Protein target profile

KP13_00855

3-mercaptopyruvate sulfurtransferase

Genome: KpKP13 Gene: sseA AHE43218.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GWP1

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Length 293

Pocket druggability 0.404

Direct ligand evidence 0 63 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

Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Moderate predicted binding pocket FPocket selected-pocket score 0.40. This supports review but is not experimental validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.68. Structure available AlphaFold DB model + ColabFold model 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 (%): 41.404 Lower values reduce human off-target concern.
Human E-value: 1.6199999999999998e-67
Gut microbiome similarity: 1.7% 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: Unknown

Structure confidence

ColabFold pLDDT: 93.42 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 0.404

Structure A0A0H3GWP1

Pocket Pocket 11

P2Rank 0.676

Structure A0A0H3GWP1

Pocket Pocket 1

ColabFold model

FPocket 0.312 · Pocket 8

P2Rank 0.796 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 79 / 4744 genomes with a hit

Prevalence 1.7%

Cross-references

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

Sequence

UniProt A0A0H3GWP1

Chemistry

ChEMBL DWT ChEMBL 90R ChEMBL CHEMBL15192 ChEMBL CHEMBL704 ChEMBL CHEMBL253570 ChEMBL CHEMBL3989697 ChEMBL CHEMBL284328 ChEMBL VK3

Sequence

Primary amino-acid sequence viewer.

MNNKTEAPMSTSFFVAADWLAEHIDDPEIQIIDARMAPAGQEALRDMAAEYRAGHVPNALFFDIEALSDHTSPLPHMMPRAEAFAVAMRELGVCSDKHLVVYDEGNLFSAPRAWWMLRTFGVEKVSILAGGLEGWRRDELPLEQGMPEVAEGEFDVRFDPQQIKRLTDVLLVSHEGSAQIVDARPAARFNGQADEPRPGLRRGHIPGALNVPWTDLVINGELKTVDELNDIFLRQGVDFERPIIASCGSGVTAAVVVLALTTLGVNGVCLYDGSWSEWGARSDLPIEPAPAAP

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0004792 Catalysis of the reaction: thiosulfate + hydrogen cyanide = thiocyanate + sulfite + 2 H+.
GO:0016783 Catalysis of the transfer of sulfur atoms from one compound (donor) to another (acceptor).
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0016784 Catalysis of the reaction: 2-oxo-3-sulfanylpropanoate + [thioredoxin]-dithiol = [thioredoxin]-disulfide + hydrogen sulfide + pyruvate + H+. Note that 2-oxo-3-sulfanylpropanoate is also known as 3-mercaptopyruvate.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

28 records

Show feature table

Start	End	DB	Term	Name
174	288	SUPERFAMILY	SSF52821	Rhodanese/Cell cycle control phosphatase
174	288	InterPro	IPR036873	Rhodanese-like domain superfamily
25	144	ProSiteProfiles	PS50206	Rhodanese domain profile.
25	144	InterPro	IPR001763	Rhodanese-like domain
168	280	CDD	cd01449	TST_Repeat_2
159	289	Gene3D	G3DSA:3.40.250.10	-
159	289	InterPro	IPR036873	Rhodanese-like domain superfamily
8	160	SUPERFAMILY	SSF52821	Rhodanese/Cell cycle control phosphatase
8	160	InterPro	IPR036873	Rhodanese-like domain superfamily
268	278	ProSitePatterns	PS00683	Rhodanese C-terminal signature.
268	278	InterPro	IPR001307	Thiosulphate sulfurtransferase, conserved site
15	141	SMART	SM00450	rhod_4
15	141	InterPro	IPR001763	Rhodanese-like domain
164	284	SMART	SM00450	rhod_4
164	284	InterPro	IPR001763	Rhodanese-like domain
10	158	FunFam	G3DSA:3.40.250.10:FF:000015	Sulfurtransferase
159	289	FunFam	G3DSA:3.40.250.10:FF:000001	Sulfurtransferase
7	158	Gene3D	G3DSA:3.40.250.10	-
7	158	InterPro	IPR036873	Rhodanese-like domain superfamily
14	137	CDD	cd01448	TST_Repeat_1
174	287	ProSiteProfiles	PS50206	Rhodanese domain profile.
174	287	InterPro	IPR001763	Rhodanese-like domain
11	287	PANTHER	PTHR11364	THIOSULFATE SULFERTANSFERASE
11	287	InterPro	IPR045078	Sulfurtransferase TST/MPST-like
175	279	Pfam	PF00581	Rhodanese-like domain
175	279	InterPro	IPR001763	Rhodanese-like domain
17	137	Pfam	PF00581	Rhodanese-like domain
17	137	InterPro	IPR001763	Rhodanese-like domain

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 #11

0.404

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Surrounding area

Site 2 FPocket #1

0.345

Likely same site as P2Rank 1 0.9 Å 18 shared residues 95% of smaller site

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Surrounding area

Site 3 FPocket #14

0.289

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Surrounding area

Site 4 FPocket #8

0.279

Likely same site as P2Rank 4 2.7 Å 8 shared residues 89% 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

0.676

Likely same site as FPocket 1 0.9 Å 18 shared residues 95% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.13

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Surrounding area

Site 3 P2Rank #3

0.012

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Surrounding area

Site 4 P2Rank #4

0.007

Likely same site as FPocket 8 2.7 Å 8 shared residues 89% of smaller site

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Surrounding area

Site 5 P2Rank #5

0.005

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Surrounding area

Binding pockets · FPocket

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

Site 1 FPocket #8

0.312

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Surrounding area

Site 2 FPocket #1

0.27

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Surrounding area

Site 3 FPocket #9

0.217

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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

0.796

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Surrounding area

Site 2 P2Rank #2

0.205

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Surrounding area

Site 3 P2Rank #3

0.029

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Surrounding area

Site 4 P2Rank #4

0.012

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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_A0A0H3GWP1	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_00855	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.

63 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 13 records from similar proteins

Structural ligands 5 0 loaded crystals

Measured bioactivity 8 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

7N3 PDB via homolog 360.4 Da · LogP 1.81 · TPSA 117.9 Open detail RCSB PDB

7NC PDB via homolog Detail RCSB PDB

LPB PDB via homolog Detail RCSB PDB

PO2 PDB via homolog Detail RCSB PDB

PYR 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
7N3 RCSB PDB	5WQJ	Q99J99	360.4 Da LogP 1.81 TPSA 117.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)SCC(=O)Nc3c(ccs3)C(=O)N`
7NC RCSB PDB	5WQK	Q99J99	310.4 Da LogP 3.21 TPSA 62.8	✓ Ro5	✓ Clean	`CC1=CC(=O)NC(=N1)SCC(=O)c2cccc3c2cccc3`
LPB RCSB PDB	1DP2	P00586	206.3 Da LogP 2.79 TPSA 37.3	✓ Ro5	✓ Clean	`C1CSS[C@H]1CCCCC(=O)O`
PO2 RCSB PDB	1H4K	P52197	63.0 Da LogP -0.45 TPSA 40.1	✓ Ro5	✓ Clean	`[O-]P=O`
PYR RCSB PDB	4JGT	P25325	88.1 Da LogP -0.34 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)C(=O)O`

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
DWT ChEMBL	Q16762	7.40 ~39.8 nM	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
90R ChEMBL	Q16762	7.22 ~60.3 nM	188.2 Da LogP 1.72 TPSA 54.4	✓ Ro5	Alert	`CC1=CC(=O)c2c(cccc2O)C1=O`
CHEMBL15192 ChEMBL	Q16762	6.92 ~120.2 nM	242.3 Da LogP 2.75 TPSA 43.4	✓ Ro5	Alert	`CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O`
CHEMBL704 ChEMBL	Q16762	6.55 ~281.8 nM	153.1 Da LogP 0.67 TPSA 83.5	✓ Ro5	✓ Clean	`Nc1ccc(O)c(C(=O)O)c1`
CHEMBL253570 ChEMBL	Q16762	6.48 ~331.1 nM	318.2 Da LogP 1.69 TPSA 151.6	1 viol.	Alert	`O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12`
CHEMBL3989697 ChEMBL	Q16762	6.42 ~380.2 nM	514.4 Da LogP -6.88 TPSA 273.9	2 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[…`
CHEMBL284328 ChEMBL	Q16762	6.08 ~831.8 nM	394.3 Da LogP 1.14 TPSA 55.9	✓ Ro5	Alert	`CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-]`
VK3 ChEMBL	Q16762	6.00 ~1.0 µM	172.2 Da LogP 2.01 TPSA 34.1	✓ Ro5	Alert	`CC1=CC(=O)c2ccccc2C1=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
ZINC1531790 ZINC	1.000	242.3 Da LogP 2.75 TPSA 43.4	✓ Ro5	Alert	`CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O`
ZINC6525297 ZINC	1.000	318.2 Da LogP 1.69 TPSA 151.6	1 viol.	Alert	`O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12`
ZINC9833200 ZINC	1.000	310.4 Da LogP 3.21 TPSA 62.8	✓ Ro5	✓ Clean	`Cc1cc(=O)[nH]c(SCC(=O)c2cccc3ccccc23)n1`
ZINC119632 ZINC	0.971	314.4 Da LogP 4.13 TPSA 55.9	✓ Ro5	Alert	`CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21`
ZINC3831425 ZINC	0.833	456.3 Da LogP -1.61 TPSA 208.1	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[…`
ZINC3831426 ZINC	0.833	456.3 Da LogP -1.61 TPSA 208.1	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@H](O)…`
ZINC3831427 ZINC	0.833	456.3 Da LogP -1.61 TPSA 208.1	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@@H](O)…`
ZINC3831428 ZINC	0.833	456.3 Da LogP -1.61 TPSA 208.1	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O…`
ZINC8551105 ZINC	0.833	456.3 Da LogP -1.61 TPSA 208.1	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O…`
ZINC8551106 ZINC	0.833	456.3 Da LogP -1.61 TPSA 208.1	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@@H](O)…`
ZINC8551108 ZINC	0.833	456.3 Da LogP -1.61 TPSA 208.1	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[…`
ZINC1628348 ZINC	0.794	242.3 Da LogP 2.91 TPSA 43.4	✓ Ro5	Alert	`CC1(C)CCC2=C(O1)C(=O)c1ccccc1C2=O`
ZINC5628326 ZINC	0.759	332.4 Da LogP 2.45 TPSA 100.9	✓ Ro5	✓ Clean	`NC(=O)c1ccsc1NC(=O)CSc1nc2ccccc2[nH]1`
ZINC6536276 ZINC	0.757	302.2 Da LogP 1.99 TPSA 131.4	✓ Ro5	Alert	`O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12`
ZINC15919268 ZINC	0.741	354.4 Da LogP 1.75 TPSA 117.9	✓ Ro5	✓ Clean	`NC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)[nH]1`
ZINC6403318 ZINC	0.714	332.3 Da LogP 2.00 TPSA 140.6	✓ Ro5	Alert	`COc1c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c2c1=O`
ZINC9377669 ZINC	0.710	426.5 Da LogP 2.00 TPSA 135.8	✓ Ro5	✓ Clean	`NC(=O)c1ccsc1NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)…`
ZINC9446020 ZINC	0.705	260.3 Da LogP 2.05 TPSA 62.8	✓ Ro5	✓ Clean	`Cc1cc(=O)[nH]c(SCC(=O)c2ccccc2)n1`
ZINC11565587 ZINC	0.700	376.4 Da LogP -1.72 TPSA 161.6	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@H](O)…`
ZINC1532585 ZINC	0.700	376.4 Da LogP -1.72 TPSA 161.6	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O…`
ZINC1769096 ZINC	0.700	376.4 Da LogP -1.72 TPSA 161.6	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[…`
ZINC2036848 ZINC	0.700	376.4 Da LogP -1.72 TPSA 161.6	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[…`
ZINC3650334 ZINC	0.700	376.4 Da LogP -1.72 TPSA 161.6	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@@H](O)…`
ZINC3831422 ZINC	0.700	376.4 Da LogP -1.72 TPSA 161.6	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@H](O)…`
ZINC3831423 ZINC	0.700	376.4 Da LogP -1.72 TPSA 161.6	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@@H](O)…`
ZINC3831424 ZINC	0.700	376.4 Da LogP -1.72 TPSA 161.6	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O…`
ZINC13513101 ZINC	0.692	456.4 Da LogP -1.90 TPSA 204.9	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[…`
ZINC149168378 ZINC	0.689	374.4 Da LogP -0.31 TPSA 141.3	✓ Ro5	✓ Clean	`CC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2nc(=O)[nH]c(=…`
ZINC119229 ZINC	0.682	308.4 Da LogP 4.22 TPSA 42.9	✓ Ro5	✓ Clean	`Cc1cc(C)nc(SCC(=O)c2cccc3ccccc23)n1`
ZINC1559822 ZINC	0.673	371.5 Da LogP 4.31 TPSA 68.0	✓ Ro5	Alert	`CC[n+]1c(-c2ccccc2)c2cc(NCCCN)ccc2c2ccc(N)cc21`
ZINC18212813 ZINC	0.673	313.4 Da LogP 2.84 TPSA 78.6	✓ Ro5	✓ Clean	`Cc1cc(=O)[nH]c(SCC(=O)c2c(C)[nH]c3ccccc23)n1`
ZINC8572785 ZINC	0.673	325.4 Da LogP 2.96 TPSA 74.8	✓ Ro5	✓ Clean	`Cc1cc(=O)[nH]c(SCC(=O)Nc2cccc3ccccc23)n1`
ZINC4353342 ZINC	0.672	406.4 Da LogP -2.36 TPSA 181.8	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[…`
ZINC4353343 ZINC	0.672	406.4 Da LogP -2.36 TPSA 181.8	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@H](O)…`
ZINC4353344 ZINC	0.672	406.4 Da LogP -2.36 TPSA 181.8	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@@H](O)…`
ZINC4353345 ZINC	0.672	406.4 Da LogP -2.36 TPSA 181.8	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O…`
ZINC504677273 ZINC	0.667	288.3 Da LogP 2.11 TPSA 132.9	✓ Ro5	✓ Clean	`Nc1ccc(Nc2ccc(O)c(C(=O)O)c2)c(C(=O)O)c1`
ZINC18093967 ZINC	0.660	311.4 Da LogP 2.65 TPSA 74.8	✓ Ro5	✓ Clean	`O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1`
ZINC6187976 ZINC	0.660	332.4 Da LogP 5.00 TPSA 45.8	✓ Ro5	✓ Clean	`Cc1ccc2nc(SCC(=O)c3cccc4ccccc34)[nH]c2c1`
ZINC13335077 ZINC	0.656	204.2 Da LogP 1.42 TPSA 74.6	✓ Ro5	Alert	`CC1=CC(=O)c2c(ccc(O)c2O)C1=O`
ZINC6909565 ZINC	0.655	360.4 Da LogP 2.23 TPSA 118.2	✓ Ro5	✓ Clean	`NC(=O)c1ccsc1NC(=O)CSc1nc(O)c2ccccc2n1`
ZINC4202493 ZINC	0.654	272.3 Da LogP 1.91 TPSA 126.6	✓ Ro5	✓ Clean	`Nc1ccc(-c2ccc(N)cc2C(=O)O)c(C(=O)O)c1`
ZINC3861660 ZINC	0.650	300.4 Da LogP 3.65 TPSA 55.9	✓ Ro5	Alert	`C[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21`
ZINC5784821 ZINC	0.650	318.2 Da LogP 1.69 TPSA 151.6	1 viol.	Alert	`O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12`
ZINC6949017 ZINC	0.650	374.4 Da LogP 1.82 TPSA 107.1	✓ Ro5	✓ Clean	`Cn1c(SCC(=O)Nc2sccc2C(N)=O)nc2ccccc2c1=O`
ZINC622264 ZINC	0.646	414.6 Da LogP 4.99 TPSA 55.9	✓ Ro5	✓ Clean	`CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2c…`
ZINC100314815 ZINC	0.645	257.2 Da LogP 3.09 TPSA 108.3	✓ Ro5	Alert	`Nc1ccc(/N=N\c2ccc(O)c(C(=O)O)c2)cc1`
ZINC12405042 ZINC	0.645	257.2 Da LogP 3.09 TPSA 108.3	✓ Ro5	Alert	`Nc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1`
ZINC6661353 ZINC	0.645	257.2 Da LogP 3.09 TPSA 108.3	✓ Ro5	Alert	`Nc1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1`
ZINC4221389 ZINC	0.644	358.4 Da LogP 2.83 TPSA 98.0	✓ Ro5	✓ Clean	`Cc1nc(SCC(=O)Nc2sccc2C(N)=O)c2ccccc2n1`

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.