Protein target profile

KP13_00667

Glycogen phosphorylase

Genome: KpKP13 Gene: AHE42286.1 glgP 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3H442

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Length 815

Pocket druggability 0.764

Direct ligand evidence 0 266 total records

Functional annotation 0 EC 4 GO

Target summary

Promising target candidate with multiple supporting evidence streams.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Main supporting evidence

Independent pocket support: FPocket + P2Rank Both predictors report a high-scoring binding site (FPocket 0.76, P2Rank 0.98). Use the 3D pocket comparison to verify whether they identify the same site. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Strong predicted binding pocket FPocket selected-pocket score 0.76. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.98. Review the complete evidence below

Risks to review

Evidence gaps

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein.

Terms and data sources used on this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target: Hit
Human identity (%): 58.904 Lower values reduce human off-target concern.
Human E-value: 3.42e-85
Gut microbiome similarity: 3.2% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 0.0 Higher values support similarity to known essential genes.

Localization

Localization: Cytoplasmic

Structure confidence

ColabFold pLDDT: 94.6 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

The selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

FPocket 0.764

Structure A0A0H3H442

Pocket Pocket 1

P2Rank 0.981

Structure A0A0H3H442

Pocket Pocket 1

ColabFold model

FPocket 0.219 · Pocket 2

P2Rank 0.985 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 153 / 4744 genomes with a hit

Prevalence 3.2%

Cross-references

External database identifiers for this protein, its structures, ligands, and metabolic reactions.

Sequence

UniProt A0A0H3H442

Chemistry

ChEMBL CHEMBL3322297 ChEMBL CHEMBL394526 ChEMBL CHEMBL440528 ChEMBL DXH ChEMBL CHEMBL134802 ChEMBL CHEMBL458655 ChEMBL CHEMBL471266 ChEMBL CHEMBL449986 ChEMBL CHEMBL459792 ChEMBL CHEMBL506011 ChEMBL CHEMBL217994 ChEMBL CHEMBL423509 ChEMBL CHEMBL480195 ChEMBL CHEMBL481534 ChEMBL CHEMBL115651 ChEMBL CHEMBL434025 ChEMBL CHEMBL472140 ChEMBL CHEMBL474193 ChEMBL CHEMBL3323454 ChEMBL CHEMBL395733 ChEMBL CHEMBL443938 ChEMBL CHEMBL472292 ChEMBL CHEMBL473851 ChEMBL CHEMBL479920 ChEMBL CHEMBL113736 ChEMBL CHEMBL133911 ChEMBL CHEMBL219059 ChEMBL CHEMBL516081 ChEMBL CHEMBL471469 ChEMBL CHEMBL473486 ChEMBL CHEMBL482146 ChEMBL CHEMBL115341 ChEMBL CHEMBL324288 ChEMBL CHEMBL326950 ChEMBL CHEMBL133832 ChEMBL CHEMBL179485 ChEMBL CHEMBL337224 ChEMBL CHEMBL396724 ChEMBL CHEMBL488273 ChEMBL CHEMBL114226 ChEMBL CHEMBL334272 ChEMBL CHEMBL474098 ChEMBL CHEMBL512725 ChEMBL CHEMBL519796 ChEMBL CHEMBL139472 ChEMBL CHEMBL481535 ChEMBL CHEMBL513400 ChEMBL CHEMBL479728 ChEMBL CHEMBL180776 ChEMBL CHEMBL475217 ChEMBL CHEMBL1084328 ChEMBL CHEMBL218714 ChEMBL CHEMBL233656 ChEMBL CHEMBL473850 ChEMBL CHEMBL473852 ChEMBL CHEMBL1084762 ChEMBL CHEMBL474297 ChEMBL CHEMBL114846 ChEMBL CHEMBL458289 ChEMBL CHEMBL231836 ChEMBL CHEMBL234950 ChEMBL CHEMBL516945 ChEMBL CHEMBL198408 ChEMBL CHEMBL217993 ChEMBL CHEMBL442404 ChEMBL CHEMBL474520 ChEMBL CHEMBL482147 ChEMBL CHEMBL2030481 ChEMBL CHEMBL475378 ChEMBL CHEMBL132191 ChEMBL CHEMBL337332 ChEMBL CHEMBL475639 ChEMBL CHEMBL114731 ChEMBL CHEMBL233447 ChEMBL CHEMBL487421 ChEMBL CHEMBL488274 ChEMBL CHEMBL231835 ChEMBL CHEMBL520765 ChEMBL CHEMBL233446 ChEMBL CHEMBL516918 ChEMBL CHEMBL113762 ChEMBL CHEMBL133274 ChEMBL CHEMBL234951 ChEMBL CHEMBL1083642 ChEMBL CHEMBL425526 ChEMBL CHEMBL433766 ChEMBL 6NE ChEMBL CHEMBL217903 ChEMBL CHEMBL181072 ChEMBL CHEMBL335077 ChEMBL CHEMBL457860 ChEMBL CHEMBL481363 ChEMBL CHEMBL115441 ChEMBL CHEMBL139461 ChEMBL CHEMBL233657 ChEMBL CHEMBL134854 ChEMBL CHEMBL475765 ChEMBL CHEMBL1082392 ChEMBL CHEMBL1084228 ChEMBL CHEMBL394527

Sequence

Primary amino-acid sequence viewer.

MNVPFSYASPTLSVEALKHSIAYKLMFIIGKDPAIANKHEWLNATLFAVRDRMVERWLRSNRAQLSQEVRQVYYLSMEFLIGRTLSNALLSLGIYDDVSSALAEMGLDLEELIDEENDPGLGNGGLGRLAACFLDSLAALGLPGRGYGIRYDYGMFKQNIVDGRQKESPDYWLEYGNPWEFERHNTRYKVRFGGRIQQEGKKTRWIETEEIIAEAYDQIIPGFDTDATNTLRLWSAQASSEINLGKFNQGDYFAAVEDKNHSENVSRVLYPDDSTYSGRELRLRQEYFLVSATVQDILSRHYMLHKTYDNLADKIAIHLNDTHPVLSIPELMRLLIDEHKFSWDEAFEVTCQVFSYTNHTLMSEALETWPVDMLGKILPRHLQIIFEINDYFLKTLQEQYPNDTDLLSRTSIIDESNGRRVRMAWLAVVVSHKVNGVSELHSRLMVESLFAEFAKIFPMRFINVTNGVTPRRWLALANPPLSKVLDEHIGRTWRTDLSQLDELKQHIDYPMVNQAVRQAKFENKQRLASYIAQQLNVVVNPKALFDVQIKRIHEYKRQLMNVLHVITRYNRIKADPQAEWVPRVNIFAGKAASAYYMAKHIIHLINDVAAVINNDPQIGDKLKVVFIPNYSVSLAQLIIPAADLSEQISLAGTEASGTSNMKFALNGALTIGTLDGANVEMQEHVGEENIFIFGNTAEEVEELRRSGYKPREYYEQDEELHQALTQIGTGVFSPAEPGRYRDLLDSLINFGDHYQVLADYRSYVDCQDRVDELYQNPEEWAYKAMLNIANMGYFSSDRTIQEYAKYIWHIDPVRL

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0030170 Binding to pyridoxal 5' phosphate, 3-hydroxy-5-(hydroxymethyl)-2-methyl4-pyridine carboxaldehyde 5' phosphate, the biologically active form of vitamin B6.
GO:0005975 The chemical reactions and pathways involving carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y.
GO:0008184 Catalysis of the reaction: glycogen + phosphate = maltodextrin + alpha-D-glucose 1-phosphate.
GO:0004645 Catalysis of the reaction: 1,4-alpha-D-glucosyl(n) + phosphate = 1,4-alpha-D-glucosyl(n-1) + alpha-D-glucose 1-phosphate.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
468	795	Gene3D	G3DSA:3.40.50.2000	Glycogen Phosphorylase B;
11	813	PANTHER	PTHR11468	GLYCOGEN PHOSPHORYLASE
11	813	InterPro	IPR000811	Glycosyl transferase, family 35
14	810	NCBIfam	TIGR02093	glycogen/starch/alpha-glucan family phosphorylase
14	810	InterPro	IPR011833	Glycogen/starch/alpha-glucan phosphorylase
25	812	Gene3D	G3DSA:3.40.50.2000	Glycogen Phosphorylase B;
25	470	FunFam	G3DSA:3.40.50.2000:FF:000034	Alpha-1,4 glucan phosphorylase
2	815	PIRSF	PIRSF000460	Glucan_phosphorylase_GlgP
2	815	InterPro	IPR000811	Glycosyl transferase, family 35
654	666	ProSitePatterns	PS00102	Phosphorylase pyridoxal-phosphate attachment site.
654	666	InterPro	IPR035090	Phosphorylase pyridoxal-phosphate attachment site
471	795	FunFam	G3DSA:3.40.50.2000:FF:000003	Alpha-1,4 glucan phosphorylase
9	814	SUPERFAMILY	SSF53756	UDP-Glycosyltransferase/glycogen phosphorylase
102	810	Pfam	PF00343	Carbohydrate phosphorylase
102	810	InterPro	IPR000811	Glycosyl transferase, family 35
18	810	CDD	cd04300	GT35_Glycogen_Phosphorylase

3D structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.

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Pocket score High Medium Low

How colors and pocket overlays are used

Uniform protein color marks the displayed model as a single molecular object.

Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.

Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.

'Alpha spheres' is FPocket's own cavity-shape geometry, imported when available and aligned with the loaded structure.

'Pocket atoms'/'Predicted site atoms' show the pocket's residue atoms instead: P2Rank reports residues rather than alpha spheres, and FPocket falls back to this when alpha-sphere geometry is unavailable or doesn't align.

'No pocket geometry' means neither alpha spheres nor residue-position data could be found for that pocket; the layer just highlights the same residues as 'Nearby residues'.

Pocket details Inspect a specific pocket, or open the full viewer

Binding pockets · FPocket

Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Site 1 FPocket #1

0.764

Likely same site as P2Rank 3 0.9 Å 12 shared residues 100% of smaller site

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Surrounding area

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.981

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Surrounding area

Site 2 P2Rank #2

0.316

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Surrounding area

Site 3 P2Rank #3

0.267

Likely same site as FPocket 1 0.9 Å 12 shared residues 100% of smaller site

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Surrounding area

Site 4 P2Rank #4

0.233

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Surrounding area

Site 5 P2Rank #5

0.193

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Surrounding area

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.985

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Surrounding area

Site 2 P2Rank #2

0.407

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Surrounding area

Site 3 P2Rank #3

0.281

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Surrounding area

Site 4 P2Rank #4

0.263

Likely same site as FPocket 2 3.6 Å 15 shared residues 100% of smaller site

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Surrounding area

Site 5 P2Rank #5

0.237

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Surrounding area

All structural evidence 0 experimental · 2 predicted

Structural evidence

0 + 2

Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold DB AF_A0A0H3H442	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_00667	ColabFold	—	—	full sequence	—	Loaded

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

266 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 216 records from similar proteins

Structural ligands 116 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

0AS PDB via homolog 488.7 Da · LogP 5.03 · TPSA 98.0 Open detail RCSB PDB

0MA PDB via homolog Detail RCSB PDB

12E PDB via homolog Detail RCSB PDB

16F PDB via homolog Detail RCSB PDB

16O PDB via homolog Detail RCSB PDB

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in Target, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
0AS RCSB PDB	2QN1	P00489	488.7 Da LogP 5.03 TPSA 98.0	1 viol.	✓ Clean	`C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C…`
0MA RCSB PDB	2QN2	P00489	470.7 Da LogP 5.98 TPSA 77.8	1 viol.	✓ Clean	`CC1(C[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(C=C1)…`
12E RCSB PDB	3MRT	P00489	342.4 Da LogP -2.32 TPSA 139.5	1 viol.	✓ Clean	`c1cnccc1/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([…`
16F RCSB PDB	3MRV	P00489	357.4 Da LogP -2.01 TPSA 146.8	1 viol.	✓ Clean	`c1cc(cc(c1)O)/C=N\NC(=S)N[C@H]2[C@@H]([C@H]([C@…`
16O RCSB PDB	3MT7	P00489	420.3 Da LogP -0.95 TPSA 126.6	1 viol.	✓ Clean	`c1cc(ccc1/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H](…`
179 RCSB PDB	3CUT	P00489	376.4 Da LogP -1.31 TPSA 148.3	1 viol.	✓ Clean	`c1ccc2cc(ccc2c1)NC(=O)C(=O)N[C@H]3[C@@H]([C@H](…`
17S RCSB PDB	3MRX	P00489	371.4 Da LogP -1.71 TPSA 135.8	1 viol.	✓ Clean	`COc1ccc(cc1)/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@…`
17T RCSB PDB	3MT8	P00489	375.8 Da LogP -1.06 TPSA 126.6	1 viol.	✓ Clean	`c1cc(ccc1/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H](…`
18O RCSB PDB	3MT9	P00489	386.4 Da LogP -1.81 TPSA 169.7	1 viol.	✓ Clean	`c1cc(ccc1/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H](…`
18S RCSB PDB	3MS2	P00489	355.4 Da LogP -1.41 TPSA 126.6	1 viol.	✓ Clean	`Cc1ccc(cc1)/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H…`
195 RCSB PDB	1Z6Q	P00489	586.5 Da LogP 5.20 TPSA 228.3	2 viol.	✓ Clean	`c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc2ccc(c(c2)NC(=O)…`
20X RCSB PDB	3MQF	P00489	359.4 Da LogP -1.58 TPSA 126.6	1 viol.	✓ Clean	`c1cc(ccc1/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H](…`
21N RCSB PDB	3MS4	P00489	409.4 Da LogP -0.70 TPSA 126.6	1 viol.	✓ Clean	`c1cc(ccc1/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H](…`
22O RCSB PDB	3MTA	P00489	420.3 Da LogP -0.95 TPSA 126.6	1 viol.	✓ Clean	`c1cc(cc(c1)Br)/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C…`
22S RCSB PDB	3MS7	P00489	375.8 Da LogP -1.06 TPSA 126.6	1 viol.	✓ Clean	`c1ccc(c(c1)/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H…`
23V RCSB PDB	3MTB	P00489	375.8 Da LogP -1.06 TPSA 126.6	1 viol.	✓ Clean	`c1cc(cc(c1)Cl)/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C…`
24S RCSB PDB	3MSC	P00489	386.4 Da LogP -1.81 TPSA 169.7	1 viol.	✓ Clean	`c1ccc(c(c1)/C=N\NC(=S)N[C@H]2[C@@H]([C@H]([C@@H…`
25E RCSB PDB	3MTD	P00489	357.4 Da LogP -2.01 TPSA 146.8	1 viol.	Alert	`c1cc(ccc1/C=N\NC(=S)N[C@H]2[C@@H]([C@H]([C@@H](…`
26M RCSB PDB	4MHO	P00489	389.4 Da LogP -0.35 TPSA 128.5	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(cc2)OCC(=O)N[C@H]3[C@@H]([C@H](…`
26O RCSB PDB	3NC4	P00489	357.4 Da LogP -2.01 TPSA 146.8	1 viol.	Alert	`c1ccc(c(c1)/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H…`
26Q RCSB PDB	4MHS	P00489	385.4 Da LogP 0.28 TPSA 119.3	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(cc2)/C=C/C(=O)N[C@H]3[C@@H]([C@…`
26R RCSB PDB	4MI3	P00489	367.4 Da LogP -0.10 TPSA 119.3	✓ Ro5	✓ Clean	`C[C@H](Cc1ccc(cc1)C(C)C)C(=O)N[C@H]2[C@@H]([C@H…`
26V RCSB PDB	4MI6	P00489	379.5 Da LogP -0.20 TPSA 119.3	✓ Ro5	✓ Clean	`c1cc2c(cc1CCCC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C…`
26W RCSB PDB	4MI9	P00489	353.4 Da LogP -0.34 TPSA 119.3	✓ Ro5	✓ Clean	`CCc1ccc(cc1)[C@H](C)CC(=O)N[C@H]2[C@@H]([C@H]([…`
26Y RCSB PDB	4MIC	P00489	351.4 Da LogP -0.26 TPSA 119.3	✓ Ro5	✓ Clean	`CC(C)c1ccc(cc1)/C=C/C(=O)N[C@H]2[C@@H]([C@H]([C…`
2TH RCSB PDB	2GJ4	P00489	332.8 Da LogP 3.27 TPSA 65.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)C[C@H]([C@@H]2O)NC(=O)c3cc4cc(sc4[nH…`
376 RCSB PDB	3CUU	P00489	376.4 Da LogP -1.31 TPSA 148.3	1 viol.	✓ Clean	`c1ccc2c(c1)cccc2NC(=O)C(=O)N[C@H]3[C@@H]([C@H](…`
3TH RCSB PDB	2GM9	P00489	345.8 Da LogP 3.18 TPSA 74.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)C[C@H](C(=O)N2)NC(=O)c3cc4cc(sc4[nH]…`
4D0 RCSB PDB	4YI3	P00489	430.5 Da LogP -0.09 TPSA 148.3	1 viol.	✓ Clean	`c1ccc(cc1)c2ccc(cc2)CCC(=O)NC(=O)N[C@H]3[C@@H](…`
4D1 RCSB PDB	4YI5	P00489	394.4 Da LogP -0.55 TPSA 148.3	1 viol.	✓ Clean	`CC(C)c1ccc(cc1)/C=C/C(=O)NC(=O)N[C@H]2[C@@H]([C…`
57D RCSB PDB	3EBO	P00489	254.2 Da LogP 2.87 TPSA 70.7	✓ Ro5	✓ Clean	`c1ccc(cc1)C2=CC(=O)c3c(cc(cc3O2)O)O`
62N RCSB PDB	3ZCQ	P00489	394.3 Da LogP -1.06 TPSA 148.3	1 viol.	✓ Clean	`c1cc(ccc1C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H](…`
7LS RCSB PDB	5MEM	P00489	466.5 Da LogP -0.05 TPSA 169.9	1 viol.	✓ Clean	`c1ccc2c(c1)C(=O)c3cc(ccc3N2)NC4=NC(=O)N(C=C4)[C…`
9GP RCSB PDB	3G2J	P00489	237.2 Da LogP -4.11 TPSA 139.5	1 viol.	✓ Clean	`C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=O)CO)…`
9L2 RCSB PDB	5O50	P00489	305.3 Da LogP -0.44 TPSA 124.6	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c[nH]c(n2)[C@H]3[C@@H]([C@H]([C@@H]…`
9L8 RCSB PDB	5O56	P00489	356.4 Da LogP 0.11 TPSA 137.5	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)c3nc([nH]n3)[C@H]4[C@@H]([C@H](…`
9LB RCSB PDB	5O54	P00489	306.3 Da LogP -1.05 TPSA 137.5	✓ Ro5	✓ Clean	`c1ccc(cc1)c2[nH]c(nn2)[C@H]3[C@@H]([C@H]([C@@H]…`
AZZ RCSB PDB	3BCR	P00489	267.2 Da LogP -0.20 TPSA 133.1	✓ Ro5	Alert	`CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[…`
B0W RCSB PDB	5OWY	P00489	351.3 Da LogP -1.32 TPSA 169.0	1 viol.	✓ Clean	`c1cc(ccc1c2[nH]c(nn2)[C@H]3[C@@H]([C@H]([C@@H](…`
B0Z RCSB PDB	5OWZ	P00489	375.3 Da LogP 0.01 TPSA 131.7	✓ Ro5	✓ Clean	`c1cc(ccc1c2[nH]c(nn2)[C@H]3[C@@H]([C@H]([C@@H](…`
B1K RCSB PDB	5OX1	P00489	337.3 Da LogP -1.00 TPSA 141.0	✓ Ro5	✓ Clean	`COc1ccc(cc1)c2[nH]nc(n2)[C@H]3[C@@H]([C@H]([C@@…`
BIN RCSB PDB	1C8L	P00489	406.8 Da LogP 3.58 TPSA 104.8	✓ Ro5	✓ Clean	`CC[n+]1c(c(c(c(c1C(=O)O)C(=O)O)c2ccccc2Cl)C(=O)…`
BN2 RCSB PDB	1WUT	P00489	487.8 Da LogP 6.02 TPSA 104.7	1 viol.	✓ Clean	`c1ccc(c(c1)C(=O)NC(=O)Nc2cc(c(c(c2)Cl)OCCCCCCC(…`
BN3 RCSB PDB	1WUY	P00489	445.7 Da LogP 4.85 TPSA 104.7	✓ Ro5	✓ Clean	`c1cc(c(cc1OCCCC(=O)O)Cl)NC(=O)NC(=O)c2ccc(cc2Cl…`
BN4 RCSB PDB	1WV0	P00489	439.3 Da LogP 4.82 TPSA 104.7	✓ Ro5	✓ Clean	`Cc1c(c(ccc1NC(=O)NC(=O)c2ccc(cc2Cl)Cl)OCCCC(=O)…`
BN5 RCSB PDB	1WV1	P00489	439.3 Da LogP 4.90 TPSA 104.7	✓ Ro5	✓ Clean	`Cc1c(cccc1OCCCCC(=O)O)NC(=O)NC(=O)c2ccc(cc2Cl)Cl`
CAW RCSB PDB	3ZCS	P00489	376.4 Da LogP -0.92 TPSA 148.3	1 viol.	✓ Clean	`c1ccc2c(c1)cccc2C(=O)NC(=O)N[C@H]3[C@@H]([C@H](…`
CFF RCSB PDB	1C8L	P00489	194.2 Da LogP -1.03 TPSA 61.8	✓ Ro5	✓ Clean	`Cn1cnc2c1C(=O)N(C(=O)N2C)C`
CGG RCSB PDB	5MCB	P00489	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@@H]([C@@…`
CKQ RCSB PDB	6F3J	P00489	427.4 Da LogP 0.35 TPSA 169.0	1 viol.	✓ Clean	`c1cc(ccc1c2ccc(cc2)C(=O)O)c3[nH]c(nn3)[C@H]4[C@…`
CKW RCSB PDB	6F3S	P00489	383.4 Da LogP 0.65 TPSA 131.7	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(cc2)c3[nH]c(nn3)[C@H]4[C@@H]([C…`
CKZ RCSB PDB	6F3R	P00489	395.4 Da LogP 0.56 TPSA 131.7	✓ Ro5	✓ Clean	`c1ccc-2c(c1)Cc3c2ccc(c3)c4[nH]c(nn4)[C@H]5[C@@H…`
CNK RCSB PDB	6F3U	P00489	357.4 Da LogP 0.14 TPSA 131.7	✓ Ro5	✓ Clean	`c1ccc2c(c1)cccc2c3[nH]c(nn3)[C@H]4[C@@H]([C@H](…`
CPB RCSB PDB	1C8K	P00489	401.8 Da LogP 3.30 TPSA 94.1	✓ Ro5	✓ Clean	`C[N@]1CC[C@@H]([C@@H](C1)O)c2c(cc(c3c2OC(=CC3=O…`
D1F RCSB PDB	4EJ2	P00489	368.4 Da LogP -1.56 TPSA 145.0	✓ Ro5	✓ Clean	`CCCCCC#CC1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)O`
D1I RCSB PDB	4EKE	P00489	368.4 Da LogP -0.31 TPSA 138.2	✓ Ro5	✓ Clean	`CCCCCC1=CC2=CN(C(=O)N=C2O1)[C@H]3[C@@H]([C@H]([…`
D1J RCSB PDB	4EKY	P00489	340.3 Da LogP -2.34 TPSA 145.0	✓ Ro5	✓ Clean	`CCCC#CC1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)O`
D1K RCSB PDB	4EL0	P00489	340.3 Da LogP -1.09 TPSA 138.2	✓ Ro5	✓ Clean	`CCCC1=CC2=CN(C(=O)N=C2O1)[C@H]3[C@@H]([C@H]([C@…`
DK4 RCSB PDB	3L7C	P00489	294.2 Da LogP -2.37 TPSA 124.8	✓ Ro5	✓ Clean	`C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@H]([C@@H]([C@…`
DK5 RCSB PDB	3L7D	P00489	363.3 Da LogP 0.47 TPSA 113.7	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)NC2=NC(=O)N(C=C2)[C@H]3C[C@H]([C…`
DKX RCSB PDB	3L79	P00489	276.2 Da LogP -2.51 TPSA 124.8	✓ Ro5	✓ Clean	`C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H…`
DKY RCSB PDB	3L7A	P00489	379.3 Da LogP -0.55 TPSA 133.9	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)NC2=NC(=O)N(C=C2)[C@H]3[C@@H]([C…`
DKZ RCSB PDB	3L7B	P00489	275.2 Da LogP -2.22 TPSA 130.8	✓ Ro5	✓ Clean	`C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@H]([C@@H]([C@H…`
DL8 RCSB PDB	2PYI	P00489	364.4 Da LogP -2.14 TPSA 150.0	✓ Ro5	✓ Clean	`c1ccc(cc1)c2cn(nn2)CC(=O)N[C@H]3[C@@H]([C@H]([C…`
DTT RCSB PDB	4CTN	P00489	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
F59 RCSB PDB	2QLN	P00489	402.4 Da LogP -0.41 TPSA 148.3	1 viol.	✓ Clean	`c1ccc(cc1)c2ccc(cc2)C(=O)NC(=O)N[C@H]3[C@@H]([C…`
F68 RCSB PDB	2QLM	P00489	340.3 Da LogP -1.77 TPSA 148.3	1 viol.	✓ Clean	`Cc1ccc(cc1)C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H…`
F85 RCSB PDB	3ZCR	P00489	382.4 Da LogP -0.78 TPSA 148.3	1 viol.	✓ Clean	`CC(C)(C)c1ccc(cc1)C(=O)NC(=O)N[C@H]2[C@@H]([C@H…`
FRX RCSB PDB	2IEI	P00489	446.9 Da LogP 1.68 TPSA 114.5	✓ Ro5	✓ Clean	`c1ccc2c(c1)C[C@@H](C(=O)N2CC(=O)NCCO)NC(=O)c3cc…`
FRY RCSB PDB	2IEG	P00489	402.9 Da LogP 1.08 TPSA 104.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)C[C@@H](C(=O)N2CC(=O)N)NC(=O)C3=CC4=…`
GDE RCSB PDB	4Z5X	P00489	170.1 Da LogP 0.50 TPSA 98.0	✓ Ro5	Alert	`c1c(cc(c(c1O)O)O)C(=O)O`
GLS RCSB PDB	1A8I	P00489	248.2 Da LogP -4.00 TPSA 148.3	1 viol.	✓ Clean	`C([C@@H]1[C@H]([C@@H]([C@H]([C@]2(O1)C(=O)NC(=O…`
HT8 RCSB PDB	6QA6	P00489	358.4 Da LogP -1.11 TPSA 131.6	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)C3=N[C@]4([C@@H]([C@H]([C@@H]([…`
HTE RCSB PDB	6QA8	P00489	308.3 Da LogP -2.27 TPSA 131.6	✓ Ro5	✓ Clean	`c1ccc(cc1)C2=N[C@]3([C@@H]([C@H]([C@@H]([C@H](O…`
HTP RCSB PDB	1AXR	P00489	202.2 Da LogP -3.00 TPSA 113.5	✓ Ro5	✓ Clean	`c1c2[n+]([nH]n1)[C@@H]([C@H]([C@@H]([C@H]2O)O)O…`
HTW RCSB PDB	6QA7	P00489	358.4 Da LogP -1.11 TPSA 131.6	✓ Ro5	✓ Clean	`c1ccc2c(c1)cccc2C3=N[C@]4([C@@H]([C@H]([C@@H]([…`
IAA RCSB PDB	1Z62	P00489	335.3 Da LogP 1.91 TPSA 100.7	✓ Ro5	✓ Clean	`C1C=CC=C\2C1=N/C(=C\3/C4=CC=CCC4=NC3=O)/C2=N/OC…`
IMK RCSB PDB	1XKX	P00489	294.3 Da LogP -0.61 TPSA 118.8	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)nc([nH]2)[C@H]3[C@@H]([C@H]([C@@H](…`
IMP RCSB PDB	1ABB	P00489	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O…`
JN2 RCSB PDB	6R0H	P00489	377.4 Da LogP 0.02 TPSA 119.3	✓ Ro5	✓ Clean	`c1cc(cc(c1)C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H…`
JNB RCSB PDB	6R0I	P00489	359.4 Da LogP -0.12 TPSA 119.3	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(cc2)C(=O)N[C@H]3[C@@H]([C@H]([C…`
KOT RCSB PDB	3G2H	P00489	307.3 Da LogP -1.08 TPSA 120.9	✓ Ro5	✓ Clean	`c1ccc(cc1)c2cn(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C…`
KS2 RCSB PDB	5LRD	P00489	321.3 Da LogP -0.70 TPSA 131.7	✓ Ro5	✓ Clean	`Cc1ccc(cc1)c2[nH]c(nn2)[C@H]3[C@@H]([C@H]([C@@H…`
KUQ RCSB PDB	6S4H	P00489	306.3 Da LogP -0.41 TPSA 118.8	✓ Ro5	✓ Clean	`c1ccc(cc1)c2[nH]cc(n2)[C@H]3[C@@H]([C@H]([C@@H]…`
KV5 RCSB PDB	6S4O	P00489	356.4 Da LogP 0.74 TPSA 118.8	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)c3[nH]cc(n3)[C@H]4[C@@H]([C@H](…`
KVE RCSB PDB	6S4P	P00489	373.4 Da LogP 1.48 TPSA 103.0	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)c3csc(n3)[C@H]4[C@@H]([C@H]([C@…`
KVH RCSB PDB	6S4R	P00489	373.4 Da LogP 1.48 TPSA 103.0	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)c3nc(cs3)[C@H]4[C@@H]([C@H]([C@…`
KVN RCSB PDB	6S52	P00489	308.3 Da LogP -1.69 TPSA 133.8	✓ Ro5	✓ Clean	`c1ccc(cc1)c2nnn(n2)[C@H]3[C@@H]([C@H]([C@@H]([C…`
KVQ RCSB PDB	6S51	P00489	323.4 Da LogP 0.32 TPSA 103.0	✓ Ro5	✓ Clean	`c1ccc(cc1)c2nc(cs2)[C@H]3[C@@H]([C@H]([C@@H]([C…`
KVW RCSB PDB	6S4K	P00489	323.4 Da LogP 0.32 TPSA 103.0	✓ Ro5	✓ Clean	`c1ccc(cc1)c2csc(n2)[C@H]3[C@@H]([C@H]([C@@H]([C…`
LEW RCSB PDB	3G2L	P00489	357.4 Da LogP 0.07 TPSA 120.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)cccc2c3cn(nn3)[C@H]4[C@@H]([C@H]([C@…`
M07 RCSB PDB	2QRG	P00489	325.3 Da LogP -1.01 TPSA 121.0	✓ Ro5	✓ Clean	`COc1ccc(cc1)C2=NO[C@]3(C2)[C@@H]([C@H]([C@@H]([…`
M08 RCSB PDB	2QRH	P00489	295.3 Da LogP -1.02 TPSA 111.7	✓ Ro5	✓ Clean	`c1ccc(cc1)C2=NO[C@]3(C2)[C@@H]([C@H]([C@@H]([C@…`
M09 RCSB PDB	2QRM	P00489	342.3 Da LogP -1.27 TPSA 154.6	✓ Ro5	✓ Clean	`c1cc(ccc1C2C[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)…`
M7C RCSB PDB	4CTO	P00489	368.4 Da LogP -1.78 TPSA 148.7	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)/N=C\2/NC(=O)[C@]3(S2)[C@@H]([C@…`
M8P RCSB PDB	4CTN	P00489	418.4 Da LogP -0.63 TPSA 148.7	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)C(=O)/N=C\3/NC(=O)[C@]4(S3)[C@@…`
MIF RCSB PDB	4CTM	P00489	264.3 Da LogP -3.05 TPSA 143.1	1 viol.	✓ Clean	`C([C@@H]1[C@H]([C@@H]([C@H]([C@]2(O1)C(=O)NC(=N…`
N85 RCSB PDB	3ZCV	P00489	365.3 Da LogP -1.59 TPSA 164.1	1 viol.	✓ Clean	`c1ccc2c(c1)cc([nH]2)C(=O)NC(=O)N[C@H]3[C@@H]([C…`
NTZ RCSB PDB	1NOI	P00489	202.2 Da LogP -3.02 TPSA 124.5	✓ Ro5	✓ Clean	`C([C@@H]1[C@H]([C@@H]([C@H](c2n1nnn2)O)O)O)O`
O9Q RCSB PDB	6Y55	P00489	268.3 Da LogP 3.18 TPSA 70.7	✓ Ro5	✓ Clean	`Cc1cccc(c1)C2=CC(=O)c3c(cc(cc3O2)O)O`
O9T RCSB PDB	6Y5C	P00489	268.3 Da LogP 3.18 TPSA 70.7	✓ Ro5	✓ Clean	`Cc1ccc(cc1)C2=CC(=O)c3c(cc(cc3O2)O)O`
O9Z RCSB PDB	6Y5O	P00489	272.2 Da LogP 3.01 TPSA 70.7	✓ Ro5	✓ Clean	`c1cc(ccc1C2=CC(=O)c3c(cc(cc3O2)O)O)F`
OAK RCSB PDB	3G2N	P00489	283.3 Da LogP -1.78 TPSA 119.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H]…`
PDP RCSB PDB	1ABB	P00489	327.1 Da LogP 0.63 TPSA 163.5	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)CO[P@](=O)(O)OP(=O)(O)O)C=O)O`
PLR RCSB PDB	2GJ4	P00489	233.2 Da LogP 1.01 TPSA 99.9	✓ Ro5	✓ Clean	`Cc1c(cnc(c1O)C)COP(=O)(O)O`
QUE RCSB PDB	4MRA	P00489	302.2 Da LogP 1.99 TPSA 131.4	✓ Ro5	Alert	`c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O`
RDD RCSB PDB	3BD6	P00489	261.2 Da LogP -4.16 TPSA 157.6	✓ Ro5	✓ Clean	`C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=O)NC(=O)NC2…`
REF RCSB PDB	4YUA	P00489	302.2 Da LogP 1.31 TPSA 141.3	✓ Ro5	Alert	`c1c2c-3c(c(c1O)O)OC(=O)c4c3c(c(c(c4)O)O)OC2=O`
RUG RCSB PDB	3G2I	P00489	261.2 Da LogP -3.26 TPSA 141.1	✓ Ro5	✓ Clean	`c1c(nnn1[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O…`
S06 RCSB PDB	2QRP	P00489	347.4 Da LogP -0.02 TPSA 111.4	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)C3C[C@]4([C@@H]([C@H]([C@@H]([C…`
S13 RCSB PDB	2QRQ	P00489	311.3 Da LogP -0.87 TPSA 111.4	✓ Ro5	✓ Clean	`Cc1ccc(cc1)C2C[C@]3([C@@H]([C@H]([C@@H]([C@H](O…`
SKY RCSB PDB	3G2K	P00489	357.4 Da LogP 0.07 TPSA 120.9	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)c3cn(nn3)[C@H]4[C@@H]([C@H]([C@…`
THM RCSB PDB	3BCU	P00489	242.2 Da LogP -1.51 TPSA 104.6	✓ Ro5	✓ Clean	`CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O`
Z15 RCSB PDB	3NP7	P00489	306.7 Da LogP -0.73 TPSA 130.6	1 viol.	✓ Clean	`c1c(c(cc(c1O)Cl)O)[C@H]2[C@@H]([C@H]([C@@H]([C@…`
Z2T RCSB PDB	3NP9	P00489	320.7 Da LogP -0.43 TPSA 119.6	✓ Ro5	✓ Clean	`COc1cc(c(c(c1)Cl)O)[C@H]2[C@@H]([C@H]([C@@H]([C…`
Z57 RCSB PDB	3NPA	P00489	351.1 Da LogP -0.62 TPSA 130.6	1 viol.	✓ Clean	`c1c(c(cc(c1O)Br)O)[C@H]2[C@@H]([C@H]([C@@H]([C@…`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL3322297 ChEMBL	P11217	8.80 ~1.6 nM	169.1 Da LogP -0.08 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(O)C1=C(C(=O)O)NC=CC1`
CHEMBL394526 ChEMBL	P06737	8.70 ~2.0 nM	454.3 Da LogP 2.58 TPSA 105.7	✓ Ro5	✓ Clean	`O=C(NC1Cc2ccccc2N(C[C@@H](O)CO)C1=O)c1cc2sc(Cl)…`
CHEMBL440528 ChEMBL	P06737	8.70 ~2.0 nM	458.4 Da LogP 4.68 TPSA 135.1	✓ Ro5	✓ Clean	`COc1ccnc(C(=O)Nc2cc3ccccc3cc2Oc2ccc(C(=O)O)c(C(…`
DXH ChEMBL	P06737	8.62 ~2.4 nM	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL134802 ChEMBL	P11217	8.52 ~3.0 nM	473.4 Da LogP 4.58 TPSA 169.0	✓ Ro5	✓ Clean	`O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1…`
CHEMBL458655 ChEMBL	P06737	8.52 ~3.0 nM	589.7 Da LogP 7.09 TPSA 116.8	2 viol.	✓ Clean	`Cc1cc(CC2CC2)cc(C)c1NC(=O)Nc1cc(-c2cccc(F)c2)cc…`
CHEMBL471266 ChEMBL	P06737	8.52 ~3.0 nM	561.7 Da LogP 6.32 TPSA 126.0	2 viol.	✓ Clean	`COc1ccc(-c2ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C…`
CHEMBL449986 ChEMBL	P06737	8.40 ~4.0 nM	577.7 Da LogP 7.09 TPSA 116.8	2 viol.	✓ Clean	`CCCc1cc(C)c(NC(=O)Nc2cc(-c3cccc(F)c3)ccc2C(=O)N…`
CHEMBL459792 ChEMBL	P06737	8.40 ~4.0 nM	513.6 Da LogP 5.43 TPSA 116.8	2 viol.	✓ Clean	`Cc1cc(CC2CC2)cc(C)c1NC(=O)Nc1cc(F)ccc1C(=O)N[C@…`
CHEMBL506011 ChEMBL	P06737	8.40 ~4.0 nM	589.7 Da LogP 6.96 TPSA 126.0	2 viol.	✓ Clean	`CCCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(OC)cc3)ccc2C(=O)…`
CHEMBL217994 ChEMBL	P06737	8.30 ~5.0 nM	410.3 Da LogP 3.97 TPSA 65.2	✓ Ro5	✓ Clean	`CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2sc(Cl)c(Cl…`
CHEMBL423509 ChEMBL	P06737	8.30 ~5.0 nM	514.9 Da LogP 4.50 TPSA 147.3	1 viol.	✓ Clean	`CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O…`
CHEMBL480195 ChEMBL	P06737	8.30 ~5.0 nM	598.4 Da LogP 7.45 TPSA 116.8	2 viol.	✓ Clean	`O=C(Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1)…`
CHEMBL481534 ChEMBL	P06737	8.30 ~5.0 nM	501.6 Da LogP 6.71 TPSA 107.5	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)…`
CHEMBL115651 ChEMBL	P11217	8.22 ~6.0 nM	504.4 Da LogP 5.24 TPSA 104.1	2 viol.	✓ Clean	`CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O…`
CHEMBL434025 ChEMBL	P06737	8.22 ~6.0 nM	503.4 Da LogP 4.15 TPSA 108.2	1 viol.	✓ Clean	`O=C(NCCOCCOCCNC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cc2cc…`
CHEMBL472140 ChEMBL	P06737	8.22 ~6.0 nM	487.6 Da LogP 6.17 TPSA 107.5	1 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O…`
CHEMBL474193 ChEMBL	P06737	8.22 ~6.0 nM	531.7 Da LogP 6.33 TPSA 116.8	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O…`
CHEMBL3323454 ChEMBL	P00489	8.15 ~7.1 nM	504.6 Da LogP 5.33 TPSA 104.7	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Cc2cc3ccccc3cc2C(=O)N[C@H](C(=O…`
CHEMBL395733 ChEMBL	P06737	8.15 ~7.1 nM	424.3 Da LogP 3.22 TPSA 85.4	✓ Ro5	✓ Clean	`O=C(NC1Cc2ccccc2N(CCO)C1=O)c1cc2sc(Cl)c(Cl)c2[n…`
CHEMBL443938 ChEMBL	P06737	8.15 ~7.1 nM	595.7 Da LogP 7.23 TPSA 116.8	2 viol.	✓ Clean	`CCCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)c(F)c3)ccc2C(=…`
CHEMBL472292 ChEMBL	P06737	8.15 ~7.1 nM	549.6 Da LogP 6.45 TPSA 116.8	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)cc3)ccc2C(=O)N[C…`
CHEMBL473851 ChEMBL	P06737	8.15 ~7.1 nM	505.6 Da LogP 5.80 TPSA 116.8	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O…`
CHEMBL479920 ChEMBL	P06737	8.10 ~7.9 nM	561.7 Da LogP 6.32 TPSA 126.0	2 viol.	✓ Clean	`COc1cccc(-c2ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)OC(…`
CHEMBL113736 ChEMBL	P11217	8.08 ~8.3 nM	420.9 Da LogP 3.23 TPSA 106.9	✓ Ro5	✓ Clean	`CCN1C(C)=C(C(=O)NCC(C)C)C(c2ccccc2Cl)C(C(=O)O)=…`
CHEMBL133911 ChEMBL	P11217	8.05 ~8.9 nM	441.3 Da LogP 3.57 TPSA 169.0	✓ Ro5	✓ Clean	`O=C(Nc1c(F)cccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(…`
CHEMBL219059 ChEMBL	P06737	8.05 ~8.9 nM	367.3 Da LogP 3.92 TPSA 65.1	✓ Ro5	✓ Clean	`O=C(N[C@@H]1Cc2ccccc2[C@H]1O)c1cc2sc(Cl)c(Cl)c2…`
CHEMBL516081 ChEMBL	P06737	8.05 ~8.9 nM	475.6 Da LogP 6.03 TPSA 107.5	1 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](CCC…`
CHEMBL471469 ChEMBL	P06737	8.00 ~10.0 nM	531.7 Da LogP 6.31 TPSA 116.8	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc(-c3ccccc3)ccc2C(=O)N[C@H]…`
CHEMBL473486 ChEMBL	P06737	8.00 ~10.0 nM	501.6 Da LogP 5.43 TPSA 116.8	2 viol.	✓ Clean	`CCCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)…`
CHEMBL482146 ChEMBL	P06737	8.00 ~10.0 nM	501.6 Da LogP 6.56 TPSA 107.5	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@](C)(C(…`
CHEMBL115341 ChEMBL	P11217	7.96 ~11.0 nM	530.0 Da LogP 4.61 TPSA 122.6	1 viol.	✓ Clean	`COc1ccc(CN2C(C)=C(C(=O)OC(C)C)C(c3ccccc3Cl)C(C(…`
CHEMBL324288 ChEMBL	P11217	7.96 ~11.0 nM	373.4 Da LogP 2.75 TPSA 104.1	✓ Ro5	✓ Clean	`CCN1C(C)=C(C(=O)OC(C)C)[C@@H](c2ccccc2)C(C(=O)O…`
CHEMBL326950 ChEMBL	P06737	7.96 ~11.0 nM	454.9 Da LogP 3.77 TPSA 106.9	✓ Ro5	✓ Clean	`CCN1C(C)=C(C(=O)NCc2ccccc2)C(c2ccccc2Cl)C(C(=O)…`
CHEMBL133832 ChEMBL	P11217	7.92 ~12.0 nM	462.8 Da LogP 5.33 TPSA 125.8	1 viol.	✓ Clean	`O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1…`
CHEMBL179485 ChEMBL	P06737	7.92 ~12.0 nM	427.9 Da LogP 0.95 TPSA 119.6	✓ Ro5	✓ Clean	`O=C(NCC(=O)N(CCO)C1CCS(=O)(=O)CC1)c1cc2cc(Cl)cc…`
CHEMBL337224 ChEMBL	P06737	7.92 ~12.0 nM	496.4 Da LogP 5.69 TPSA 125.8	1 viol.	✓ Clean	`O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1…`
CHEMBL396724 ChEMBL	P06737	7.92 ~12.0 nM	419.9 Da LogP 1.92 TPSA 105.7	✓ Ro5	✓ Clean	`O=C(N[C@H]1Cc2ccccc2N(C[C@H](O)CO)C1=O)c1cc2cc(…`
CHEMBL488273 ChEMBL	P06737	7.92 ~12.0 nM	518.3 Da LogP 5.99 TPSA 58.2	2 viol.	✓ Clean	`O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCSCCNC(=O)/C=C/c1cc…`
CHEMBL114226 ChEMBL	P11217	7.89 ~12.9 nM	406.9 Da LogP 2.98 TPSA 106.9	✓ Ro5	✓ Clean	`CCN1C(C)=C(C(=O)NC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C…`
CHEMBL334272 ChEMBL	P06737	7.89 ~12.9 nM	538.8 Da LogP 5.90 TPSA 104.1	2 viol.	✓ Clean	`CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O…`
CHEMBL474098 ChEMBL	P06737	7.89 ~12.9 nM	495.6 Da LogP 5.80 TPSA 107.5	1 viol.	✓ Clean	`Cc1cc(CC2CC2)cc(C)c1NC(=O)Nc1cc(F)ccc1C(=O)N[C@…`
CHEMBL512725 ChEMBL	P06737	7.89 ~12.9 nM	567.6 Da LogP 6.59 TPSA 116.8	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)c(F)c3)ccc2C(=O)…`
CHEMBL519796 ChEMBL	P06737	7.89 ~12.9 nM	523.6 Da LogP 6.42 TPSA 107.5	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(=O)O)C…`
CHEMBL139472 ChEMBL	P11217	7.85 ~14.1 nM	339.8 Da LogP 3.11 TPSA 74.0	✓ Ro5	✓ Clean	`O=C(N[C@@H]1Cc2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1`
CHEMBL481535 ChEMBL	P06737	7.85 ~14.1 nM	529.7 Da LogP 7.49 TPSA 107.5	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)…`
CHEMBL513400 ChEMBL	P06737	7.85 ~14.1 nM	473.6 Da LogP 5.78 TPSA 107.5	1 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O…`
CHEMBL479728 ChEMBL	P06737	7.82 ~15.1 nM	549.6 Da LogP 6.45 TPSA 116.8	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc(-c3cccc(F)c3)ccc2C(=O)N[C…`
CHEMBL180776 ChEMBL	P06737	7.80 ~15.8 nM	377.9 Da LogP 2.70 TPSA 85.4	✓ Ro5	✓ Clean	`CC(O)CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1`
CHEMBL475217 ChEMBL	P06737	7.80 ~15.8 nM	539.6 Da LogP 6.20 TPSA 116.8	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O…`
CHEMBL1084328 ChEMBL	P06737	7.77 ~17.0 nM	467.4 Da LogP 4.71 TPSA 91.4	✓ Ro5	✓ Clean	`COCCC(C(=O)O)[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2s…`
CHEMBL218714 ChEMBL	P06737	7.77 ~17.0 nM	375.9 Da LogP 3.31 TPSA 65.2	✓ Ro5	✓ Clean	`CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)sc2[…`
CHEMBL233656 ChEMBL	P06737	7.77 ~17.0 nM	383.8 Da LogP 2.50 TPSA 85.4	✓ Ro5	✓ Clean	`O=C(NC1Cc2ccccc2N(CCO)C1=O)c1cc2cc(Cl)ccc2[nH]1`
CHEMBL473850 ChEMBL	P06737	7.77 ~17.0 nM	491.6 Da LogP 5.41 TPSA 116.8	1 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O…`
CHEMBL473852 ChEMBL	P06737	7.77 ~17.0 nM	503.6 Da LogP 5.55 TPSA 116.8	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O…`
CHEMBL1084762 ChEMBL	P06737	7.75 ~17.8 nM	409.3 Da LogP 4.45 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(O)C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c…`
CHEMBL474297 ChEMBL	P06737	7.72 ~19.1 nM	483.6 Da LogP 5.80 TPSA 107.5	1 viol.	✓ Clean	`CCCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)…`
CHEMBL114846 ChEMBL	P11217	7.70 ~20.0 nM	392.8 Da LogP 2.59 TPSA 106.9	✓ Ro5	✓ Clean	`CCNC(=O)C1=C(C)N(CC)C(C(=O)O)=C(C(=O)O)C1c1cccc…`
CHEMBL458289 ChEMBL	P06737	7.70 ~20.0 nM	412.8 Da LogP 4.97 TPSA 65.1	✓ Ro5	✓ Clean	`O=C(Nc1c(F)cc2c(c1F)CCC(F)(F)[C@@H]2O)c1cc2cc(C…`
CHEMBL231836 ChEMBL	P06737	7.68 ~20.9 nM	419.9 Da LogP 1.92 TPSA 105.7	✓ Ro5	✓ Clean	`O=C(N[C@@H]1Cc2ccccc2N(C[C@H](O)CO)C1=O)c1cc2cc…`
CHEMBL234950 ChEMBL	P06737	7.68 ~20.9 nM	403.9 Da LogP 2.95 TPSA 85.4	✓ Ro5	✓ Clean	`O=C(NC1Cc2ccccc2N(CCCO)C1=O)c1cc2cc(Cl)sc2[nH]1`
CHEMBL516945 ChEMBL	P06737	7.68 ~20.9 nM	514.4 Da LogP 6.55 TPSA 107.5	2 viol.	✓ Clean	`O=C(Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1)…`
CHEMBL198408 ChEMBL	P06737	7.64 ~22.9 nM	338.7 Da LogP 3.16 TPSA 87.7	✓ Ro5	✓ Clean	`COc1ccc(O)cc1NC(=O)NC(=O)c1ccc(F)cc1Cl`
CHEMBL217993 ChEMBL	P06737	7.64 ~22.9 nM	499.2 Da LogP 4.18 TPSA 65.2	✓ Ro5	✓ Clean	`CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2sc(Br)c(Br…`
CHEMBL442404 ChEMBL	P06737	7.64 ~22.9 nM	472.4 Da LogP 5.19 TPSA 156.1	1 viol.	✓ Clean	`O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1…`
CHEMBL474520 ChEMBL	P06737	7.64 ~22.9 nM	500.3 Da LogP 6.43 TPSA 58.2	2 viol.	✓ Clean	`O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCNC(=O)/C=C/c1cc…`
CHEMBL482147 ChEMBL	P06737	7.64 ~22.9 nM	461.6 Da LogP 5.78 TPSA 107.5	1 viol.	✓ Clean	`CCCC[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C…`
CHEMBL2030481 ChEMBL	P00489	7.62 ~24.0 nM	504.3 Da LogP 5.56 TPSA 96.6	2 viol.	✓ Clean	`O=C(O)c1ccccc1-n1cc(C(=O)O)c(=O)c2cc(Cc3c(F)cc(…`
CHEMBL475378 ChEMBL	P06737	7.62 ~24.0 nM	553.7 Da LogP 6.59 TPSA 116.8	2 viol.	✓ Clean	`CC[C@@H](OCc1ccccc1)[C@H](NC(=O)c1cc2ccccc2cc1N…`
CHEMBL132191 ChEMBL	P11217	7.60 ~25.1 nM	423.3 Da LogP 3.43 TPSA 169.0	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc([N+…`
CHEMBL337332 ChEMBL	P06737	7.60 ~25.1 nM	353.8 Da LogP 3.14 TPSA 65.2	✓ Ro5	✓ Clean	`CN1C(=O)C(NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc21`
CHEMBL475639 ChEMBL	P06737	7.60 ~25.1 nM	489.6 Da LogP 6.42 TPSA 107.5	1 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](CCC…`
CHEMBL114731 ChEMBL	P11217	7.58 ~26.3 nM	469.9 Da LogP 4.59 TPSA 104.1	✓ Ro5	✓ Clean	`CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O…`
CHEMBL233447 ChEMBL	P06737	7.58 ~26.3 nM	389.9 Da LogP 2.56 TPSA 85.4	✓ Ro5	✓ Clean	`O=C(NC1Cc2ccccc2N(CCO)C1=O)c1cc2cc(Cl)sc2[nH]1`
CHEMBL487421 ChEMBL	P06737	7.58 ~26.3 nM	502.2 Da LogP 5.28 TPSA 67.4	2 viol.	✓ Clean	`O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCOCCNC(=O)/C=C/c1cc…`
CHEMBL488274 ChEMBL	P06737	7.58 ~26.3 nM	534.3 Da LogP 5.01 TPSA 81.3	2 viol.	✓ Clean	`O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCC[S+]([O-])CCNC(=O)…`
CHEMBL231835 ChEMBL	P06737	7.57 ~26.9 nM	419.9 Da LogP 1.92 TPSA 105.7	✓ Ro5	✓ Clean	`O=C(N[C@H]1Cc2ccccc2N(C[C@@H](O)CO)C1=O)c1cc2cc…`
CHEMBL520765 ChEMBL	P06737	7.57 ~26.9 nM	521.6 Da LogP 6.15 TPSA 107.5	2 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)…`
CHEMBL233446 ChEMBL	P06737	7.55 ~28.2 nM	384.8 Da LogP 3.09 TPSA 89.0	✓ Ro5	✓ Clean	`N#CCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc…`
CHEMBL516918 ChEMBL	P06737	7.55 ~28.2 nM	561.7 Da LogP 6.32 TPSA 126.0	2 viol.	✓ Clean	`COc1ccccc1-c1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)OC…`
CHEMBL113762 ChEMBL	P11217	7.54 ~28.8 nM	504.4 Da LogP 5.24 TPSA 104.1	2 viol.	✓ Clean	`CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O…`
CHEMBL133274 ChEMBL	P11217	7.54 ~28.8 nM	456.5 Da LogP 5.24 TPSA 125.8	1 viol.	✓ Clean	`CCc1ccnc(C(=O)Nc2cc3ccccc3cc2Oc2ccc(C(=O)O)c(C(…`
CHEMBL234951 ChEMBL	P06737	7.54 ~28.8 nM	419.9 Da LogP 1.92 TPSA 105.7	✓ Ro5	✓ Clean	`O=C(NC1Cc2ccccc2N(C[C@@H](O)CO)C1=O)c1cc2cc(Cl)…`
CHEMBL1083642 ChEMBL	P06737	7.52 ~30.2 nM	425.3 Da LogP 4.03 TPSA 91.4	✓ Ro5	✓ Clean	`O=C(O)CO[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)…`
CHEMBL425526 ChEMBL	P06737	7.52 ~30.2 nM	391.9 Da LogP 3.09 TPSA 85.4	✓ Ro5	✓ Clean	`O=C(NCC(=O)N(CCO)C1CCCCCC1)c1cc2cc(Cl)ccc2[nH]1`
CHEMBL433766 ChEMBL	P06737	7.52 ~30.2 nM	358.8 Da LogP 2.85 TPSA 89.0	✓ Ro5	✓ Clean	`N#CCN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1`
6NE ChEMBL	P00489	7.51 ~30.9 nM	356.4 Da LogP 0.74 TPSA 118.8	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)c3cnc([nH]3)[C@H]4[C@@H]([C@H](…`
CHEMBL217903 ChEMBL	P06737	7.51 ~30.9 nM	420.3 Da LogP 3.42 TPSA 65.2	✓ Ro5	✓ Clean	`CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Br)sc2[…`
CHEMBL181072 ChEMBL	P06737	7.50 ~31.6 nM	405.9 Da LogP 3.48 TPSA 85.4	✓ Ro5	✓ Clean	`O=C(NCC(=O)N(CCO)C1CCCCCCC1)c1cc2cc(Cl)ccc2[nH]1`
CHEMBL335077 ChEMBL	P11216	7.50 ~31.6 nM	479.6 Da LogP 3.78 TPSA 107.0	✓ Ro5	✓ Clean	`CC(C)C[C@H](N[C@@H](CCc1ccccc1)C1OO1)C(=O)N[C@@…`
CHEMBL457860 ChEMBL	P06737	7.44 ~36.3 nM	412.8 Da LogP 4.97 TPSA 65.1	✓ Ro5	✓ Clean	`O=C(Nc1c(F)cc2c(c1F)CCC(F)(F)C2O)c1cc2cc(Cl)ccc…`
CHEMBL481363 ChEMBL	P06737	7.44 ~36.3 nM	487.6 Da LogP 6.32 TPSA 107.5	1 viol.	✓ Clean	`Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)…`
CHEMBL115441 ChEMBL	P11217	7.43 ~37.2 nM	538.8 Da LogP 5.90 TPSA 104.1	2 viol.	✓ Clean	`CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O…`
CHEMBL139461 ChEMBL	P11217	7.42 ~38.0 nM	339.8 Da LogP 3.11 TPSA 74.0	✓ Ro5	✓ Clean	`O=C(NC1Cc2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1`
CHEMBL233657 ChEMBL	P06737	7.42 ~38.0 nM	468.4 Da LogP 2.82 TPSA 105.7	✓ Ro5	✓ Clean	`O=C(NC1Cc2ccccc2N(CC(CO)CO)C1=O)c1cc2sc(Cl)c(Cl…`
CHEMBL134854 ChEMBL	P11217	7.41 ~38.9 nM	339.8 Da LogP 3.11 TPSA 74.0	✓ Ro5	✓ Clean	`O=C(N[C@H]1Cc2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1`
CHEMBL475765 ChEMBL	P06737	7.41 ~38.9 nM	447.5 Da LogP 5.39 TPSA 107.5	1 viol.	✓ Clean	`CCC[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)…`
CHEMBL1082392 ChEMBL	P06737	7.40 ~39.8 nM	455.4 Da LogP 4.79 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(O)CSC[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl…`
CHEMBL1084228 ChEMBL	P06737	7.40 ~39.8 nM	374.8 Da LogP 3.80 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(O)C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(Cl)s…`
CHEMBL394527 ChEMBL	P06737	7.40 ~39.8 nM	419.9 Da LogP 1.92 TPSA 105.7	✓ Ro5	✓ Clean	`O=C(N[C@@H]1Cc2ccccc2N(C[C@@H](O)CO)C1=O)c1cc2c…`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC11592709 ZINC	1.000	267.2 Da LogP -0.20 TPSA 133.1	✓ Ro5	Alert	`Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c…`
ZINC12501520 ZINC	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC13382393 ZINC	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O…`
ZINC13382394 ZINC	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C\c1ccc(O)c(O)c1)O[C@H]1C[C@](O)(C(=O)O)…`
ZINC13508092 ZINC	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O…`
ZINC13587895 ZINC	1.000	337.4 Da LogP 2.62 TPSA 65.2	✓ Ro5	✓ Clean	`CN1C(=O)[C@@H](NC(=O)c2cc3cc(F)ccc3[nH]2)Cc2ccc…`
ZINC13587896 ZINC	1.000	337.4 Da LogP 2.62 TPSA 65.2	✓ Ro5	✓ Clean	`CN1C(=O)[C@H](NC(=O)c2cc3cc(F)ccc3[nH]2)Cc2cccc…`
ZINC13783510 ZINC	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1C[C@@](O)(C(=O)O…`
ZINC14918972 ZINC	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)…`
ZINC14951284 ZINC	1.000	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C…`
ZINC1529781 ZINC	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1C[C@](O)(C(=O)O)…`
ZINC1532490 ZINC	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1C[C@](O)(C(=O)O)…`
ZINC1532551 ZINC	1.000	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@…`
ZINC1532763 ZINC	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1C[C@@](O)(C(=O)O…`
ZINC1599733 ZINC	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O…`
ZINC16969369 ZINC	1.000	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@…`
ZINC17263588 ZINC	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1C[C@](O)(C(=O)O)…`
ZINC1857626924 ZINC	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C…`
ZINC18825325 ZINC	1.000	401.8 Da LogP 3.30 TPSA 94.1	✓ Ro5	✓ Clean	`CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc…`
ZINC18825328 ZINC	1.000	401.8 Da LogP 3.30 TPSA 94.1	✓ Ro5	✓ Clean	`CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc2…`
ZINC1903865813 ZINC	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C…`
ZINC1903865814 ZINC	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C…`
ZINC1903865818 ZINC	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C…`
ZINC21288966 ZINC	1.000	401.8 Da LogP 3.30 TPSA 94.1	✓ Ro5	✓ Clean	`CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc2…`
ZINC2138728 ZINC	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O…`
ZINC29416077 ZINC	1.000	401.8 Da LogP 3.30 TPSA 94.1	✓ Ro5	✓ Clean	`CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc…`
ZINC3776693 ZINC	1.000	407.9 Da LogP 3.41 TPSA 104.1	✓ Ro5	✓ Clean	`CCN1C(C)=C(C(=O)OC(C)C)[C@H](c2ccccc2Cl)C(C(=O)…`
ZINC3779042 ZINC	1.000	267.2 Da LogP -0.20 TPSA 133.1	✓ Ro5	Alert	`Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=…`
ZINC3831618 ZINC	1.000	267.2 Da LogP -0.20 TPSA 133.1	✓ Ro5	Alert	`Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=…`
ZINC3831619 ZINC	1.000	267.2 Da LogP -0.20 TPSA 133.1	✓ Ro5	Alert	`Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O…`
ZINC3831620 ZINC	1.000	267.2 Da LogP -0.20 TPSA 133.1	✓ Ro5	Alert	`Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c(…`
ZINC3831621 ZINC	1.000	267.2 Da LogP -0.20 TPSA 133.1	✓ Ro5	Alert	`Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c(=…`
ZINC3872446 ZINC	1.000	302.2 Da LogP 1.31 TPSA 141.3	✓ Ro5	Alert	`O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23`
ZINC3874716 ZINC	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3947475 ZINC	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O…`
ZINC3947476 ZINC	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)…`
ZINC3978074 ZINC	1.000	267.2 Da LogP -0.20 TPSA 133.1	✓ Ro5	Alert	`Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(…`
ZINC3993547 ZINC	1.000	407.9 Da LogP 3.41 TPSA 104.1	✓ Ro5	✓ Clean	`CCN1C(C)=C(C(=O)OC(C)C)[C@@H](c2ccccc2Cl)C(C(=O…`
ZINC409421828 ZINC	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O…`
ZINC4096248 ZINC	1.000	354.3 Da LogP -0.65 TPSA 164.8	1 viol.	Alert	`O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)…`
ZINC4228242 ZINC	1.000	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@…`
ZINC4283769 ZINC	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4353761 ZINC	1.000	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C…`
ZINC4467870 ZINC	1.000	267.2 Da LogP -0.20 TPSA 133.1	✓ Ro5	Alert	`Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(…`
ZINC4521548 ZINC	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC5178829 ZINC	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830 ZINC	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC602032 ZINC	1.000	443.9 Da LogP 3.28 TPSA 85.4	✓ Ro5	✓ Clean	`O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1)c1cc2…`
ZINC8614392 ZINC	1.000	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C…`
ZINC13587912 ZINC	0.855	353.8 Da LogP 3.14 TPSA 65.2	✓ Ro5	✓ Clean	`CN1C(=O)[C@H](NC(=O)c2cc3ccc(Cl)cc3[nH]2)Cc2ccc…`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.