Protein target profile

KP13_02160

Phosphoglycerate kinase

Genome: KpKP13 Gene: AHE42732.1 pgk 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3H2Q3

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Length 387

Pocket druggability 0.876

Direct ligand evidence 0 153 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

Independent pocket support: FPocket + P2Rank Both predictors report a high-scoring binding site (FPocket 0.88, P2Rank 0.61). 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 0.88. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.61. 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 (%): 37.956 Lower values reduce human off-target concern.
Human E-value: 6.909999999999998e-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 (%): 96.382 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Localization

Localization: Cytoplasmic

Structure confidence

ColabFold pLDDT: 96.49 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 0.876

Structure A0A0H3H2Q3

Pocket Pocket 2

P2Rank 0.613

Structure A0A0H3H2Q3

Pocket Pocket 1

ColabFold model

FPocket 0.51 · Pocket 1

P2Rank 0.696 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 304 / 4744 genomes with a hit

Prevalence 6.4%

Cross-references

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

Sequence

UniProt A0A0H3H2Q3

Chemistry

ChEMBL C04 ChEMBL CHEMBL119171 ChEMBL CHEMBL125044 ChEMBL CHEMBL1257003 ChEMBL CHEMBL1271266 ChEMBL CHEMBL1301673 ChEMBL CHEMBL1302758 ChEMBL CHEMBL1303948 ChEMBL CHEMBL1305050 ChEMBL CHEMBL1305393 ChEMBL CHEMBL1305422 ChEMBL CHEMBL1306943 ChEMBL CHEMBL1310120 ChEMBL CHEMBL1310309 ChEMBL CHEMBL1310353 ChEMBL CHEMBL1312353 ChEMBL CHEMBL1313891 ChEMBL CHEMBL1315592 ChEMBL CHEMBL1315784 ChEMBL CHEMBL1317569 ChEMBL CHEMBL1318358 ChEMBL CHEMBL1319645 ChEMBL CHEMBL1320230 ChEMBL CHEMBL1320799 ChEMBL CHEMBL1321993 ChEMBL CHEMBL1323674 ChEMBL CHEMBL1325592 ChEMBL CHEMBL1325945 ChEMBL CHEMBL1326833 ChEMBL CHEMBL1328733 ChEMBL CHEMBL1330058 ChEMBL CHEMBL1332402 ChEMBL CHEMBL1333760 ChEMBL CHEMBL133576 ChEMBL CHEMBL1340834 ChEMBL CHEMBL1341816 ChEMBL CHEMBL1342038 ChEMBL CHEMBL1342147 ChEMBL CHEMBL1344399 ChEMBL CHEMBL1346055 ChEMBL CHEMBL1346456 ChEMBL CHEMBL1346592 ChEMBL CHEMBL1352624 ChEMBL CHEMBL1354721 ChEMBL CHEMBL1356785 ChEMBL CHEMBL1357911 ChEMBL CHEMBL1358338 ChEMBL CHEMBL1358848 ChEMBL CHEMBL1359859 ChEMBL CHEMBL1360321 ChEMBL CHEMBL1361920 ChEMBL CHEMBL1362047 ChEMBL CHEMBL1362526 ChEMBL CHEMBL1362935 ChEMBL CHEMBL1363706 ChEMBL CHEMBL1365058 ChEMBL CHEMBL1366175 ChEMBL CHEMBL1366347 ChEMBL CHEMBL1366942 ChEMBL CHEMBL1367248 ChEMBL CHEMBL1368108 ChEMBL CHEMBL1370165 ChEMBL CHEMBL1370873 ChEMBL CHEMBL1371301 ChEMBL CHEMBL1373210 ChEMBL CHEMBL1373655 ChEMBL CHEMBL1374603 ChEMBL CHEMBL1375740 ChEMBL CHEMBL1376754 ChEMBL CHEMBL1377441 ChEMBL CHEMBL1377900 ChEMBL CHEMBL1381017 ChEMBL CHEMBL1381590 ChEMBL CHEMBL1381627 ChEMBL CHEMBL1383078 ChEMBL CHEMBL1383244 ChEMBL CHEMBL1383312 ChEMBL CHEMBL1383849 ChEMBL CHEMBL1385494 ChEMBL CHEMBL1386322 ChEMBL CHEMBL1386802 ChEMBL CHEMBL1387610 ChEMBL CHEMBL1387693 ChEMBL CHEMBL1389163 ChEMBL CHEMBL1389177 ChEMBL CHEMBL1390512 ChEMBL CHEMBL1390868 ChEMBL CHEMBL1391256 ChEMBL CHEMBL1391547 ChEMBL CHEMBL1392570 ChEMBL CHEMBL1394649 ChEMBL CHEMBL1395404 ChEMBL CHEMBL1397359 ChEMBL CHEMBL1397687 ChEMBL CHEMBL1397916 ChEMBL CHEMBL1398964 ChEMBL CHEMBL1399010 ChEMBL CHEMBL1402010 ChEMBL CHEMBL1403024 ChEMBL CHEMBL1514259

Sequence

Primary amino-acid sequence viewer.

MSVIKMTDLDLAGKRVFIRADLNVPVKDGKVTSDARIRASLPTIELALKQGAKVMVTSHLGRPTEGEYNEEFSLLPVVNYLKDKLSNPVRLVKDYLDGVEVAAGELVVLENVRFNKGEKKDDEELSKKYAALCDVFVMDAFGTAHRAQASTHGIGKFADVACAGPLLAAELDALGKALKEPARPMVAIVGGSKVSTKLTVLDSLSKIADQLIVGGGIANTFVAAQGHNVGKSLYEADLVDEAKRLLGTCDIPVPTDVRVATEFSETATATLKSVNDIKDDEQILDLGDVSAQKLAEILKNAKTILWNGPVGVFEFPNFRKGTEIVANAIADSEGFSIAGGGDTLAAIDLFGIADKISYISTGGGAFLEFVEGKVLPAVAMLEERAKQ

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0004618 Catalysis of the reaction: 3-phospho-D-glycerate + ATP = 3-phospho-D-glyceroyl phosphate + ADP + H+.
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.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

36 records

Show feature table

Start	End	DB	Term	Name
31	53	PRINTS	PR00477	Phosphoglycerate kinase family signature
31	53	InterPro	IPR001576	Phosphoglycerate kinase
336	347	PRINTS	PR00477	Phosphoglycerate kinase family signature
336	347	InterPro	IPR001576	Phosphoglycerate kinase
132	154	PRINTS	PR00477	Phosphoglycerate kinase family signature
132	154	InterPro	IPR001576	Phosphoglycerate kinase
359	376	PRINTS	PR00477	Phosphoglycerate kinase family signature
359	376	InterPro	IPR001576	Phosphoglycerate kinase
10	26	PRINTS	PR00477	Phosphoglycerate kinase family signature
10	26	InterPro	IPR001576	Phosphoglycerate kinase
163	185	PRINTS	PR00477	Phosphoglycerate kinase family signature
163	185	InterPro	IPR001576	Phosphoglycerate kinase
186	205	PRINTS	PR00477	Phosphoglycerate kinase family signature
186	205	InterPro	IPR001576	Phosphoglycerate kinase
104	119	PRINTS	PR00477	Phosphoglycerate kinase family signature
104	119	InterPro	IPR001576	Phosphoglycerate kinase
303	328	PRINTS	PR00477	Phosphoglycerate kinase family signature
303	328	InterPro	IPR001576	Phosphoglycerate kinase
169	373	FunFam	G3DSA:3.40.50.1260:FF:000001	Phosphoglycerate kinase
5	384	PANTHER	PTHR11406	PHOSPHOGLYCERATE KINASE
5	384	InterPro	IPR001576	Phosphoglycerate kinase
3	383	SUPERFAMILY	SSF53748	Phosphoglycerate kinase
3	383	InterPro	IPR036043	Phosphoglycerate kinase superfamily
165	373	Gene3D	G3DSA:3.40.50.1260	-
165	373	InterPro	IPR015824	Phosphoglycerate kinase, N-terminal
8	383	Hamap	MF_00145	Phosphoglycerate kinase [pgk].
8	383	InterPro	IPR001576	Phosphoglycerate kinase
8	381	Gene3D	G3DSA:3.40.50.1260	-
8	381	InterPro	IPR015824	Phosphoglycerate kinase, N-terminal
7	168	FunFam	G3DSA:3.40.50.1260:FF:000002	Phosphoglycerate kinase
15	25	ProSitePatterns	PS00111	Phosphoglycerate kinase signature.
15	25	InterPro	IPR015911	Phosphoglycerate kinase, conserved site
1	387	PIRSF	PIRSF000724	Pgk
1	387	InterPro	IPR001576	Phosphoglycerate kinase
6	373	Pfam	PF00162	Phosphoglycerate kinase
6	373	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 · FPocket

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

Site 1 FPocket #2

0.876

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

Unusual size

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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

0.613

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

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Surrounding area

Site 2 P2Rank #2

0.12

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Surrounding area

Site 3 P2Rank #3

0.119

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Surrounding area

Site 4 P2Rank #4

0.069

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Surrounding area

Site 5 P2Rank #5

0.044

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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

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

Site 1 P2Rank #1

0.696

Likely same site as FPocket 1 5.4 Å 13 shared residues 87% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.048

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Surrounding area

Site 3 P2Rank #3

0.041

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Surrounding area

Site 4 P2Rank #4

0.009

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Surrounding area

Site 5 P2Rank #5

0.002

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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_A0A0H3H2Q3	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_02160	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.

153 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 103 records from similar proteins

Structural ligands 3 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

BTB PDB via homolog Detail RCSB PDB

C04 ChEMBL via homolog Detail ChEMBL

CHEMBL119171 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	1VPE	P36204	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	3ZLB	Q04LZ5	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)…`
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
C04 ChEMBL	Q4GZG4	—	453.5 Da LogP -0.54 TPSA 184.5	✓ Ro5	✓ Clean	`C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OCC(=O…`
CHEMBL119171 ChEMBL	Q4GZG4	—	299.3 Da LogP -1.69 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1nc(S)c2ncn(C3OC(CO)C(O)C3O)c2n1`
CHEMBL125044 ChEMBL	Q4GZG4	—	288.3 Da LogP 3.36 TPSA 52.1	✓ Ro5	Alert	`COc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1`
CHEMBL1257003 ChEMBL	Q4GZG4	—	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`
CHEMBL1271266 ChEMBL	Q4GZG4	—	315.4 Da LogP 3.54 TPSA 86.6	✓ Ro5	✓ Clean	`O=S(=O)(O)c1cc(O)c2cc(Nc3ccccc3)ccc2c1`
CHEMBL1301673 ChEMBL	Q4GZG4	—	422.5 Da LogP 2.28 TPSA 114.1	✓ Ro5	✓ Clean	`C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(…`
CHEMBL1302758 ChEMBL	Q4GZG4	—	333.4 Da LogP 3.54 TPSA 47.4	✓ Ro5	✓ Clean	`O=C(c1ccc2c3n(nc2c1)-c1ccccc1CO3)N1CCCCC1`
CHEMBL1303948 ChEMBL	Q4GZG4	—	298.3 Da LogP 2.41 TPSA 80.6	✓ Ro5	✓ Clean	`Cc1cccc(C(=N)NOC(=O)c2ccc3c(c2)OCO3)c1`
CHEMBL1305050 ChEMBL	Q4GZG4	—	487.5 Da LogP 5.41 TPSA 101.4	1 viol.	✓ Clean	`O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1ccc…`
CHEMBL1305393 ChEMBL	Q4GZG4	—	251.3 Da LogP 3.06 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccccc1)NCCc1ccccc1`
CHEMBL1305422 ChEMBL	Q4GZG4	—	306.4 Da LogP 3.44 TPSA 72.8	✓ Ro5	✓ Clean	`C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)O)cc1`
CHEMBL1306943 ChEMBL	Q4GZG4	—	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	Q4GZG4	—	255.1 Da LogP 2.89 TPSA 39.4	✓ Ro5	Alert	`CC1=C/C(=C\c2ccc(Br)o2)C(=O)O1`
CHEMBL1310309 ChEMBL	Q4GZG4	—	385.4 Da LogP 3.36 TPSA 97.5	✓ Ro5	Alert	`CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1OC`
CHEMBL1310353 ChEMBL	Q4GZG4	—	265.2 Da LogP 0.28 TPSA 122.8	✓ Ro5	Alert	`CN1C(=O)NC(=O)/C(=C/c2ccc([N+](=O)[O-])o2)C1=O`
CHEMBL1312353 ChEMBL	Q4GZG4	—	242.2 Da LogP 2.71 TPSA 56.5	✓ Ro5	✓ Clean	`O=Cc1cccc(OC(=O)/C=C/c2ccco2)c1`
CHEMBL1313891 ChEMBL	Q4GZG4	—	256.3 Da LogP 3.15 TPSA 45.5	✓ Ro5	Alert	`CN(C)c1ccc(N/C=C/C(=O)c2ccco2)cc1`
CHEMBL1315592 ChEMBL	Q4GZG4	—	364.4 Da LogP 3.52 TPSA 72.6	✓ Ro5	✓ Clean	`COC(=O)C1CCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)CC1`
CHEMBL1315784 ChEMBL	Q4GZG4	—	472.5 Da LogP 3.33 TPSA 149.2	✓ Ro5	✓ Clean	`O=S(=O)(c1cc(O)ccc1O)c1cccc2c(S(=O)(=O)c3cc(O)c…`
CHEMBL1317569 ChEMBL	Q4GZG4	—	344.4 Da LogP 1.64 TPSA 88.9	✓ Ro5	✓ Clean	`CC(=O)c1cccc(OCC(=O)N(C)CC(=O)NCc2ccco2)c1`
CHEMBL1318358 ChEMBL	Q4GZG4	—	571.6 Da LogP 3.15 TPSA 124.1	1 viol.	Alert	`O=C(CN1C(=O)/C(=C2/SC(=S)N(CCS(=O)(=O)O)C2=O)c2…`
CHEMBL1319645 ChEMBL	Q4GZG4	—	284.3 Da LogP 2.88 TPSA 79.9	✓ Ro5	Alert	`COc1ccc(-c2cc(=O)oc3c(O)c(O)ccc23)cc1`
CHEMBL1320230 ChEMBL	Q4GZG4	—	372.4 Da LogP 3.09 TPSA 82.8	✓ Ro5	Alert	`O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccccc1O`
CHEMBL1320799 ChEMBL	Q4GZG4	—	294.3 Da LogP 1.56 TPSA 138.2	✓ Ro5	Alert	`NS(=O)(=O)c1ccc(N=Nc2ccc(O)nc2O)cc1`
CHEMBL1321993 ChEMBL	Q4GZG4	—	277.7 Da LogP 3.26 TPSA 59.3	✓ Ro5	Alert	`Cc1cc(C=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1`
CHEMBL1323674 ChEMBL	Q4GZG4	—	260.2 Da LogP 1.47 TPSA 95.8	✓ Ro5	Alert	`O=C1CCCC(=O)C1=NNc1ccc(C(=O)O)cc1`
CHEMBL1325592 ChEMBL	Q4GZG4	—	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…`
CHEMBL1325945 ChEMBL	Q4GZG4	—	235.2 Da LogP -0.67 TPSA 82.7	✓ Ro5	✓ Clean	`CCCc1nc2c(=O)n(C)c(=O)nc-2n(C)n1`
CHEMBL1326833 ChEMBL	Q4GZG4	—	380.4 Da LogP 3.70 TPSA 109.4	✓ Ro5	Alert	`COc1ccc(OC)c(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc2…`
CHEMBL1328733 ChEMBL	Q4GZG4	—	298.3 Da LogP 2.11 TPSA 62.6	✓ Ro5	Alert	`O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1ccco1`
CHEMBL1330058 ChEMBL	Q4GZG4	—	343.3 Da LogP 4.02 TPSA 78.1	✓ Ro5	✓ Clean	`O=C(Oc1ccc(-c2nc(-c3ccccn3)no2)cc1)c1ccccc1`
CHEMBL1332402 ChEMBL	Q4GZG4	—	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)…`
CHEMBL1333760 ChEMBL	Q4GZG4	—	305.4 Da LogP 3.02 TPSA 59.8	✓ Ro5	✓ Clean	`CCN(C(=O)COC(=O)/C=C/c1ccco1)C1CCCCC1`
CHEMBL133576 ChEMBL	Q4GZG4	—	458.5 Da LogP 0.62 TPSA 129.4	✓ Ro5	Alert	`Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2cc…`
CHEMBL1340834 ChEMBL	Q4GZG4	—	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	Q4GZG4	—	271.3 Da LogP 1.57 TPSA 86.8	✓ Ro5	✓ Clean	`COc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1`
CHEMBL1342038 ChEMBL	Q4GZG4	—	236.3 Da LogP 3.99 TPSA 42.5	✓ Ro5	Alert	`Cn1c(N=Nc2ccccc2)nc2ccccc21`
CHEMBL1342147 ChEMBL	Q4GZG4	—	262.3 Da LogP 2.12 TPSA 60.5	✓ Ro5	✓ Clean	`O=C(Nc1nc2ccccc2s1)C1=COCCO1`
CHEMBL1344399 ChEMBL	Q4GZG4	—	246.3 Da LogP 1.06 TPSA 82.3	✓ Ro5	✓ Clean	`COCCNC(=O)/C(C#N)=C/c1ccc(O)cc1`
CHEMBL1346055 ChEMBL	Q4GZG4	—	407.8 Da LogP 3.93 TPSA 91.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-n2cccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)…`
CHEMBL1346456 ChEMBL	Q4GZG4	—	300.3 Da LogP 3.43 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cc2c(ccc3cc(OC)c(OC)c(O)c32)cc1O`
CHEMBL1346592 ChEMBL	Q4GZG4	—	444.4 Da LogP 3.02 TPSA 120.7	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2cccn2-c2cccc(C(…`
CHEMBL1352624 ChEMBL	Q4GZG4	—	376.4 Da LogP 3.88 TPSA 108.6	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccco1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1`
CHEMBL1354721 ChEMBL	Q4GZG4	—	395.3 Da LogP 2.50 TPSA 71.8	✓ Ro5	✓ Clean	`Cc1ccc(OCC(=O)N(C)CC(=O)NCc2ccco2)c(Br)c1`
CHEMBL1356785 ChEMBL	Q4GZG4	—	862.7 Da LogP -1.10 TPSA 348.0	3 viol.	✓ Clean	`O=C(O)c1cc(O)c2c(c1)[C@@H]([C@H]1c3cc(C(=O)O)cc…`
CHEMBL1357911 ChEMBL	Q4GZG4	—	427.3 Da LogP 4.45 TPSA 63.1	✓ Ro5	✓ Clean	`Cc1ccc(-c2nc(SCc3ccc(Br)cc3)n3[nH]c(=O)cc3n2)cc1`
CHEMBL1358338 ChEMBL	Q4GZG4	—	457.5 Da LogP 3.49 TPSA 101.4	✓ Ro5	✓ Clean	`CCOc1ccc(-c2nc(SCC(=O)Nc3cc(F)ccc3F)n3[nH]c(=O)…`
CHEMBL1358848 ChEMBL	Q4GZG4	—	209.2 Da LogP 0.11 TPSA 59.8	✓ Ro5	✓ Clean	`O=C(c1ccc(=O)oc1)N1CCOCC1`
CHEMBL1359859 ChEMBL	Q4GZG4	—	384.4 Da LogP 3.02 TPSA 100.5	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2C1=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1`
CHEMBL1360321 ChEMBL	Q4GZG4	—	265.2 Da LogP 0.28 TPSA 122.8	✓ Ro5	Alert	`CN1C(=O)NC(=O)/C(=C\c2ccc([N+](=O)[O-])o2)C1=O`
CHEMBL1361920 ChEMBL	Q4GZG4	—	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	Q4GZG4	—	183.1 Da LogP 1.29 TPSA 93.6	✓ Ro5	✓ Clean	`O=C(O)/C=C/c1ccc([N+](=O)[O-])o1`
CHEMBL1362526 ChEMBL	Q4GZG4	—	292.3 Da LogP 1.58 TPSA 102.4	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccco2)cc1`
CHEMBL1362935 ChEMBL	Q4GZG4	—	862.7 Da LogP -1.10 TPSA 348.0	3 viol.	✓ Clean	`O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(…`
CHEMBL1363706 ChEMBL	Q4GZG4	—	246.3 Da LogP 3.26 TPSA 35.0	✓ Ro5	✓ Clean	`CCOc1ccc(-c2ccc(SC)nn2)cc1`
CHEMBL1365058 ChEMBL	Q4GZG4	—	449.5 Da LogP 3.83 TPSA 101.4	✓ Ro5	✓ Clean	`CCOc1ccc(-c2nc(SCC(=O)Nc3ccc(C)c(C)c3)n3[nH]c(=…`
CHEMBL1366175 ChEMBL	Q4GZG4	—	260.3 Da LogP 2.74 TPSA 62.2	✓ Ro5	✓ Clean	`Cc1cccc(C(=N)NOC(=O)c2cccs2)c1`
CHEMBL1366347 ChEMBL	Q4GZG4	—	238.2 Da LogP 3.08 TPSA 55.1	✓ Ro5	✓ Clean	`O=C(Nc1ccccn1)c1cc2ccccc2o1`
CHEMBL1366942 ChEMBL	Q4GZG4	—	437.0 Da LogP 3.51 TPSA 7.1	✓ Ro5	Alert	`CN(C)c1ccc(/C=C/c2ccc3c4ccccc4ccc3[n+]2-c2ccccc…`
CHEMBL1367248 ChEMBL	Q4GZG4	—	485.5 Da LogP 3.80 TPSA 125.0	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCc3cccc(C(…`
CHEMBL1368108 ChEMBL	Q4GZG4	—	396.4 Da LogP 1.73 TPSA 114.1	✓ Ro5	✓ Clean	`C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(…`
CHEMBL1370165 ChEMBL	Q4GZG4	—	487.5 Da LogP 5.41 TPSA 101.4	1 viol.	✓ Clean	`O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1ccc…`
CHEMBL1370873 ChEMBL	Q4GZG4	—	275.3 Da LogP 1.75 TPSA 81.7	✓ Ro5	✓ Clean	`O=C(COC(=O)/C=C/c1ccco1)NCc1ccco1`
CHEMBL1371301 ChEMBL	Q4GZG4	—	453.4 Da LogP 4.41 TPSA 66.5	✓ Ro5	Alert	`CCN(CC)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)c(C)…`
CHEMBL1373210 ChEMBL	Q4GZG4	—	495.3 Da LogP 4.44 TPSA 113.0	✓ Ro5	Alert	`Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(OCC(=O)O)…`
CHEMBL1373655 ChEMBL	Q4GZG4	—	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	Q4GZG4	—	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	Q4GZG4	—	255.3 Da LogP 2.95 TPSA 57.8	✓ Ro5	✓ Clean	`O=C(Nc1nc2ccccc2[nH]1)c1ccccc1F`
CHEMBL1376754 ChEMBL	Q4GZG4	—	349.8 Da LogP 1.59 TPSA 61.4	✓ Ro5	Alert	`O=C1NC(=S)NC(=O)C1=Cc1ccc2c(c1)CCN2CCCCl`
CHEMBL1377441 ChEMBL	Q4GZG4	—	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)…`
CHEMBL1377900 ChEMBL	Q4GZG4	—	346.4 Da LogP 1.83 TPSA 70.8	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2ccccc2)CC1`
CHEMBL1381017 ChEMBL	Q4GZG4	—	396.4 Da LogP -1.07 TPSA 159.6	✓ Ro5	✓ Clean	`Cc1n[nH]c(=S)n(NC(=O)/C=C/C(=O)Nn2c(=S)[nH]nc(C…`
CHEMBL1381590 ChEMBL	Q4GZG4	—	462.5 Da LogP 4.63 TPSA 116.9	✓ Ro5	Alert	`Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(C(=O)…`
CHEMBL1381627 ChEMBL	Q4GZG4	—	458.4 Da LogP 3.57 TPSA 137.3	1 viol.	Alert	`COc1cc(-c2nnc(SCc3cc(=O)oc4cc(O)c(O)cc34)o2)cc(…`
CHEMBL1383078 ChEMBL	Q4GZG4	—	470.9 Da LogP 1.09 TPSA 130.8	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C)Cn3nc(C)…`
CHEMBL1383244 ChEMBL	Q4GZG4	—	304.4 Da LogP 2.21 TPSA 53.8	✓ Ro5	Alert	`CCN1C(=O)C(=C/C=C/c2ccco2)C(=O)N(CC)C1=S`
CHEMBL1383312 ChEMBL	Q4GZG4	—	279.3 Da LogP 4.05 TPSA 45.8	✓ Ro5	Alert	`CN(C)c1ccc(N=Nc2nc3ccccc3n2C)cc1`
CHEMBL1383849 ChEMBL	Q4GZG4	—	505.3 Da LogP 3.90 TPSA 113.0	1 viol.	✓ Clean	`Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)O)c(Br…`
CHEMBL1385494 ChEMBL	Q4GZG4	—	557.3 Da LogP 5.48 TPSA 126.7	2 viol.	Alert	`CC1=C/C(=C(/c2cc(C)c(O)c(Br)c2)c2ccccc2S(=O)(=O…`
CHEMBL1386322 ChEMBL	Q4GZG4	—	254.4 Da LogP 4.27 TPSA 17.1	✓ Ro5	✓ Clean	`Cc1ccsc1/C=C1\CCc2ccccc2C1=O`
CHEMBL1386802 ChEMBL	Q4GZG4	—	413.5 Da LogP 2.12 TPSA 129.7	✓ Ro5	Alert	`N=C1/C(=C\c2ccc(O)c(O)c2)C(=O)N=C2SC(CC(=O)N3CC…`
CHEMBL1387610 ChEMBL	Q4GZG4	—	267.2 Da LogP 2.53 TPSA 70.3	✓ Ro5	✓ Clean	`c1ccc(-c2noc(-c3ccc4c(c3)OCO4)n2)nc1`
CHEMBL1387693 ChEMBL	Q4GZG4	—	417.5 Da LogP 3.75 TPSA 96.2	✓ Ro5	Alert	`COc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC…`
CHEMBL1389163 ChEMBL	Q4GZG4	—	415.4 Da LogP 3.92 TPSA 69.0	✓ Ro5	Alert	`COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCc4ccccc4C3)c…`
CHEMBL1389177 ChEMBL	Q4GZG4	—	241.3 Da LogP 1.77 TPSA 75.1	✓ Ro5	✓ Clean	`N=C(NOC(=O)c1ccccc1)c1ccccn1`
CHEMBL1390512 ChEMBL	Q4GZG4	—	272.4 Da LogP 3.35 TPSA 33.2	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(C(=O)N3CCCC3)cc2)cs1`
CHEMBL1390868 ChEMBL	Q4GZG4	—	232.3 Da LogP 3.58 TPSA 17.8	✓ Ro5	✓ Clean	`c1ccc(-c2cn3c(n2)-c2ccccc2C3)cc1`
CHEMBL1391256 ChEMBL	Q4GZG4	—	315.4 Da LogP 5.11 TPSA 42.2	1 viol.	✓ Clean	`O=C1CCCC2=C1C(c1ccco1)Nc1ccc3ccccc3c12`
CHEMBL1391547 ChEMBL	Q4GZG4	—	292.3 Da LogP 3.61 TPSA 62.2	✓ Ro5	Alert	`O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc…`
CHEMBL1392570 ChEMBL	Q4GZG4	—	271.3 Da LogP 1.17 TPSA 80.3	✓ Ro5	✓ Clean	`COc1ccc(C(=O)NNC(=O)c2ccccn2)cc1`
CHEMBL1394649 ChEMBL	Q4GZG4	—	499.5 Da LogP 5.28 TPSA 110.6	1 viol.	✓ Clean	`COc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(C(=O)O)cc4)n2)C…`
CHEMBL1395404 ChEMBL	Q4GZG4	—	334.4 Da LogP 2.70 TPSA 80.6	✓ Ro5	✓ Clean	`COc1cc(SC)ccc1C(=O)NNC(=O)c1cc(C)oc1C`
CHEMBL1397359 ChEMBL	Q4GZG4	—	367.3 Da LogP 1.86 TPSA 129.9	✓ Ro5	✓ Clean	`COc1ccc(C(=O)OCC(=O)Nc2ncc([N+](=O)[O-])s2)cc1OC`
CHEMBL1397687 ChEMBL	Q4GZG4	—	277.3 Da LogP 2.09 TPSA 59.8	✓ Ro5	✓ Clean	`CC1CCN(C(=O)COC(=O)/C=C/c2ccco2)CC1`
CHEMBL1397916 ChEMBL	Q4GZG4	—	323.3 Da LogP 2.69 TPSA 63.1	✓ Ro5	✓ Clean	`O=C(NNC(=O)c1ccccc1F)c1cccc(-n2cccc2)c1`
CHEMBL1398964 ChEMBL	Q4GZG4	—	410.7 Da LogP 4.54 TPSA 83.1	✓ Ro5	Alert	`O=C(O)c1cc(N2N=C(C(F)(F)F)/C(=C/C=C/c3ccco3)C2=…`
CHEMBL1399010 ChEMBL	Q4GZG4	—	224.2 Da LogP 1.23 TPSA 83.8	✓ Ro5	✓ Clean	`COc1cc(O)c(C(C)=O)c(CC(=O)O)c1`
CHEMBL1402010 ChEMBL	Q4GZG4	—	289.4 Da LogP 2.02 TPSA 55.2	✓ Ro5	✓ Clean	`c1cc2c(cc1C1=NN=C(NC3CC3)SC1)OCCO2`
CHEMBL1403024 ChEMBL	Q4GZG4	—	255.3 Da LogP 1.87 TPSA 77.6	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1`
CHEMBL1514259 ChEMBL	Q4GZG4	—	557.5 Da LogP 7.03 TPSA 97.8	2 viol.	✓ Clean	`COc1cc(/C=C(\CCC(=O)O)c2nc3ccccc3s2)ccc1OCC(=O)…`

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`
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]…`
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…`
ZINC101681681 ZINC	1.000	396.4 Da LogP -1.07 TPSA 159.6	✓ Ro5	✓ Clean	`Cc1n[nH]c(=S)n(NC(=O)/C=C/C(=O)Nn2c(=S)[nH]nc(C…`
ZINC1053710 ZINC	1.000	312.3 Da LogP 3.31 TPSA 49.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1F`
ZINC12503147 ZINC	1.000	453.5 Da LogP -0.54 TPSA 184.5	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O…`
ZINC12999952 ZINC	1.000	498.6 Da LogP 1.55 TPSA 136.7	✓ Ro5	✓ Clean	`COCCN(C(=O)COC(=O)c1cc2c(s1)CCC2)c1c(N)n(Cc2ccc…`
ZINC13704177 ZINC	1.000	453.5 Da LogP -0.54 TPSA 184.5	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O…`
ZINC14768564 ZINC	1.000	453.5 Da LogP -0.54 TPSA 184.5	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N\OCC(=O)…`
ZINC1571639 ZINC	1.000	212.1 Da LogP -0.71 TPSA 81.2	✓ Ro5	✓ Clean	`O=C1C=C[C@@H](n2cc(F)c(=O)[nH]c2=O)O1`
ZINC1667548 ZINC	1.000	230.1 Da LogP -0.77 TPSA 160.9	✓ Ro5	Alert	`O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-]`
ZINC1912212654 ZINC	1.000	251.3 Da LogP 3.06 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(C=Cc1ccccc1)NCCc1ccccc1`
ZINC196523 ZINC	1.000	294.1 Da LogP 2.99 TPSA 49.3	✓ Ro5	Alert	`O=C(O)[C@@H]1Nc2ccc(Br)cc2[C@H]2C=CC[C@H]21`
ZINC22911964 ZINC	1.000	384.4 Da LogP 3.02 TPSA 100.5	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2/C1=N\c1ccc(S(=O)(=O)Nc2nccs2)cc1`
ZINC2297556189 ZINC	1.000	407.8 Da LogP 3.93 TPSA 91.6	✓ Ro5	✓ Clean	`O=C(O)c1cccc(-n2cccc2C=C2NC(=O)N(c3ccc(Cl)cc3)C…`
ZINC2339055 ZINC	1.000	288.8 Da LogP 4.00 TPSA 50.7	✓ Ro5	✓ Clean	`Clc1ccccc1Nc1nnc(-c2ccncc2)s1`
ZINC255992358 ZINC	1.000	453.5 Da LogP -0.54 TPSA 184.5	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(=NOCC(=O)O)…`
ZINC255992359 ZINC	1.000	453.5 Da LogP -0.54 TPSA 184.5	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(=NOCC(=O)O)…`
ZINC255992360 ZINC	1.000	453.5 Da LogP -0.54 TPSA 184.5	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOCC(=O)O…`
ZINC255992361 ZINC	1.000	453.5 Da LogP -0.54 TPSA 184.5	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOCC(=O)O…`
ZINC2572851 ZINC	1.000	294.1 Da LogP 2.99 TPSA 49.3	✓ Ro5	Alert	`O=C(O)[C@H]1Nc2ccc(Br)cc2[C@H]2C=CC[C@@H]12`
ZINC2573389 ZINC	1.000	306.4 Da LogP 3.44 TPSA 72.8	✓ Ro5	✓ Clean	`C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)O)cc1`
ZINC2746967 ZINC	1.000	376.5 Da LogP 3.11 TPSA 109.5	✓ Ro5	✓ Clean	`NC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc2c1…`
ZINC28470742 ZINC	1.000	453.5 Da LogP -0.54 TPSA 184.5	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N\OCC(=O)…`
ZINC299667 ZINC	1.000	251.3 Da LogP 3.06 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccccc1)NCCc1ccccc1`
ZINC3237721 ZINC	1.000	321.4 Da LogP 2.16 TPSA 85.6	✓ Ro5	✓ Clean	`O=C(COC(=O)CCC(=O)c1cccs1)NCc1ccco1`
ZINC34237065 ZINC	1.000	299.3 Da LogP -1.69 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1nc(S)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)…`
ZINC3641751 ZINC	1.000	407.8 Da LogP 3.93 TPSA 91.6	✓ Ro5	✓ Clean	`O=C(O)c1cccc(-n2cccc2/C=C2/NC(=O)N(c3ccc(Cl)cc3…`
ZINC3830410 ZINC	1.000	453.5 Da LogP -0.54 TPSA 184.5	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O…`
ZINC3830411 ZINC	1.000	453.5 Da LogP -0.54 TPSA 184.5	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N/OCC(=O)…`
ZINC3843483 ZINC	1.000	228.2 Da LogP 0.97 TPSA 74.1	✓ Ro5	Alert	`[O-][n+]1c2ccccc2[n+]([O-])c2cc(O)ccc21`
ZINC3913575 ZINC	1.000	280.3 Da LogP 2.26 TPSA 84.6	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)O)o2)cc1`
ZINC3954595 ZINC	1.000	330.3 Da LogP 1.53 TPSA 162.5	✓ Ro5	✓ Clean	`Nc1nc(Sc2ccc([N+](=O)[O-])c3nonc23)c2nc[nH]c2n1`
ZINC4468778 ZINC	1.000	453.5 Da LogP -0.54 TPSA 184.5	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O…`
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`
ZINC4894264 ZINC	1.000	376.5 Da LogP 3.11 TPSA 109.5	✓ Ro5	✓ Clean	`NC(=O)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc2c1C…`
ZINC4894267 ZINC	1.000	376.5 Da LogP 3.11 TPSA 109.5	✓ Ro5	✓ Clean	`NC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc2c1C…`
ZINC4894268 ZINC	1.000	376.5 Da LogP 3.11 TPSA 109.5	✓ Ro5	✓ Clean	`NC(=O)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)sc2c1CC…`
ZINC49581155 ZINC	1.000	266.3 Da LogP 1.20 TPSA 49.9	✓ Ro5	✓ Clean	`COC(=O)/C(C(C)=O)=C(\C=C\C=C\N(C)C)N(C)C`
ZINC4959623 ZINC	1.000	294.1 Da LogP 2.99 TPSA 49.3	✓ Ro5	Alert	`O=C(O)[C@@H]1Nc2ccc(Br)cc2[C@@H]2C=CC[C@H]12`
ZINC4959624 ZINC	1.000	294.1 Da LogP 2.99 TPSA 49.3	✓ Ro5	Alert	`O=C(O)[C@@H]1Nc2ccc(Br)cc2[C@H]2C=CC[C@@H]21`
ZINC4959625 ZINC	1.000	294.1 Da LogP 2.99 TPSA 49.3	✓ Ro5	Alert	`O=C(O)[C@@H]1Nc2ccc(Br)cc2[C@@H]2C=CC[C@@H]12`
ZINC5030634 ZINC	1.000	414.4 Da LogP 4.53 TPSA 128.2	✓ Ro5	Alert	`O=C(O)c1cccc2cccc(-c3c4ccc(=O)c(O)c-4oc4c(O)c(O…`
ZINC51164423 ZINC	1.000	266.3 Da LogP 1.20 TPSA 49.9	✓ Ro5	✓ Clean	`COC(=O)/C(C(C)=O)=C(/C=C/C=C/N(C)C)N(C)C`
ZINC5647928 ZINC	1.000	212.1 Da LogP -0.71 TPSA 81.2	✓ Ro5	✓ Clean	`O=C1C=C[C@H](n2cc(F)c(=O)[nH]c2=O)O1`
ZINC8402806 ZINC	1.000	453.5 Da LogP -0.54 TPSA 184.5	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N/OCC(=O)…`
ZINC91639 ZINC	1.000	301.3 Da LogP 1.27 TPSA 84.7	✓ Ro5	✓ Clean	`COC(=O)c1nn(-c2ccc3c(c2)CCN3C(C)=O)cc1O`
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`

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.