Protein target profile

KP13_03933

Pirin-like protein

Genome: KpKP13 Gene: AHE45322.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A6T7B4

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Length 428

Pocket druggability 0.917

Direct ligand evidence 0 65 total records

Functional annotation 0 EC 0 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 0.92, P2Rank 0.78). Use the 3D pocket comparison to verify whether they identify the same site. No similar gut-microbiome protein detected The current microbiome screen did not find a significant match in the screened reference genomes. Strong predicted binding pocket FPocket selected-pocket score 0.92. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.78. 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 (%): 36.68 Lower values reduce human off-target concern.
Human E-value: 7.8e-43
Gut microbiome similarity: 0.0% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

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

Localization

Localization: Cytoplasmic

Structure confidence

ColabFold pLDDT: 75.44 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 0.917

Structure A6T7B4

Pocket Pocket 1

P2Rank 0.78

Structure A6T7B4

Pocket Pocket 1

ColabFold model

FPocket 0.72 · Pocket 9

P2Rank 0.842 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 0 / 4744 genomes with a hit

Prevalence 0.0%

Cross-references

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

Sequence

UniProt A6T7B4

Chemistry

ChEMBL CHEMBL4099031 ChEMBL CHEMBL4063438 ChEMBL CHEMBL4077078 ChEMBL CHEMBL4087666 ChEMBL CHEMBL4088624 ChEMBL CHEMBL4473676 ChEMBL CHEMBL4096048 ChEMBL FJH ChEMBL CHEMBL1230119 ChEMBL 324

Sequence

Primary amino-acid sequence viewer.

MQQGDRTGDPDATARLGAQRLDRLLRRLGLNQHRFAMLIKGLPDLGDRELTGGSLNQTHAQPLLELRNAAAEFGFRLVKRSPRRRETAMVYHLDKPGEVIEILHPSSIVPFLEQYRSFLLTTAYVVPDISLFTSDTDTQEKAMKQITGVYTAPAQHWVGDGFPVRSMFSYQTHGQQLSPFLLLDYAGPYTFPAGSEKRGVGEHPHRGFETVTIVYAGEVEHRDSTGRGGVIGPGDVQWMTAGAGILHEEFHSEAFTRSGGELKMIQLWVNLPAKDKMATPGYQSITAGTIPTVALANGAGQVRVIAGQYDDVSGPAHTFSPLNVWDLQLNQGHDLTLRQPEGWSTALVVLEGEVIINGSESAREGQLAVLSQAGDAVHLEATAPAKVLLMAGEPLHEPIVGYGPFVMNNKTQIAEAVRDFNSGRFGQI

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

No GO or EC annotations are currently loaded for this protein.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
162	272	CDD	cd02909	cupin_pirin_N
324	426	Pfam	PF05726	Pirin C-terminal cupin domain
324	426	InterPro	IPR008778	Pirin, C-terminal domain
159	421	Gene3D	G3DSA:2.60.120.10	Jelly Rolls
159	421	InterPro	IPR014710	RmlC-like jelly roll fold
162	269	Pfam	PF02678	Pirin
162	269	InterPro	IPR003829	Pirin, N-terminal domain
144	427	SUPERFAMILY	SSF51182	RmlC-like cupins
144	427	InterPro	IPR011051	RmlC-like cupin domain superfamily
291	395	Gene3D	G3DSA:2.60.120.10	Jelly Rolls
291	395	InterPro	IPR014710	RmlC-like jelly roll fold
143	428	PANTHER	PTHR43594	QUERCETIN 2,3-DIOXYGENASE
321	394	CDD	cd02247	cupin_pirin_C

3D structure

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

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Pocket score High Medium Low

How colors and pocket overlays are used

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

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

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

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

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

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

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

Binding pockets · FPocket

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

Site 1 FPocket #1

0.917

Likely same site as P2Rank 1 2.3 Å 12 shared residues 92% 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

0.78

Likely same site as FPocket 1 2.3 Å 12 shared residues 92% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.003

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Surrounding area

Site 3 P2Rank #3

0.001

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Surrounding area

Binding pockets · FPocket

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

Site 1 FPocket #9

0.72

Unusual size

Show in viewer

Surrounding area

Site 2 FPocket #2

0.447

Likely same site as P2Rank 1 2.0 Å 16 shared residues 89% of smaller site

Unusual size

Show in viewer

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_A6T7B4	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_03933	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.

65 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 15 records from similar proteins

Structural ligands 5 0 loaded crystals

Measured bioactivity 10 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

3F1 PDB via homolog 399.5 Da · LogP 4.75 · TPSA 55.7 Open detail RCSB PDB

6JQ PDB via homolog Detail RCSB PDB

FJE PDB via homolog Detail RCSB PDB

K8M PDB via homolog Detail RCSB PDB

K8S 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
3F1 RCSB PDB	3ACL	O00625	399.5 Da LogP 4.75 TPSA 55.7	✓ Ro5	✓ Clean	`Cc1ccc(cc1)S(=O)(=O)N=[S@](C)c2ccc(cc2)OCc3cccc…`
6JQ RCSB PDB	5JCT	O00625	550.7 Da LogP 5.85 TPSA 92.8	2 viol.	✓ Clean	`Cc1ccc(cc1NC(=O)c2ccc3c(c2)ccc(n3)CCCN4CCCC4)NC…`
FJE RCSB PDB	6H1H	O00625	307.7 Da LogP 3.31 TPSA 71.8	✓ Ro5	✓ Clean	`c1cc(c(c(c1N)F)C(=O)c2c[nH]c3c2cc(cn3)Cl)F`
K8M RCSB PDB	6N0K	O00625	473.9 Da LogP 5.28 TPSA 62.3	1 viol.	✓ Clean	`c1cc(ccc1NC(=O)[C@@H]2CC(CN(C2)C(=O)c3cc(cc(c3)…`
K8S RCSB PDB	6N0J	O00625	444.9 Da LogP 5.34 TPSA 62.6	1 viol.	✓ Clean	`c1cc(cc(c1)C(=O)N2C[C@H](CC(C2)(F)F)C(=O)Nc3ccc…`

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
CHEMBL4099031 ChEMBL	O00625	7.75 ~17.8 nM	451.5 Da LogP 5.68 TPSA 80.3	1 viol.	✓ Clean	`Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)CCCO5)ccc…`
CHEMBL4063438 ChEMBL	O00625	7.57 ~26.9 nM	451.5 Da LogP 5.43 TPSA 80.3	1 viol.	✓ Clean	`Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)COCC5)ccc…`
CHEMBL4077078 ChEMBL	O00625	7.57 ~26.9 nM	451.5 Da LogP 5.68 TPSA 80.3	1 viol.	✓ Clean	`Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCC5)ccc…`
CHEMBL4087666 ChEMBL	O00625	7.55 ~28.2 nM	552.6 Da LogP 5.29 TPSA 102.0	2 viol.	✓ Clean	`Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2nc…`
CHEMBL4088624 ChEMBL	O00625	7.52 ~30.2 nM	580.7 Da LogP 6.07 TPSA 102.0	2 viol.	✓ Clean	`Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2nc…`
CHEMBL4473676 ChEMBL	O00625	7.48 ~33.1 nM	614.1 Da LogP 6.08 TPSA 96.0	2 viol.	✓ Clean	`CC(C)(C)N1CCN(Cc2ccc3cc(C(=O)Nc4cc(NC(=O)c5ccc6…`
CHEMBL4096048 ChEMBL	O00625	7.42 ~38.0 nM	443.5 Da LogP 4.63 TPSA 88.7	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2c(…`
FJH ChEMBL	O00625	7.42 ~38.0 nM	453.5 Da LogP 5.13 TPSA 89.6	1 viol.	✓ Clean	`Cc1ccc(cc1NC(=O)c2ccc3c(c2)ccc(n3)C)NC(=O)c4ccc…`
CHEMBL1230119 ChEMBL	O00625	6.22 ~602.6 nM	399.5 Da LogP 4.75 TPSA 55.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)/N=S(\C)c2ccc(OCc3ccccc3)cc2)cc1`
324 ChEMBL	O00625	6.17 ~676.1 nM	413.8 Da LogP 3.88 TPSA 91.9	✓ Ro5	✓ Clean	`CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3…`

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
ZINC39059267 ZINC	1.000	413.8 Da LogP 3.88 TPSA 91.9	✓ Ro5	✓ Clean	`CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc2…`
ZINC4321874 ZINC	1.000	399.5 Da LogP 4.75 TPSA 55.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N=[S@@](C)c2ccc(OCc3ccccc3)cc2)…`
ZINC4321875 ZINC	1.000	399.5 Da LogP 4.75 TPSA 55.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N=[S@](C)c2ccc(OCc3ccccc3)cc2)c…`
ZINC72115182 ZINC	0.814	458.3 Da LogP 3.99 TPSA 91.9	✓ Ro5	✓ Clean	`CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc2…`
ZINC117786092 ZINC	0.776	352.1 Da LogP 3.42 TPSA 71.8	✓ Ro5	✓ Clean	`Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F`
ZINC16651288 ZINC	0.673	388.4 Da LogP 4.27 TPSA 76.7	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1NC(=O)c1ccccc1`
ZINC13154277 ZINC	0.667	293.4 Da LogP 3.17 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)/N=[S@](\C)c2ccccc2)cc1`
ZINC136324 ZINC	0.667	293.4 Da LogP 3.17 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)/N=[S@@](\C)c2ccccc2)cc1`
ZINC575441167 ZINC	0.667	391.4 Da LogP 3.99 TPSA 97.6	✓ Ro5	✓ Clean	`Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)c…`
ZINC4520679 ZINC	0.648	326.4 Da LogP 2.98 TPSA 76.7	✓ Ro5	✓ Clean	`CC(=O)Nc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1C`
ZINC71257365 ZINC	0.646	415.8 Da LogP 3.73 TPSA 95.1	✓ Ro5	✓ Clean	`CCCS(=O)(=O)Nc1ccc(F)c([C@H](O)c2c[nH]c3ncc(Cl)…`
ZINC71257366 ZINC	0.646	415.8 Da LogP 3.73 TPSA 95.1	✓ Ro5	✓ Clean	`CCCS(=O)(=O)Nc1ccc(F)c([C@@H](O)c2c[nH]c3ncc(Cl…`
ZINC4963127 ZINC	0.644	323.4 Da LogP 3.18 TPSA 55.7	✓ Ro5	✓ Clean	`COc1ccc([S@@](C)=NS(=O)(=O)c2ccc(C)cc2)cc1`
ZINC6022329 ZINC	0.644	323.4 Da LogP 3.18 TPSA 55.7	✓ Ro5	✓ Clean	`COc1ccc([S@](C)=NS(=O)(=O)c2ccc(C)cc2)cc1`
ZINC25886029 ZINC	0.643	446.5 Da LogP 3.76 TPSA 131.8	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2ccc(NC(N)=O)cc2)cc1NC(=O)c1ccc2c…`
ZINC44758310 ZINC	0.643	374.4 Da LogP 4.23 TPSA 76.7	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccccc2)cc1NC(=O)c1ccc2c(c1)OCO2`
ZINC2087917374 ZINC	0.635	333.4 Da LogP 3.28 TPSA 63.2	✓ Ro5	✓ Clean	`Cc1ccc2cc(C(=O)Nc3ccc4c(c3)CNCCO4)ccc2n1`
ZINC262271 ZINC	0.635	283.3 Da LogP 3.33 TPSA 47.6	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1C`
ZINC13146946 ZINC	0.634	307.4 Da LogP 3.48 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1ccc(/[S@@](C)=N\S(=O)(=O)c2ccc(C)cc2)cc1`
ZINC13146947 ZINC	0.634	307.4 Da LogP 3.48 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1ccc(/[S@](C)=N\S(=O)(=O)c2ccc(C)cc2)cc1`
ZINC266458 ZINC	0.623	283.3 Da LogP 3.33 TPSA 47.6	✓ Ro5	✓ Clean	`Cc1ccc(C)c(NC(=O)c2ccc3c(c2)OCCO3)c1`
ZINC3360768 ZINC	0.621	326.4 Da LogP 3.63 TPSA 60.5	✓ Ro5	✓ Clean	`Cc1nc2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2s1`
ZINC4842405 ZINC	0.621	320.3 Da LogP 3.57 TPSA 60.5	✓ Ro5	✓ Clean	`Cc1ccc2c(NC(=O)c3ccc4c(c3)OCCO4)cccc2n1`
ZINC120410797 ZINC	0.618	294.3 Da LogP 4.24 TPSA 42.0	✓ Ro5	✓ Clean	`Cc1ccc2cc(C(=O)Nc3cc(F)ccc3C)ccc2n1`
ZINC2325821495 ZINC	0.617	318.4 Da LogP 3.87 TPSA 51.2	✓ Ro5	✓ Clean	`Cc1cc2cc(C(=O)Nc3ccc4c(c3)COCC4)ccc2cn1`
ZINC27021846 ZINC	0.617	468.4 Da LogP 4.59 TPSA 95.1	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1NC(=O)c1c…`
ZINC7599071 ZINC	0.617	378.4 Da LogP 3.86 TPSA 89.8	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1NC(=O)c1ccco1`
ZINC36392233 ZINC	0.613	338.4 Da LogP 3.78 TPSA 67.4	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)C(C)C)cc1NC(=O)c1ccc2c(c1)CCO2`
ZINC9502953 ZINC	0.611	326.4 Da LogP 2.38 TPSA 76.7	✓ Ro5	✓ Clean	`CNC(=O)c1ccc(C)c(NC(=O)c2ccc3c(c2)OCCO3)c1`
ZINC9550354 ZINC	0.611	313.3 Da LogP 2.72 TPSA 84.9	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)O)cc1NC(=O)c1ccc2c(c1)OCCO2`
ZINC2087916878 ZINC	0.609	469.5 Da LogP 4.12 TPSA 98.7	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2ccc3ccn(C)c(=O)c3c2)cc1NC(=O)c1c…`
ZINC8060153 ZINC	0.607	335.4 Da LogP 3.27 TPSA 73.3	✓ Ro5	✓ Clean	`Cc1nc2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2nc1C`
ZINC158443 ZINC	0.604	283.3 Da LogP 3.33 TPSA 47.6	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1C`
ZINC4841115 ZINC	0.603	320.3 Da LogP 3.57 TPSA 60.5	✓ Ro5	✓ Clean	`Cc1ccc2cccc(NC(=O)c3ccc4c(c3)OCCO4)c2n1`
ZINC20201314 ZINC	0.600	270.3 Da LogP 2.41 TPSA 60.5	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cn1`
ZINC20429572 ZINC	0.600	284.3 Da LogP 2.60 TPSA 73.6	✓ Ro5	✓ Clean	`Cc1ccc(N)cc1NC(=O)c1ccc2c(c1)OCCO2`
ZINC20429581 ZINC	0.600	284.3 Da LogP 2.60 TPSA 73.6	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1N`
ZINC7970832 ZINC	0.600	287.3 Da LogP 3.16 TPSA 47.6	✓ Ro5	✓ Clean	`Cc1ccc(F)cc1NC(=O)c1ccc2c(c1)OCCO2`
ZINC7971607 ZINC	0.600	287.3 Da LogP 3.16 TPSA 47.6	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1F`
ZINC2162896 ZINC	0.596	354.4 Da LogP 4.34 TPSA 52.6	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)Oc2ccc(OCc3ccccc3)cc2)cc1`
ZINC67575 ZINC	0.593	326.4 Da LogP 3.63 TPSA 60.5	✓ Ro5	✓ Clean	`Cc1nc2cc(NC(=O)c3ccc4c(c3)OCCO4)ccc2s1`
ZINC7801466 ZINC	0.589	327.3 Da LogP 2.81 TPSA 73.9	✓ Ro5	✓ Clean	`COC(=O)c1ccc(C)c(NC(=O)c2ccc3c(c2)OCCO3)c1`
ZINC16649454 ZINC	0.586	374.4 Da LogP 4.23 TPSA 76.7	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1NC(=O)c1ccccc1`
ZINC19169257 ZINC	0.582	297.4 Da LogP 3.72 TPSA 47.6	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccc3c(c2)OCCCO3)cc1C`
ZINC6947574 ZINC	0.580	313.3 Da LogP 2.48 TPSA 66.0	✓ Ro5	✓ Clean	`O=C(Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2`
ZINC8940094 ZINC	0.579	352.4 Da LogP 2.91 TPSA 76.7	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc2c(c1)OCCO2`
ZINC19939763 ZINC	0.576	320.3 Da LogP 3.57 TPSA 60.5	✓ Ro5	✓ Clean	`Cc1cc(NC(=O)c2ccc3c(c2)OCCO3)c2ccccc2n1`
ZINC878086 ZINC	0.574	269.3 Da LogP 3.02 TPSA 47.6	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)c1ccc2c(c1)OCCO2`
ZINC237722684 ZINC	0.574	297.3 Da LogP 2.88 TPSA 75.6	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccc3c(c2)CCO3)cc1C(=O)O`
ZINC19169411 ZINC	0.571	297.4 Da LogP 3.72 TPSA 47.6	✓ Ro5	✓ Clean	`Cc1ccc(C)c(NC(=O)c2ccc3c(c2)OCCCO3)c1`

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.