Protein target profile

KP13_03545

Cysteine synthase B

Genome: KpKP13 Gene: AHE43351.1 cysM 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GRE2

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Length 303

Pocket druggability 0.904

Direct ligand evidence 0 73 total records

Functional annotation 1 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 0.90, P2Rank 0.88). 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 0.90. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.88. 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 (%): 48.958 Lower values reduce human off-target concern.
Human E-value: 1.31e-23
Gut microbiome similarity: 3.3% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 64.189 Higher values support similarity to known essential genes.
DEG E-value: 7.619999999999999e-134 Smaller values mean stronger essential-gene similarity.

Localization

Localization: Cytoplasmic

Structure confidence

ColabFold pLDDT: 94.55 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 0.904

Structure A0A0H3GRE2

Pocket Pocket 2

P2Rank 0.877

Structure A0A0H3GRE2

Pocket Pocket 1

ColabFold model

FPocket 0.44 · Pocket 8

P2Rank 0.933 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 157 / 4744 genomes with a hit

Prevalence 3.3%

Cross-references

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

Sequence

UniProt A0A0H3GRE2

Chemistry

ChEMBL CHEMBL2418481 ChEMBL CHEMBL2418529 ChEMBL CHEMBL2418524 ChEMBL CHEMBL2418487 ChEMBL CHEMBL2418504 ChEMBL CHEMBL2418505 ChEMBL CHEMBL2418502 ChEMBL CHEMBL2418568 ChEMBL CHEMBL2418489 ChEMBL CHEMBL2418545 ChEMBL CHEMBL2418569 ChEMBL CHEMBL2418548 ChEMBL CHEMBL2418551 ChEMBL CHEMBL2418514 ChEMBL CHEMBL4858734

Sequence

Primary amino-acid sequence viewer.

MNTLEQTIGNTPLVKLQRLGPDNGSEVWVKLEGNNPAGSVKDRAALSMIVEAEKRGEIQPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVSKEQGMEGARDLALEMAQRGEGKLLDQFNNPDNPYAHYTTTGPEIWQQTAGRITHFVSSMGTTGTITGVSRFLREQSKPVTIVGLQPEEGSSIPGIRRWPAEYMPGIFNASLVDTVLDIHQQDAENIMRQLAVREGIFCGVSSGGAVAGALRIARENPGAVVVAIVCDRGDRYLSTGVFGEEHFSQGAGI

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 2 GO

Enzyme Commission (EC)

2.5.1.47

Gene Ontology (GO)

GO:0006535 OBSOLETE. The chemical reactions and pathways resulting in the formation of cysteine from L- serine.
GO:0004124 Catalysis of the reaction: O3-acetyl-L-serine + hydrogen sulfide = L-cysteine + acetate.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

18 records

Show feature table

Start	End	DB	Term	Name
3	289	SUPERFAMILY	SSF53686	Tryptophan synthase beta subunit-like PLP-dependent enzymes
3	289	InterPro	IPR036052	Tryptophan synthase beta chain-like, PALP domain superfamily
5	292	NCBIfam	TIGR01136	cysteine synthase
5	292	InterPro	IPR005856	Cysteine synthase
38	147	FunFam	G3DSA:3.40.50.1100:FF:000003	Cystathionine beta-synthase
5	281	Pfam	PF00291	Pyridoxal-phosphate dependent enzyme
5	281	InterPro	IPR001926	Tryptophan synthase beta chain-like, PALP domain
9	288	CDD	cd01561	CBS_like
148	289	FunFam	G3DSA:3.40.50.1100:FF:000029	Cysteine synthase
30	48	ProSitePatterns	PS00901	Cysteine synthase/cystathionine beta-synthase P-phosphate attachment site.
30	48	InterPro	IPR001216	Cysteine synthase/cystathionine beta-synthase, pyridoxal-phosphate attachment site
7	289	Gene3D	G3DSA:3.40.50.1100	-
7	289	InterPro	IPR036052	Tryptophan synthase beta chain-like, PALP domain superfamily
5	293	PANTHER	PTHR10314	CYSTATHIONINE BETA-SYNTHASE
3	292	NCBIfam	TIGR01138	cysteine synthase B
3	292	InterPro	IPR005858	Cysteine synthase CysM
35	140	Gene3D	G3DSA:3.40.50.1100	-
35	140	InterPro	IPR036052	Tryptophan synthase beta chain-like, PALP domain superfamily

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

0.904

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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

0.877

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Surrounding area

Site 2 P2Rank #2

0.063

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Surrounding area

Site 3 P2Rank #3

0.05

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Surrounding area

Site 4 P2Rank #4

0.006

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Surrounding area

Residue sets

UniProt: Binding site:174-178

UniProt: Binding site:255-255

UniProt: Binding site:71-71

Binding pockets · P2Rank

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

Site 1 P2Rank #1

0.933

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Surrounding area

Site 2 P2Rank #2

0.065

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Surrounding area

Site 3 P2Rank #3

0.063

Likely same site as FPocket 8 1.7 Å 9 shared residues 90% of smaller site

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Surrounding area

Site 4 P2Rank #4

0.01

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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_A0A0H3GRE2	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_03545	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.

73 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 23 records from similar proteins

Structural ligands 8 0 loaded crystals

Measured bioactivity 15 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

3HL PDB via homolog 104.1 Da · LogP -0.16 · TPSA 57.5 Open detail RCSB PDB

4AT PDB via homolog Detail RCSB PDB

4MV PDB via homolog Detail RCSB PDB

AA5 PDB via homolog Detail RCSB PDB

AWH 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
3HL RCSB PDB	2ECQ	Q5SLE6	104.1 Da LogP -0.16 TPSA 57.5	✓ Ro5	✓ Clean	`C[C@@H](CC(=O)O)O`
4AT RCSB PDB	2EFY	Q5SLE6	130.1 Da LogP 0.83 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCCC(=O)O`
4MV RCSB PDB	2ECO	Q5SLE6	116.2 Da LogP 1.51 TPSA 37.3	✓ Ro5	✓ Clean	`CC(C)CCC(=O)O`
AA5 RCSB PDB	1Z7Y	P47998	378.3 Da LogP 1.33 TPSA 149.5	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)C=N[C@@H](CCSC)C(=O)O)O`
AWH RCSB PDB	3ZEI	P9WP55	412.4 Da LogP 3.08 TPSA 116.5	✓ Ro5	✓ Clean	`CN\1C(=O)/C(=C/c2ccccc2OCC(=O)O)/S/C1=N\c3cccc(…`
C6P RCSB PDB	3VC3	I1L6I6	352.3 Da LogP 0.18 TPSA 149.2	1 viol.	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CS)C(=O)O)O`
PDA RCSB PDB	2Q3D	P9WP55	320.2 Da LogP 0.27 TPSA 149.2	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)C(=O)O)O`
PUS RCSB PDB	3X44	D2Z027	392.3 Da LogP -0.82 TPSA 213.9	1 viol.	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](CONC(=O)N)…`

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
CHEMBL2418481 ChEMBL	P9WP55	7.72 ~19.1 nM	356.4 Da LogP 3.76 TPSA 70.0	✓ Ro5	✓ Clean	`CN1C(=O)/C(=C/c2ccc(F)cc2)S/C1=N\c1cccc(C(=O)O)…`
CHEMBL2418529 ChEMBL	P9WP55	7.59 ~25.7 nM	444.5 Da LogP 5.20 TPSA 79.2	1 viol.	✓ Clean	`CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)S/C1=N\c1ccc…`
CHEMBL2418524 ChEMBL	P9WP55	7.47 ~33.9 nM	368.4 Da LogP 3.63 TPSA 79.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)…`
CHEMBL2418487 ChEMBL	P9WP55	7.43 ~37.2 nM	381.5 Da LogP 3.68 TPSA 73.2	✓ Ro5	Alert	`CN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\c1cccc(C(=…`
CHEMBL2418504 ChEMBL	P9WP55	7.26 ~55.0 nM	398.4 Da LogP 3.64 TPSA 88.4	✓ Ro5	✓ Clean	`COc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)…`
CHEMBL2418505 ChEMBL	P9WP55	7.25 ~56.2 nM	412.5 Da LogP 4.03 TPSA 88.4	✓ Ro5	✓ Clean	`CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N\c1cccc(C…`
CHEMBL2418502 ChEMBL	P9WP55	7.22 ~60.3 nM	384.4 Da LogP 3.33 TPSA 99.4	✓ Ro5	✓ Clean	`COc1cc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)c…`
CHEMBL2418568 ChEMBL	P9WP55	7.20 ~63.1 nM	354.4 Da LogP 3.32 TPSA 90.2	✓ Ro5	✓ Clean	`CN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1cccc(C(=O)O)…`
CHEMBL2418489 ChEMBL	P9WP55	7.16 ~69.2 nM	428.5 Da LogP 3.64 TPSA 97.7	✓ Ro5	✓ Clean	`COc1cc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)c…`
CHEMBL2418545 ChEMBL	P9WP55	7.02 ~95.5 nM	382.4 Da LogP 4.10 TPSA 90.2	✓ Ro5	✓ Clean	`CCCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1cccc(C(=O)…`
CHEMBL2418569 ChEMBL	P9WP55	6.99 ~102.3 nM	368.4 Da LogP 3.71 TPSA 90.2	✓ Ro5	✓ Clean	`CCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1cccc(C(=O)O…`
CHEMBL2418548 ChEMBL	P9WP55	6.96 ~109.6 nM	380.4 Da LogP 3.88 TPSA 90.2	✓ Ro5	✓ Clean	`C=CCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1cccc(C(=O…`
CHEMBL2418551 ChEMBL	P9WP55	6.85 ~141.3 nM	382.4 Da LogP 4.10 TPSA 90.2	✓ Ro5	✓ Clean	`CC(C)N1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1cccc(C(=…`
CHEMBL2418514 ChEMBL	P9WP55	6.79 ~162.2 nM	368.4 Da LogP 3.63 TPSA 79.2	✓ Ro5	✓ Clean	`COc1ccccc1/C=C1\S/C(=N\c2cccc(C(=O)O)c2)N(C)C1=O`
CHEMBL4858734 ChEMBL	P9WP55	6.20 ~631.0 nM	844.9 Da LogP 1.49 TPSA 257.4	3 viol.	Alert	`C[C@@H]1O[C@@H](O[C@@H]2C[C@H](c3ccc4c(c3O)C(=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
ZINC100260795 ZINC	1.000	412.4 Da LogP 3.08 TPSA 116.5	✓ Ro5	✓ Clean	`CN1C(=O)/C(=C/c2ccccc2OCC(=O)O)S/C1=N/c1cccc(C(…`
ZINC4575663 ZINC	1.000	398.4 Da LogP 3.64 TPSA 88.4	✓ Ro5	✓ Clean	`COc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)…`
ZINC4599096 ZINC	1.000	384.4 Da LogP 3.33 TPSA 99.4	✓ Ro5	✓ Clean	`COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)c…`
ZINC5065718 ZINC	1.000	381.5 Da LogP 3.68 TPSA 73.2	✓ Ro5	Alert	`CN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/c1cccc(C(=…`
ZINC100321212 ZINC	0.867	398.4 Da LogP 3.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCN1C(=O)/C(=C/c2ccc(OC)c(O)c2)S/C1=N/c1cccc(C(…`
ZINC100936755 ZINC	0.867	398.4 Da LogP 3.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/c1cccc(C(…`
ZINC33684545 ZINC	0.867	398.4 Da LogP 3.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)S/C1=N\c1cccc(C(…`
ZINC100260846 ZINC	0.862	384.4 Da LogP 3.33 TPSA 99.4	✓ Ro5	✓ Clean	`COc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)…`
ZINC4660262 ZINC	0.860	382.4 Da LogP 3.94 TPSA 79.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)…`
ZINC100309209 ZINC	0.852	461.3 Da LogP 4.78 TPSA 79.2	✓ Ro5	✓ Clean	`CCN1C(=O)/C(=C/c2ccc(OC)c(Br)c2)S/C1=N/c1cccc(C…`
ZINC6878883 ZINC	0.850	442.4 Da LogP 3.09 TPSA 125.7	✓ Ro5	✓ Clean	`COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)c…`
ZINC100318601 ZINC	0.845	402.9 Da LogP 4.28 TPSA 79.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)…`
ZINC100928204 ZINC	0.845	447.3 Da LogP 4.39 TPSA 79.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)…`
ZINC8438503 ZINC	0.845	494.3 Da LogP 4.23 TPSA 79.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)…`
ZINC100318659 ZINC	0.844	436.5 Da LogP 4.03 TPSA 88.4	✓ Ro5	✓ Clean	`C#CCOc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(CC)C…`
ZINC100260861 ZINC	0.840	338.4 Da LogP 3.62 TPSA 70.0	✓ Ro5	✓ Clean	`CN1C(=O)/C(=C/c2ccccc2)S/C1=N/c1cccc(C(=O)O)c1`
ZINC8642766 ZINC	0.840	338.4 Da LogP 3.62 TPSA 70.0	✓ Ro5	✓ Clean	`CN1C(=O)/C(=C/c2ccccc2)S/C1=N\c1cccc(C(=O)O)c1`
ZINC4698831 ZINC	0.836	368.4 Da LogP 3.63 TPSA 79.2	✓ Ro5	✓ Clean	`COc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O…`
ZINC14619253 ZINC	0.833	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCCC(=O)O`
ZINC1841307 ZINC	0.833	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCCCC(=O)O`
ZINC1845839 ZINC	0.833	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCC(=O)O`
ZINC33822328 ZINC	0.833	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCCCCCCC(=O)O`
ZINC5855130 ZINC	0.833	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCCCCC(=O)O`
ZINC83316693 ZINC	0.828	412.4 Da LogP 3.08 TPSA 116.5	✓ Ro5	✓ Clean	`CN1C(=O)/C(=C/c2ccccc2OCC(=O)O)S/C1=N/c1ccc(C(=…`
ZINC100309361 ZINC	0.827	354.4 Da LogP 3.32 TPSA 90.2	✓ Ro5	✓ Clean	`CN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N/c1cccc(C(=O)O)…`
ZINC2296453232 ZINC	0.827	354.4 Da LogP 3.32 TPSA 90.2	✓ Ro5	✓ Clean	`CN1C(=O)C(=Cc2ccc(O)cc2)SC1=Nc1cccc(C(=O)O)c1`
ZINC5024864 ZINC	0.827	352.4 Da LogP 3.93 TPSA 70.0	✓ Ro5	✓ Clean	`Cc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)c…`
ZINC6878881 ZINC	0.825	428.5 Da LogP 3.64 TPSA 97.7	✓ Ro5	✓ Clean	`COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)c…`
ZINC100927880 ZINC	0.820	491.3 Da LogP 3.84 TPSA 116.5	✓ Ro5	✓ Clean	`CN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)O)S/C1=N/c1ccc…`
ZINC4591268 ZINC	0.820	398.4 Da LogP 3.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)…`
ZINC100260791 ZINC	0.817	412.4 Da LogP 3.08 TPSA 116.5	✓ Ro5	✓ Clean	`CN1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S/C1=N/c1cccc(…`
ZINC100260761 ZINC	0.811	372.8 Da LogP 4.27 TPSA 70.0	✓ Ro5	✓ Clean	`CN1C(=O)/C(=C/c2ccc(Cl)cc2)S/C1=N/c1cccc(C(=O)O…`
ZINC8642746 ZINC	0.811	372.8 Da LogP 4.27 TPSA 70.0	✓ Ro5	✓ Clean	`CN1C(=O)/C(=C/c2ccc(Cl)cc2)S/C1=N\c1cccc(C(=O)O…`
ZINC100927270 ZINC	0.810	384.4 Da LogP 3.33 TPSA 99.4	✓ Ro5	✓ Clean	`COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c…`
ZINC6878882 ZINC	0.810	422.5 Da LogP 3.64 TPSA 88.4	✓ Ro5	✓ Clean	`C#CCOc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2…`
ZINC100260755 ZINC	0.807	368.4 Da LogP 3.63 TPSA 79.2	✓ Ro5	✓ Clean	`COc1ccccc1/C=C1\S/C(=N/c2cccc(C(=O)O)c2)N(C)C1=O`
ZINC1007728 ZINC	0.804	396.4 Da LogP 3.41 TPSA 96.3	✓ Ro5	✓ Clean	`COC(=O)c1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)…`
ZINC4680392 ZINC	0.804	340.4 Da LogP 3.63 TPSA 62.1	✓ Ro5	✓ Clean	`COc1cc(/C=C2/S/C(=N/c3ccccc3)N(C)C2=O)ccc1O`
ZINC97456580 ZINC	0.804	398.4 Da LogP 3.64 TPSA 88.4	✓ Ro5	✓ Clean	`COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)…`
ZINC4466315 ZINC	0.792	336.4 Da LogP 4.18 TPSA 52.9	✓ Ro5	✓ Clean	`C=CCN1C(=O)/C(=C\c2ccc(O)cc2)S/C1=N/c1ccccc1`
ZINC100937907 ZINC	0.790	488.5 Da LogP 4.90 TPSA 116.5	✓ Ro5	✓ Clean	`CN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)S/C1=N…`
ZINC4664355 ZINC	0.789	368.5 Da LogP 4.33 TPSA 51.1	✓ Ro5	✓ Clean	`CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)S/C1=N/c1ccccc1`
ZINC4698651 ZINC	0.789	398.4 Da LogP 3.64 TPSA 88.4	✓ Ro5	✓ Clean	`COc1ccc(OC)c(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)…`
ZINC8399628 ZINC	0.783	426.5 Da LogP 4.42 TPSA 88.4	✓ Ro5	✓ Clean	`CCOc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O…`
ZINC5033940 ZINC	0.782	380.5 Da LogP 4.74 TPSA 70.0	✓ Ro5	✓ Clean	`CC(C)c1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2…`
ZINC100215266 ZINC	0.778	381.5 Da LogP 3.68 TPSA 73.2	✓ Ro5	Alert	`CN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/c1ccc(C(=O…`
ZINC5558020 ZINC	0.778	368.4 Da LogP 3.63 TPSA 79.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)…`
ZINC100260866 ZINC	0.776	398.4 Da LogP 3.64 TPSA 88.4	✓ Ro5	✓ Clean	`COc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)…`
ZINC4691610 ZINC	0.776	382.4 Da LogP 3.94 TPSA 79.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)…`
ZINC100311577 ZINC	0.769	491.4 Da LogP 4.79 TPSA 88.4	✓ Ro5	✓ Clean	`CCN1C(=O)/C(=C/c2cc(Br)c(OC)c(OC)c2)S/C1=N/c1cc…`

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.