KpATCC43816 Protein target profile

phosphoglycerate kinase family protein

Accession: VK055_4127

Gene: AIK82673.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3H2Q3

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Length 382

Pocket druggability (P2Rank · AlphaFold DB model) 0.613

Direct ligand evidence 0 154 total records

Functional annotation 0 EC 2 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

Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Second pocket predictor agrees P2Rank predicted binding-site probability 0.61. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 4 structural and 100 bioactivity records.

Risks to review

Evidence coverage

Core evidence streams are available for this target.

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 (%): 38.424 Lower values reduce human off-target concern.
Human E-value: 9.58e-76
Gut microbiome similarity: 6.4% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 96.335 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 96.54 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

P2Rank's binding-site probability is the primary druggability signal shown across the app; FPocket's druggability score is shown alongside it for comparison. Both estimate small-molecule pocket quality after applying the curated structure priority — neither is experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

Druggability (P2Rank) 0.613

Structure A0A0H3H2Q3

Pocket Pocket 1

Druggability (FPocket) 0.876

Structure A0A0H3H2Q3

Pocket Pocket 2

ColabFold model

P2Rank 0.545 · Pocket 1

FPocket 0.374 · Pocket 2

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 304 / 4744 genomes with a hit

Prevalence 6.4%

Metabolic context

Reactions catalyzed, pathway membership, and centrality in the genome-scale metabolic network.

This protein is not associated with the imported metabolic network for this genome.

Browse the genome's metabolic network

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MTDLDLAGKRVFIRADLNVPVKDGKVTSDARIRASLPTIELALKQGAKVMVTSHLGRPTEGEYNEEFSLLPVVNYLKDKLSNPVRLVKDYLDGVEVAAGELVVLENVRFNKGEKKDDEELSKKYAALCDVFVMDAFGTAHRAQASTHGIGKFADVACAGPLLAAELDALGKALKEPARPMVAIVGGSKVSTKLTVLDSLSKIADQLIVGGGIANTFVAAQGHNVGKSLYEADLVDEAKRLLGTCDIPVPTDVRVATEFSETATATLKSVNDIKDDEQILDLGDVSAQKLAEILKNAKTILWNGPVGVFEFPNFRKGTEIVANAIADSEGFSIAGGGDTLAAIDLFGIADKISYISTGGGAFLEFVEGKVLPAVAMLEERAKQ

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Subcellular localization

Localization: Cytoplasmic

Gene Ontology (GO)

GO:0006096 The chemical reactions and pathways resulting in the breakdown of a carbohydrate into pyruvate, with the concomitant production of a small amount of ATP and the reduction of NAD(P) to NAD(P)H. Glycolysis begins with the metabolism of a carbohydrate to generate products that can enter the pathway and ends with the production of pyruvate. Pyruvate may be converted to acetyl-coenzyme A, ethanol, lactate, or other small molecules.
GO:0004618 Catalysis of the reaction: 3-phospho-D-glycerate + ATP = 3-phospho-D-glyceroyl phosphate + ADP + H+.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

36 records

Show feature table

Start	End	DB	Term	Name
1	378	SUPERFAMILY	SSF53748	Phosphoglycerate kinase
1	378	InterPro	IPR036043	Phosphoglycerate kinase superfamily
2	163	FunFam	G3DSA:3.40.50.1260:FF:000002	Phosphoglycerate kinase
160	368	Gene3D	G3DSA:3.40.50.1260	-
160	368	InterPro	IPR015824	Phosphoglycerate kinase, N-terminal
3	378	Hamap	MF_00145	Phosphoglycerate kinase [pgk].
3	378	InterPro	IPR001576	Phosphoglycerate kinase
164	368	FunFam	G3DSA:3.40.50.1260:FF:000001	Phosphoglycerate kinase
181	200	PRINTS	PR00477	Phosphoglycerate kinase family signature
181	200	InterPro	IPR001576	Phosphoglycerate kinase
26	48	PRINTS	PR00477	Phosphoglycerate kinase family signature
26	48	InterPro	IPR001576	Phosphoglycerate kinase
158	180	PRINTS	PR00477	Phosphoglycerate kinase family signature
158	180	InterPro	IPR001576	Phosphoglycerate kinase
127	149	PRINTS	PR00477	Phosphoglycerate kinase family signature
127	149	InterPro	IPR001576	Phosphoglycerate kinase
298	323	PRINTS	PR00477	Phosphoglycerate kinase family signature
298	323	InterPro	IPR001576	Phosphoglycerate kinase
331	342	PRINTS	PR00477	Phosphoglycerate kinase family signature
331	342	InterPro	IPR001576	Phosphoglycerate kinase
99	114	PRINTS	PR00477	Phosphoglycerate kinase family signature
99	114	InterPro	IPR001576	Phosphoglycerate kinase
5	21	PRINTS	PR00477	Phosphoglycerate kinase family signature
5	21	InterPro	IPR001576	Phosphoglycerate kinase
354	371	PRINTS	PR00477	Phosphoglycerate kinase family signature
354	371	InterPro	IPR001576	Phosphoglycerate kinase
1	368	Pfam	PF00162	Phosphoglycerate kinase
1	368	InterPro	IPR001576	Phosphoglycerate kinase
10	20	ProSitePatterns	PS00111	Phosphoglycerate kinase signature.
10	20	InterPro	IPR015911	Phosphoglycerate kinase, conserved site
1	382	PIRSF	PIRSF000724	Pgk
1	382	InterPro	IPR001576	Phosphoglycerate kinase
3	376	Gene3D	G3DSA:3.40.50.1260	-
3	376	InterPro	IPR015824	Phosphoglycerate kinase, N-terminal
3	379	PANTHER	PTHR11406	PHOSPHOGLYCERATE KINASE
3	379	InterPro	IPR001576	Phosphoglycerate kinase

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 · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.613

Likely same site as FPocket 2 2.1 Å 15 shared residues 88% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.12

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Surrounding area

Pocket 3 P2Rank #3

0.119

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Surrounding area

Pocket 4 P2Rank #4

0.069

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Surrounding area

Pocket 5 P2Rank #5

0.044

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Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #2

0.876 Unusual size

Likely same site as P2Rank 1 2.1 Å 15 shared residues 88% of smaller site

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Surrounding area

Residue sets

UniProt: Binding site:113-113

UniProt: Binding site:146-146

UniProt: Binding site:197-197

UniProt: Binding site:21-23

UniProt: Binding site:314-314

UniProt: Binding site:340-343

UniProt: Binding site:36-36

UniProt: Binding site:59-62

Binding pockets · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.545

Likely same site as FPocket 2 1.2 Å 15 shared residues 100% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.193

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Surrounding area

Pocket 3 P2Rank #3

0.104

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Surrounding area

Pocket 4 P2Rank #4

0.007

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Surrounding area

Residue sets

UniProt: Binding site:113-113

UniProt: Binding site:146-146

UniProt: Binding site:197-197

UniProt: Binding site:21-23

UniProt: Binding site:314-314

UniProt: Binding site:340-343

UniProt: Binding site:36-36

UniProt: Binding site:59-62

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_A0A0H3H2Q3	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_4127	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.

154 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 104 records from similar proteins

Structural ligands 4 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

3PG PDB via homolog 186.1 Da · LogP -1.46 · TPSA 124.3 Open detail RCSB PDB

ANP PDB via homolog Detail RCSB PDB

BIS PDB via homolog Detail RCSB PDB

BTB PDB via homolog Detail RCSB PDB

CHEMBL109037 ChEMBL via homolog Detail ChEMBL

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
3PG RCSB PDB	13PK	P07378	186.1 Da LogP -1.46 TPSA 124.3	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)OP(=O)(O)O`
ANP RCSB PDB	1VPE	P36204	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
BIS RCSB PDB	16PK	P07378	633.3 Da LogP 0.88 TPSA 269.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
BTB RCSB PDB	3UWD	Q81X75	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`

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
CHEMBL109037 ChEMBL	P07378	—	213.2 Da LogP -0.24 TPSA 124.0	✓ Ro5	Alert	`NC(Cc1cc(O)c(O)cc1O)C(=O)O`
CHEMBL1160025 ChEMBL	P07378	—	774.2 Da LogP 3.85 TPSA 298.0	3 viol.	Alert	`Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc(S(…`
CHEMBL1201043 ChEMBL	P07378	—	445.5 Da LogP -3.86 TPSA 128.7	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3…`
CHEMBL1224512 ChEMBL	P07378	—	246.2 Da LogP 1.93 TPSA 90.9	✓ Ro5	Alert	`O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1`
CHEMBL1257003 ChEMBL	P07378	—	437.2 Da LogP 3.21 TPSA 110.8	✓ Ro5	Alert	`COc1cc(/C=C(\C#N)C(=O)c2ccc(O)c(O)c2)cc(I)c1O`
CHEMBL1305050 ChEMBL	P07378	—	487.5 Da LogP 5.41 TPSA 101.4	1 viol.	✓ Clean	`O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1ccc…`
CHEMBL1306943 ChEMBL	P07378	—	407.3 Da LogP 3.16 TPSA 161.0	✓ Ro5	✓ Clean	`O=C(O)c1cccc(N2C(=O)c3cc([N+](=O)[O-])cc4cc([N+…`
CHEMBL1310120 ChEMBL	P07378	—	255.1 Da LogP 2.89 TPSA 39.4	✓ Ro5	Alert	`CC1=C/C(=C\c2ccc(Br)o2)C(=O)O1`
CHEMBL1310353 ChEMBL	P07378	—	265.2 Da LogP 0.28 TPSA 122.8	✓ Ro5	Alert	`CN1C(=O)NC(=O)/C(=C/c2ccc([N+](=O)[O-])o2)C1=O`
CHEMBL1314571 ChEMBL	P07378	—	415.5 Da LogP 3.77 TPSA 72.5	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)C(CNC(=O)COc2ccccc2)c2cccs2)cc1`
CHEMBL1317569 ChEMBL	P07378	—	344.4 Da LogP 1.64 TPSA 88.9	✓ Ro5	✓ Clean	`CC(=O)c1cccc(OCC(=O)N(C)CC(=O)NCc2ccco2)c1`
CHEMBL1320902 ChEMBL	P07378	—	183.2 Da LogP 0.48 TPSA 86.7	✓ Ro5	Alert	`CC(N)[C@H](O)c1ccc(O)c(O)c1`
CHEMBL1321572 ChEMBL	P07378	—	415.5 Da LogP 2.37 TPSA 131.1	✓ Ro5	Alert	`CS(=O)(=O)c1ccc2c(c1)SC1=NC(=O)/C(=C/c3ccc(O)c(…`
CHEMBL1325592 ChEMBL	P07378	—	562.7 Da LogP 7.50 TPSA 132.0	2 viol.	✓ Clean	`C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c…`
CHEMBL1326606 ChEMBL	P07378	—	271.3 Da LogP 2.86 TPSA 81.5	✓ Ro5	✓ Clean	`Oc1ccccc1C=Nc1ccc(F)c2c(O)[nH]nc12`
CHEMBL1328733 ChEMBL	P07378	—	298.3 Da LogP 2.11 TPSA 62.6	✓ Ro5	Alert	`O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1ccco1`
CHEMBL1329141 ChEMBL	P07378	—	358.4 Da LogP 2.13 TPSA 81.0	✓ Ro5	Alert	`COc1ccc(OC)c(N2C(=O)/C(=C/c3ccco3)C(=O)NC2=S)c1`
CHEMBL1330464 ChEMBL	P07378	—	432.5 Da LogP 2.46 TPSA 114.1	✓ Ro5	✓ Clean	`C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C…`
CHEMBL1332402 ChEMBL	P07378	—	490.5 Da LogP 5.25 TPSA 116.9	1 viol.	Alert	`Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cc(C(=O)O)…`
CHEMBL1337591 ChEMBL	P07378	—	317.4 Da LogP 0.85 TPSA 61.9	✓ Ro5	✓ Clean	`CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(C)cc21`
CHEMBL1340834 ChEMBL	P07378	—	488.0 Da LogP 6.33 TPSA 70.8	1 viol.	Alert	`O=C(O)c1cccc(N2C(=O)/C(=C/c3ccc(SCc4ccc(Cl)cc4)…`
CHEMBL1341816 ChEMBL	P07378	—	271.3 Da LogP 1.57 TPSA 86.8	✓ Ro5	✓ Clean	`COc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1`
CHEMBL1346456 ChEMBL	P07378	—	300.3 Da LogP 3.43 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cc2c(ccc3cc(OC)c(OC)c(O)c32)cc1O`
CHEMBL1349800 ChEMBL	P07378	—	152.1 Da LogP -0.22 TPSA 102.1	✓ Ro5	✓ Clean	`N#CNc1nc(O)cc(O)n1`
CHEMBL1352624 ChEMBL	P07378	—	376.4 Da LogP 3.88 TPSA 108.6	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccco1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1`
CHEMBL1353369 ChEMBL	P07378	—	522.5 Da LogP 2.28 TPSA 200.4	1 viol.	✓ Clean	`C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(…`
CHEMBL1354279 ChEMBL	P07378	—	552.3 Da LogP 3.92 TPSA 146.0	1 viol.	Alert	`Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)…`
CHEMBL1361920 ChEMBL	P07378	—	477.9 Da LogP 4.11 TPSA 108.7	✓ Ro5	Alert	`Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-…`
CHEMBL1362047 ChEMBL	P07378	—	183.1 Da LogP 1.29 TPSA 93.6	✓ Ro5	✓ Clean	`O=C(O)/C=C/c1ccc([N+](=O)[O-])o1`
CHEMBL1363824 ChEMBL	P07378	—	284.1 Da LogP 3.53 TPSA 49.3	✓ Ro5	Alert	`O=C(O)C1Nc2c(Cl)cc(Cl)cc2C2C=CCC12`
CHEMBL1367248 ChEMBL	P07378	—	485.5 Da LogP 3.80 TPSA 125.0	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCc3cccc(C(…`
CHEMBL1371869 ChEMBL	P07378	—	468.3 Da LogP 3.57 TPSA 97.7	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1-c1ccc(/C=c2\sc3nc4cc(Br)cnc4n3c2…`
CHEMBL1373655 ChEMBL	P07378	—	322.3 Da LogP 3.34 TPSA 83.1	✓ Ro5	Alert	`CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\C=C\c1ccco1`
CHEMBL1374603 ChEMBL	P07378	—	476.6 Da LogP 5.02 TPSA 104.7	1 viol.	Alert	`COc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C…`
CHEMBL1375740 ChEMBL	P07378	—	255.3 Da LogP 2.95 TPSA 57.8	✓ Ro5	✓ Clean	`O=C(Nc1nc2ccccc2[nH]1)c1ccccc1F`
CHEMBL1377441 ChEMBL	P07378	—	457.3 Da LogP 5.04 TPSA 99.9	1 viol.	✓ Clean	`O=C(O)c1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)…`
CHEMBL1381590 ChEMBL	P07378	—	462.5 Da LogP 4.63 TPSA 116.9	✓ Ro5	Alert	`Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(C(=O)…`
CHEMBL1383312 ChEMBL	P07378	—	279.3 Da LogP 4.05 TPSA 45.8	✓ Ro5	Alert	`CN(C)c1ccc(N=Nc2nc3ccccc3n2C)cc1`
CHEMBL1393131 ChEMBL	P07378	—	318.1 Da LogP 3.96 TPSA 63.3	✓ Ro5	✓ Clean	`O=C(O)c1cc(-c2ccco2)nc2ccc(Br)cc12`
CHEMBL1399010 ChEMBL	P07378	—	224.2 Da LogP 1.23 TPSA 83.8	✓ Ro5	✓ Clean	`COc1cc(O)c(C(C)=O)c(CC(=O)O)c1`
CHEMBL1399331 ChEMBL	P07378	—	448.9 Da LogP 4.04 TPSA 129.8	✓ Ro5	✓ Clean	`O=C(O)c1cccc2c1NC(C(=O)O)C1CC(Sc3ccccc3[N+](=O)…`
CHEMBL1401421 ChEMBL	P07378	—	466.6 Da LogP 2.90 TPSA 110.6	✓ Ro5	✓ Clean	`CC1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3CC(=O)Nc2cc…`
CHEMBL1401747 ChEMBL	P07378	—	357.4 Da LogP 2.78 TPSA 75.4	✓ Ro5	Alert	`O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccncc1`
CHEMBL1402010 ChEMBL	P07378	—	289.4 Da LogP 2.02 TPSA 55.2	✓ Ro5	✓ Clean	`c1cc2c(cc1C1=NN=C(NC3CC3)SC1)OCCO2`
CHEMBL1403024 ChEMBL	P07378	—	255.3 Da LogP 1.87 TPSA 77.6	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1`
CHEMBL1403191 ChEMBL	P07378	—	433.3 Da LogP 3.46 TPSA 78.9	✓ Ro5	Alert	`CCC(=O)OC1(C)C(=O)C2=COC(c3ccc(OC)cc3)=CC2=C(Br…`
CHEMBL1403497 ChEMBL	P07378	—	208.2 Da LogP 0.25 TPSA 79.6	✓ Ro5	✓ Clean	`O=C1CC(=O)N(Cc2ccco2)C(=O)N1`
CHEMBL1403586 ChEMBL	P07378	—	473.3 Da LogP 4.24 TPSA 78.9	✓ Ro5	Alert	`COc1ccc(C2=CC3=C(Br)C(=O)C(C)(OC(=O)C4CCCC4)C(=…`
CHEMBL1405834 ChEMBL	P07378	—	323.4 Da LogP 3.65 TPSA 55.4	✓ Ro5	Alert	`O=C1NC(=S)S/C1=C\c1ccc(SCc2ccco2)o1`
CHEMBL1406195 ChEMBL	P07378	—	404.5 Da LogP 4.67 TPSA 75.4	✓ Ro5	Alert	`O=C(CSc1nc2ccccc2n1CCc1ccccc1)c1ccc(O)c(O)c1`
CHEMBL1408293 ChEMBL	P07378	—	536.5 Da LogP 2.59 TPSA 200.4	1 viol.	✓ Clean	`C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(…`
CHEMBL1414730 ChEMBL	P07378	—	349.3 Da LogP 0.17 TPSA 190.8	✓ Ro5	✓ Clean	`Nc1c(O)nc(O)nc1C(=O)OCC(=O)Nc1cccc([N+](=O)[O-]…`
CHEMBL1415001 ChEMBL	P07378	—	400.5 Da LogP 1.51 TPSA 104.4	✓ Ro5	✓ Clean	`O=C(NCc1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)N2CCOCC2)…`
CHEMBL1417614 ChEMBL	P07378	—	288.7 Da LogP 2.33 TPSA 93.5	✓ Ro5	✓ Clean	`Nc1c(C(=O)O)cnc2c(-c3ccc(Cl)cc3)cnn12`
CHEMBL1424694 ChEMBL	P07378	—	407.8 Da LogP 3.93 TPSA 91.6	✓ Ro5	✓ Clean	`O=C(O)c1cccc(-n2cccc2/C=C2/NC(=O)N(c3ccc(Cl)cc3…`
CHEMBL1427311 ChEMBL	P07378	—	213.2 Da LogP 3.51 TPSA 57.8	✓ Ro5	Alert	`Cc1ccc(O)c(N=Nc2ccccc2)n1`
CHEMBL1427775 ChEMBL	P07378	—	444.4 Da LogP 3.02 TPSA 120.7	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cccn3-c3ccc(C(=O)…`
CHEMBL1429479 ChEMBL	P07378	—	296.3 Da LogP 2.25 TPSA 79.6	✓ Ro5	Alert	`Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccoc3)C2=O)cc1`
CHEMBL1430473 ChEMBL	P07378	—	310.7 Da LogP 2.49 TPSA 112.7	✓ Ro5	Alert	`O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12`
CHEMBL1433062 ChEMBL	P07378	—	386.8 Da LogP 2.65 TPSA 77.4	✓ Ro5	✓ Clean	`COc1ccc(OC)c(N2C(=O)[C@@H]3C(c4ccccc4Cl)=NO[C@@…`
CHEMBL1435178 ChEMBL	P07378	—	483.6 Da LogP 3.23 TPSA 103.9	✓ Ro5	✓ Clean	`CC(=O)c1ccc(NC(=O)CN2C(=O)CCc3cc(S(=O)(=O)N4CCC…`
CHEMBL1439919 ChEMBL	P07378	—	646.6 Da LogP 4.59 TPSA 134.3	1 viol.	✓ Clean	`CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)N4CCNC4=O)…`
CHEMBL1445030 ChEMBL	P07378	—	462.5 Da LogP 2.47 TPSA 123.3	✓ Ro5	✓ Clean	`C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(…`
CHEMBL1447877 ChEMBL	P07378	—	377.2 Da LogP 2.50 TPSA 72.8	✓ Ro5	Alert	`COc1ccc(C2=CC3=C(Br)C(=O)C(C)(O)C(=O)C3=CO2)cc1`
CHEMBL1448410 ChEMBL	P07378	—	443.2 Da LogP 5.05 TPSA 99.9	1 viol.	Alert	`O=C(O)c1cc(-c2ccc(/C=C3\NC(=O)N(c4ccc(Cl)cc4)C3…`
CHEMBL1448854 ChEMBL	P07378	—	339.3 Da LogP 2.92 TPSA 80.0	✓ Ro5	✓ Clean	`CN(C)c1cccc(C(=O)OCc2cc(=O)oc3cc(O)ccc23)c1`
CHEMBL1450797 ChEMBL	P07378	—	285.3 Da LogP 1.96 TPSA 86.8	✓ Ro5	✓ Clean	`CCOc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1`
CHEMBL1452254 ChEMBL	P07378	—	316.3 Da LogP 2.25 TPSA 62.6	✓ Ro5	Alert	`O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccoc1`
CHEMBL1457634 ChEMBL	P07378	—	271.3 Da LogP 1.57 TPSA 86.8	✓ Ro5	✓ Clean	`COc1cccc(C(=O)O/N=C(\N)c2ccccn2)c1`
CHEMBL1458130 ChEMBL	P07378	—	400.5 Da LogP 4.07 TPSA 101.1	✓ Ro5	✓ Clean	`CCn1c(SCc2nc(O)c3c(C)c(C(=O)O)sc3n2)nc2ccccc21`
CHEMBL1459468 ChEMBL	P07378	—	267.3 Da LogP 2.82 TPSA 67.0	✓ Ro5	✓ Clean	`COc1ccccc1C(=O)Nc1nc2ccccc2[nH]1`
CHEMBL1459778 ChEMBL	P07378	—	522.6 Da LogP 3.98 TPSA 114.1	1 viol.	✓ Clean	`C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C…`
CHEMBL1460470 ChEMBL	P07378	—	382.9 Da LogP 2.95 TPSA 89.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cc(C(=O)NC2CCSc3ccccc32)ccc1Cl`
CHEMBL1477703 ChEMBL	P07378	—	290.3 Da LogP 1.26 TPSA 58.6	✓ Ro5	Alert	`COc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1C`
CHEMBL1481543 ChEMBL	P07378	—	269.3 Da LogP 2.18 TPSA 77.6	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)O/N=C(\N)c2ccccn2)c(C)c1`
CHEMBL1482590 ChEMBL	P07378	—	384.4 Da LogP 1.56 TPSA 114.1	✓ Ro5	✓ Clean	`C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C…`
CHEMBL1486109 ChEMBL	P07378	—	253.3 Da LogP 2.81 TPSA 61.0	✓ Ro5	✓ Clean	`COc1ccc(-c2nc(-c3ccccn3)no2)cc1`
CHEMBL1491562 ChEMBL	P07378	—	314.4 Da LogP 2.71 TPSA 69.6	✓ Ro5	Alert	`CCN(CC)C(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2`
CHEMBL1495778 ChEMBL	P07378	—	303.1 Da LogP 3.50 TPSA 47.3	✓ Ro5	Alert	`O=C1C(=Cc2ccc(Br)o2)C(=O)c2ccccc21`
CHEMBL1498991 ChEMBL	P07378	—	353.3 Da LogP 1.90 TPSA 101.0	✓ Ro5	✓ Clean	`CC(=O)Oc1ccc(CC(C(=O)O)N2C(=O)c3ccccc3C2=O)cc1`
CHEMBL1501392 ChEMBL	P07378	—	480.5 Da LogP 1.57 TPSA 129.8	✓ Ro5	Alert	`Cc1c(CC(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c(=O)o…`
CHEMBL1502860 ChEMBL	P07378	—	285.3 Da LogP 2.97 TPSA 42.7	✓ Ro5	✓ Clean	`CN(CCOC(=O)/C=C/c1ccco1)Cc1ccccc1`
CHEMBL1505222 ChEMBL	P07378	—	299.2 Da LogP 2.78 TPSA 113.8	✓ Ro5	Alert	`O=c1c(-c2ccc([N+](=O)[O-])cc2)coc2c(O)c(O)ccc12`
CHEMBL1506682 ChEMBL	P07378	—	478.4 Da LogP -0.45 TPSA 227.6	2 viol.	Alert	`O=C(O)C1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3…`
CHEMBL1508847 ChEMBL	P07378	—	353.4 Da LogP 1.96 TPSA 108.0	✓ Ro5	Alert	`O=C(O)CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S`
CHEMBL1510832 ChEMBL	P07378	—	374.7 Da LogP 3.54 TPSA 81.4	✓ Ro5	✓ Clean	`O=C(COC(=O)/C=C/c1ccco1)Nc1ncc(C(F)(F)F)cc1Cl`
CHEMBL1518604 ChEMBL	P07378	—	536.6 Da LogP 4.37 TPSA 114.1	1 viol.	✓ Clean	`C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(…`
CHEMBL1519965 ChEMBL	P07378	—	287.3 Da LogP 2.16 TPSA 70.1	✓ Ro5	✓ Clean	`COc1ccc(-c2cc3nc(C)n(N)c(=O)c3s2)cc1`
CHEMBL1522218 ChEMBL	P07378	—	286.2 Da LogP 2.36 TPSA 86.0	✓ Ro5	Alert	`O=C(O)COc1ccc2c(c1)O/C(=C\c1ccco1)C2=O`
CHEMBL1523510 ChEMBL	P07378	—	491.3 Da LogP 3.01 TPSA 105.2	✓ Ro5	Alert	`COC(=O)CCC(=O)OC1(C)C(=O)C2=COC(c3ccc(OC)cc3)=C…`
CHEMBL1528737 ChEMBL	P07378	—	287.3 Da LogP 2.30 TPSA 96.6	✓ Ro5	Alert	`Cc1cc(C=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1`
CHEMBL1536256 ChEMBL	P07378	—	465.6 Da LogP 4.22 TPSA 84.7	✓ Ro5	Alert	`COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC(=O…`
CHEMBL1542453 ChEMBL	P07378	—	466.9 Da LogP 3.12 TPSA 114.1	✓ Ro5	✓ Clean	`C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(…`
CHEMBL1542762 ChEMBL	P07378	—	395.4 Da LogP 3.00 TPSA 78.2	✓ Ro5	✓ Clean	`COCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc(OC)c(OC)c1`
CHEMBL1546048 ChEMBL	P07378	—	460.5 Da LogP 3.69 TPSA 120.9	✓ Ro5	Alert	`O=C(O)CC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3nc4ccccc4…`
CHEMBL1547446 ChEMBL	P07378	—	262.3 Da LogP 1.09 TPSA 62.6	✓ Ro5	Alert	`CN1C(=O)/C(=C/C=C/c2ccco2)C(=O)NC1=S`
CHEMBL1551368 ChEMBL	P07378	—	450.0 Da LogP 4.28 TPSA 72.5	✓ Ro5	✓ Clean	`COc1ccc(CC(=O)NCC(c2cccs2)S(=O)(=O)c2ccc(Cl)cc2…`
CHEMBL1555842 ChEMBL	P07378	—	868.4 Da LogP 7.51 TPSA 143.1	3 viol.	✓ Clean	`CC(CCC(C)C(C)(C)C)[C@@H]1CC[C@H]2C3C[C@H](OS(O)…`
CHEMBL1556531 ChEMBL	P07378	—	404.4 Da LogP 2.52 TPSA 120.1	✓ Ro5	Alert	`O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccc(C(=O)O)c…`
CHEMBL1558192 ChEMBL	P07378	—	455.9 Da LogP 5.63 TPSA 70.8	1 viol.	Alert	`O=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccccc3Cl…`

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
ZINC100235738 ZINC	1.000	300.3 Da LogP 1.08 TPSA 107.2	✓ Ro5	Alert	`O=C1C=CC2=C3c4cc(O)c(O)cc4C[C@]3(O)COC2=C1O`
ZINC100251301 ZINC	1.000	308.3 Da LogP 4.25 TPSA 68.1	✓ Ro5	Alert	`C=C(C)C(=O)Oc1ccc(/N=N\c2ccc(C)cc2)ccc1=O`
ZINC100453719 ZINC	1.000	386.8 Da LogP 2.65 TPSA 77.4	✓ Ro5	✓ Clean	`COc1ccc(OC)c(N2C(=O)[C@H]3ON=C(c4ccccc4Cl)[C@H]…`
ZINC100462666 ZINC	1.000	279.3 Da LogP 4.05 TPSA 45.8	✓ Ro5	Alert	`CN(C)c1ccc(/N=N/c2nc3ccccc3n2C)cc1`
ZINC101360752 ZINC	1.000	386.8 Da LogP 2.65 TPSA 77.4	✓ Ro5	✓ Clean	`COc1ccc(OC)c(N2C(=O)[C@H]3ON=C(c4ccccc4Cl)[C@@H…`
ZINC101360755 ZINC	1.000	386.8 Da LogP 2.65 TPSA 77.4	✓ Ro5	✓ Clean	`COc1ccc(OC)c(N2C(=O)[C@H]3C(c4ccccc4Cl)=NO[C@H]…`
ZINC101360756 ZINC	1.000	386.8 Da LogP 2.65 TPSA 77.4	✓ Ro5	✓ Clean	`COc1ccc(OC)c(N2C(=O)[C@@H]3ON=C(c4ccccc4Cl)[C@H…`
ZINC102389237 ZINC	1.000	271.3 Da LogP 2.86 TPSA 81.5	✓ Ro5	✓ Clean	`Oc1ccccc1/C=N\c1ccc(F)c2c(O)[nH]nc12`
ZINC12958414 ZINC	1.000	288.7 Da LogP 2.33 TPSA 93.5	✓ Ro5	✓ Clean	`Nc1c(C(=O)O)cnc2c(-c3ccc(Cl)cc3)cnn12`
ZINC13660265 ZINC	1.000	224.2 Da LogP 1.23 TPSA 83.8	✓ Ro5	✓ Clean	`COc1cc(O)c(C(C)=O)c(CC(=O)O)c1`
ZINC15780788 ZINC	1.000	450.0 Da LogP 4.28 TPSA 72.5	✓ Ro5	✓ Clean	`COc1ccc(S(=O)(=O)[C@@H](CNC(=O)Cc2ccc(Cl)cc2)c2…`
ZINC15780790 ZINC	1.000	450.0 Da LogP 4.28 TPSA 72.5	✓ Ro5	✓ Clean	`COc1ccc(S(=O)(=O)[C@H](CNC(=O)Cc2ccc(Cl)cc2)c2c…`
ZINC1615342 ZINC	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC169299505 ZINC	1.000	314.4 Da LogP 2.71 TPSA 69.6	✓ Ro5	Alert	`CCN(CC)C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](…`
ZINC17953466 ZINC	1.000	308.3 Da LogP 4.25 TPSA 68.1	✓ Ro5	Alert	`C=C(C)C(=O)Oc1ccc(/N=N/c2ccc(C)cc2)ccc1=O`
ZINC2231793 ZINC	1.000	314.4 Da LogP 2.71 TPSA 69.6	✓ Ro5	Alert	`CCN(CC)C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](…`
ZINC253961098 ZINC	1.000	279.3 Da LogP 4.05 TPSA 45.8	✓ Ro5	Alert	`CN(C)c1ccc(N=Nc2nc3ccccc3n2C)cc1`
ZINC2643041 ZINC	1.000	339.3 Da LogP 2.92 TPSA 80.0	✓ Ro5	✓ Clean	`CN(C)c1cccc(C(=O)OCc2cc(=O)oc3cc(O)ccc23)c1`
ZINC27533569 ZINC	1.000	337.4 Da LogP 3.15 TPSA 70.8	✓ Ro5	Alert	`CC(C)[C@@H](C(=O)O)N1C(=O)/C(=C\C=C\c2ccco2)SC1…`
ZINC27533572 ZINC	1.000	337.4 Da LogP 3.15 TPSA 70.8	✓ Ro5	Alert	`CC(C)[C@H](C(=O)O)N1C(=O)/C(=C\C=C\c2ccco2)SC1=S`
ZINC295808 ZINC	1.000	257.3 Da LogP 2.15 TPSA 60.9	✓ Ro5	✓ Clean	`Cc1nc2cc(-c3ccccc3)sc2c(=O)n1N`
ZINC37485 ZINC	1.000	316.3 Da LogP 2.25 TPSA 62.6	✓ Ro5	Alert	`O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccoc1`
ZINC3833863 ZINC	1.000	422.3 Da LogP 2.45 TPSA 169.4	✓ Ro5	✓ Clean	`O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(…`
ZINC4083184 ZINC	1.000	287.3 Da LogP 2.30 TPSA 96.6	✓ Ro5	Alert	`Cc1cc(C=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1`
ZINC4356981 ZINC	1.000	337.4 Da LogP 3.15 TPSA 70.8	✓ Ro5	Alert	`CC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1…`
ZINC4356984 ZINC	1.000	337.4 Da LogP 3.15 TPSA 70.8	✓ Ro5	Alert	`CC(C)[C@H](C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S`
ZINC4712216 ZINC	1.000	255.1 Da LogP 2.89 TPSA 39.4	✓ Ro5	Alert	`CC1=C/C(=C\c2ccc(Br)o2)C(=O)O1`
ZINC472650 ZINC	1.000	314.4 Da LogP 2.71 TPSA 69.6	✓ Ro5	Alert	`CCN(CC)C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H]…`
ZINC4819699 ZINC	1.000	316.3 Da LogP 2.25 TPSA 62.6	✓ Ro5	Alert	`O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccoc1`
ZINC4900892 ZINC	1.000	360.3 Da LogP 3.62 TPSA 139.8	✓ Ro5	Alert	`O=S(=O)(O)c1cc(O)c(/N=N/c2ccc(O)cc2O)c2ccccc12`
ZINC4947201 ZINC	1.000	248.7 Da LogP 2.28 TPSA 70.4	✓ Ro5	Alert	`Oc1ccc(/C=N/Nc2nccnc2Cl)cc1`
ZINC5032372 ZINC	1.000	314.4 Da LogP 2.71 TPSA 69.6	✓ Ro5	Alert	`CCN(CC)C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](C…`
ZINC539599 ZINC	1.000	314.2 Da LogP 2.66 TPSA 50.5	✓ Ro5	✓ Clean	`CC1(C)CCCN(C(=O)c2coc(=O)c(Br)c2)C1`
ZINC5862116 ZINC	1.000	289.4 Da LogP 2.02 TPSA 55.2	✓ Ro5	✓ Clean	`c1cc2c(cc1C1=NN=C(NC3CC3)SC1)OCCO2`
ZINC6530690 ZINC	1.000	434.5 Da LogP 4.10 TPSA 89.2	✓ Ro5	✓ Clean	`Cc1cc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3)c3ccccc23)n…`
ZINC8379245 ZINC	1.000	299.2 Da LogP 2.78 TPSA 113.8	✓ Ro5	Alert	`O=c1c(-c2ccc([N+](=O)[O-])cc2)coc2c(O)c(O)ccc12`
ZINC96904000 ZINC	1.000	300.3 Da LogP 1.08 TPSA 107.2	✓ Ro5	Alert	`O=C1C=CC2=C3c4cc(O)c(O)cc4C[C@@]3(O)COC2=C1O`
ZINC978442 ZINC	0.980	402.3 Da LogP 2.53 TPSA 88.5	✓ Ro5	✓ Clean	`Nc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2ccc(Br)cc12`
ZINC8316494 ZINC	0.905	303.4 Da LogP 2.41 TPSA 55.2	✓ Ro5	✓ Clean	`c1cc2c(cc1C1=NN=C(NC3CC3)SC1)OCCCO2`
ZINC15780733 ZINC	0.900	445.6 Da LogP 3.64 TPSA 81.7	✓ Ro5	✓ Clean	`COc1ccc(CC(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(O…`
ZINC15780735 ZINC	0.900	445.6 Da LogP 3.64 TPSA 81.7	✓ Ro5	✓ Clean	`COc1ccc(CC(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(OC…`
ZINC6549739 ZINC	0.897	448.5 Da LogP 4.41 TPSA 89.2	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3cc(C)on3)c3ccccc3…`
ZINC6549833 ZINC	0.867	469.0 Da LogP 4.75 TPSA 89.2	✓ Ro5	✓ Clean	`Cc1cc(NC(=O)CSc2cn(CCNC(=O)c3ccc(Cl)cc3)c3ccccc…`
ZINC9391931 ZINC	0.864	462.6 Da LogP 4.72 TPSA 89.2	✓ Ro5	✓ Clean	`Cc1cc(C)cc(C(=O)NCCn2cc(SCC(=O)Nc3cc(C)on3)c3cc…`
ZINC14168247 ZINC	0.857	275.3 Da LogP 1.97 TPSA 55.2	✓ Ro5	✓ Clean	`c1cc2c(cc1C1=NN=C(NC3CC3)SC1)OCO2`
ZINC9391942 ZINC	0.850	462.6 Da LogP 4.72 TPSA 89.2	✓ Ro5	✓ Clean	`Cc1cc(NC(=O)CSc2cn(CCNC(=O)c3ccc(C)c(C)c3)c3ccc…`
ZINC3830511 ZINC	0.841	423.5 Da LogP 0.48 TPSA 125.9	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccn…`
ZINC3830512 ZINC	0.841	423.5 Da LogP 0.48 TPSA 125.9	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccn…`
ZINC3830513 ZINC	0.841	423.5 Da LogP 0.48 TPSA 125.9	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CSc3ccnc…`
ZINC3830514 ZINC	0.841	423.5 Da LogP 0.48 TPSA 125.9	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CSc3ccnc…`

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.

Cross-references

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

Sequence

UniProt A0A0H3H2Q3

Chemistry

ChEMBL CHEMBL109037 ChEMBL CHEMBL1160025 ChEMBL CHEMBL1201043 ChEMBL CHEMBL1224512 ChEMBL CHEMBL1257003 ChEMBL CHEMBL1305050 ChEMBL CHEMBL1306943 ChEMBL CHEMBL1310120 ChEMBL CHEMBL1310353 ChEMBL CHEMBL1314571 ChEMBL CHEMBL1317569 ChEMBL CHEMBL1320902 ChEMBL CHEMBL1321572 ChEMBL CHEMBL1325592 ChEMBL CHEMBL1326606 ChEMBL CHEMBL1328733 ChEMBL CHEMBL1329141 ChEMBL CHEMBL1330464 ChEMBL CHEMBL1332402 ChEMBL CHEMBL1337591 ChEMBL CHEMBL1340834 ChEMBL CHEMBL1341816 ChEMBL CHEMBL1346456 ChEMBL CHEMBL1349800 ChEMBL CHEMBL1352624 ChEMBL CHEMBL1353369 ChEMBL CHEMBL1354279 ChEMBL CHEMBL1361920 ChEMBL CHEMBL1362047 ChEMBL CHEMBL1363824 ChEMBL CHEMBL1367248 ChEMBL CHEMBL1371869 ChEMBL CHEMBL1373655 ChEMBL CHEMBL1374603 ChEMBL CHEMBL1375740 ChEMBL CHEMBL1377441 ChEMBL CHEMBL1381590 ChEMBL CHEMBL1383312 ChEMBL CHEMBL1393131 ChEMBL CHEMBL1399010 ChEMBL CHEMBL1399331 ChEMBL CHEMBL1401421 ChEMBL CHEMBL1401747 ChEMBL CHEMBL1402010 ChEMBL CHEMBL1403024 ChEMBL CHEMBL1403191 ChEMBL CHEMBL1403497 ChEMBL CHEMBL1403586 ChEMBL CHEMBL1405834 ChEMBL CHEMBL1406195 ChEMBL CHEMBL1408293 ChEMBL CHEMBL1414730 ChEMBL CHEMBL1415001 ChEMBL CHEMBL1417614 ChEMBL CHEMBL1424694 ChEMBL CHEMBL1427311 ChEMBL CHEMBL1427775 ChEMBL CHEMBL1429479 ChEMBL CHEMBL1430473 ChEMBL CHEMBL1433062 ChEMBL CHEMBL1435178 ChEMBL CHEMBL1439919 ChEMBL CHEMBL1445030 ChEMBL CHEMBL1447877 ChEMBL CHEMBL1448410 ChEMBL CHEMBL1448854 ChEMBL CHEMBL1450797 ChEMBL CHEMBL1452254 ChEMBL CHEMBL1457634 ChEMBL CHEMBL1458130 ChEMBL CHEMBL1459468 ChEMBL CHEMBL1459778 ChEMBL CHEMBL1460470 ChEMBL CHEMBL1477703 ChEMBL CHEMBL1481543 ChEMBL CHEMBL1482590 ChEMBL CHEMBL1486109 ChEMBL CHEMBL1491562 ChEMBL CHEMBL1495778 ChEMBL CHEMBL1498991 ChEMBL CHEMBL1501392 ChEMBL CHEMBL1502860 ChEMBL CHEMBL1505222 ChEMBL CHEMBL1506682 ChEMBL CHEMBL1508847 ChEMBL CHEMBL1510832 ChEMBL CHEMBL1518604 ChEMBL CHEMBL1519965 ChEMBL CHEMBL1522218 ChEMBL CHEMBL1523510 ChEMBL CHEMBL1528737 ChEMBL CHEMBL1536256 ChEMBL CHEMBL1542453 ChEMBL CHEMBL1542762 ChEMBL CHEMBL1546048 ChEMBL CHEMBL1547446 ChEMBL CHEMBL1551368 ChEMBL CHEMBL1555842 ChEMBL CHEMBL1556531 ChEMBL CHEMBL1558192