KpATCC43816 Protein target profile

aminopeptidase B

Accession: VK055_4646

Gene: AIK83180.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3H1H0

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Length 428

Pocket druggability (P2Rank · AlphaFold DB model) 0.738

Direct ligand evidence 0 160 total records

Functional annotation 1 EC 6 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 0.57. This supports review but is not experimental validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.74. Structure available AlphaFold DB model + ColabFold model Review the complete evidence below

Risks to review

Evidence coverage

Core evidence streams are available for this target.

Terms and data sources used on this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target: Hit
Human identity (%): 40.164 Lower values reduce human off-target concern.
Human E-value: 2.74e-18
Gut microbiome similarity: 3.1% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 41.325 Higher values support similarity to known essential genes.
DEG E-value: 1.0300000000000001e-57 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 97.83 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

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

Druggability (P2Rank) 0.738

Structure A0A0H3H1H0

Pocket Pocket 1

Druggability (FPocket) 0.566

Structure A0A0H3H1H0

Pocket Pocket 23

ColabFold model

P2Rank 0.818 · Pocket 1

FPocket 0.484 · Pocket 28

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 146 / 4744 genomes with a hit

Prevalence 3.1%

Metabolic context

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

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

Browse the genome's metabolic network

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MTEAMKITLSTQPADGRWGEKATWSINNDGIALHLNGKDDLGLIQRAARKIDGMGIKHVALSGEGWNTDRAWAFWAGYKGPKGQRQVEWPSLDDAQRSELDNRLTIIDWVRDTINAPAEELGPEQLAQRAVDLLCGVAGEKISYRITKGEDLREQGYLGLHTVGRGSERPPVLLALDYNPTGDKEAPVYACLVGKGITFDSGGYSIKQSAFMDSMKSDMGGAATITGALAFAITRGLNKRVKLFLCCADNLISGNAFKLGDIIHYRNGKTVEVMNTDAEGRLVLADGLIDASAQKPELIIDAATLTGAAKTALGNDYHALFSFDDALANRLLASAQAENEAFWRLPLAEFHRNQLPSNFADLNNTGSAAYPAGASTAAGFLSHFVENYHQGWLHIDCSATYRKSAVEQWSAGATGLGVRTIANLLTAE

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Subcellular localization

Localization: Cytoplasmic

Enzyme Commission (EC)

3.4.11.23

Gene Ontology (GO)

GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds.
GO:0019538 The chemical reactions and pathways involving a protein. Includes protein modification.
GO:0070006 Catalysis of the hydrolysis of a single N-terminal amino acid residue from a polypeptide chain by a mechanism in which water acts as a nucleophile, one or two metal ions hold the water molecule in place, and charged amino acid side chains are ligands for the metal ions.
GO:0046872 Binding to a metal ion.
GO:0030145 Binding to a manganese ion (Mn).
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

27 records

Show feature table

Start	End	DB	Term	Name
5	81	Pfam	PF12404	Peptidase
5	81	InterPro	IPR047620	Peptidase M17, peptidase B-like, N-terminal domain
275	282	ProSitePatterns	PS00631	Cytosol aminopeptidase signature.
275	282	InterPro	IPR000819	Peptidase M17, leucyl aminopeptidase, C-terminal
84	426	PANTHER	PTHR11963	LEUCINE AMINOPEPTIDASE-RELATED
84	426	InterPro	IPR011356	Peptidase M17, leucine aminopeptidase/peptidase B
3	427	Hamap	MF_00504	Peptidase B [pepB].
3	427	InterPro	IPR008330	Peptidase M17, peptidase B
98	428	Gene3D	G3DSA:3.40.630.10	Zn peptidases
109	421	Pfam	PF00883	Cytosol aminopeptidase family, catalytic domain
109	421	InterPro	IPR000819	Peptidase M17, leucyl aminopeptidase, C-terminal
1	428	PIRSF	PIRSF036388	Ctsl_amnpptdse_B
1	428	InterPro	IPR008330	Peptidase M17, peptidase B
47	425	CDD	cd00433	Peptidase_M17
47	425	InterPro	IPR011356	Peptidase M17, leucine aminopeptidase/peptidase B
190	207	PRINTS	PR00481	Cytosol aminopeptidase signature
190	207	InterPro	IPR011356	Peptidase M17, leucine aminopeptidase/peptidase B
299	314	PRINTS	PR00481	Cytosol aminopeptidase signature
299	314	InterPro	IPR011356	Peptidase M17, leucine aminopeptidase/peptidase B
271	291	PRINTS	PR00481	Cytosol aminopeptidase signature
271	291	InterPro	IPR011356	Peptidase M17, leucine aminopeptidase/peptidase B
212	233	PRINTS	PR00481	Cytosol aminopeptidase signature
212	233	InterPro	IPR011356	Peptidase M17, leucine aminopeptidase/peptidase B
249	270	PRINTS	PR00481	Cytosol aminopeptidase signature
249	270	InterPro	IPR011356	Peptidase M17, leucine aminopeptidase/peptidase B
107	426	SUPERFAMILY	SSF53187	Zn-dependent exopeptidases
98	427	FunFam	G3DSA:3.40.630.10:FF:000037	Peptidase B

3D structure

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

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Pocket score High Medium Low

How colors and pocket overlays are used

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

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

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

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

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

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

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

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.738

Likely same site as FPocket 5 2.0 Å 15 shared residues 83% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.556

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Surrounding area

Pocket 3 P2Rank #3

0.245

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Surrounding area

Pocket 4 P2Rank #4

0.082

Likely same site as FPocket 23 2.0 Å 9 shared residues 100% of smaller site

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Surrounding area

Pocket 5 P2Rank #5

0.026

Likely same site as FPocket 5 6.1 Å 5 shared residues 71% of smaller site

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Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #23

0.566

Likely same site as P2Rank 4 2.0 Å 9 shared residues 100% of smaller site

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Surrounding area

Pocket 2 FPocket #5

0.365 Unusual size

Likely same site as P2Rank 1 2.0 Å 15 shared residues 83% of smaller site

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Surrounding area

Pocket 3 FPocket #18

0.29

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Surrounding area

Residue sets

UniProt: Active site:207-207

UniProt: Active site:281-281

UniProt: Binding site:195-195

UniProt: Binding site:200-200

UniProt: Binding site:218-218

UniProt: Binding site:277-277

UniProt: Binding site:279-279

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.818

Likely same site as FPocket 11 5.5 Å 18 shared residues 82% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.507

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Surrounding area

Pocket 3 P2Rank #3

0.037

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Surrounding area

Pocket 4 P2Rank #4

0.005

Likely same site as FPocket 28 2.0 Å 9 shared residues 100% of smaller site

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Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #28

0.484

Likely same site as P2Rank 4 2.0 Å 9 shared residues 100% of smaller site

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Surrounding area

Pocket 2 FPocket #2

0.478

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Surrounding area

Pocket 3 FPocket #11

0.356 Unusual size

Likely same site as P2Rank 1 5.5 Å 18 shared residues 82% of smaller site

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Surrounding area

Residue sets

UniProt: Active site:207-207

UniProt: Active site:281-281

UniProt: Binding site:195-195

UniProt: Binding site:200-200

UniProt: Binding site:218-218

UniProt: Binding site:277-277

UniProt: Binding site:279-279

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_A0A0H3H1H0	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_4646	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.

160 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 110 records from similar proteins

Structural ligands 10 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

1OT PDB via homolog 253.2 Da · LogP 1.01 · TPSA 101.4 Open detail RCSB PDB

3MW PDB via homolog Detail RCSB PDB

AHY PDB via homolog Detail RCSB PDB

BES PDB via homolog Detail RCSB PDB

DGZ 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
1OT RCSB PDB	4K3N	Q8IL11	253.2 Da LogP 1.01 TPSA 101.4	✓ Ro5	✓ Clean	`c1cnn(c1)c2ccc(cc2)[C@H](N)P(=O)(O)O`
3MW RCSB PDB	4R7M	Q8IL11	351.4 Da LogP 1.43 TPSA 122.3	✓ Ro5	✓ Clean	`c1cnn(c1)c2ccc(cc2)[C@H](C(=O)NO)NC(=O)c3ccc(cc…`
AHY RCSB PDB	2J9A	P00727	203.3 Da LogP 1.12 TPSA 83.5	✓ Ro5	✓ Clean	`CCCCCCC[C@H]([C@@H](C(=O)O)O)N`
BES RCSB PDB	3H8G	O86436	308.4 Da LogP 0.53 TPSA 112.7	✓ Ro5	✓ Clean	`CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](Cc1ccccc…`
DGZ RCSB PDB	3T8W	Q8IL11	1010.2 Da LogP 2.97 TPSA 270.4	3 viol.	✓ Clean	`C#CCCCC(=O)NCCCCC(C(=O)N)NC(=O)C(Cc1ccc(cc1)C(=…`
PLU RCSB PDB	1LCP	P00727	167.1 Da LogP 0.49 TPSA 83.6	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)P(=O)(O)O`
R5T RCSB PDB	4R6T	Q8IL11	332.4 Da LogP 1.94 TPSA 105.5	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)n2cccn2)C(=O)NO`
R5X RCSB PDB	4R76	Q8IL11	351.4 Da LogP 1.43 TPSA 122.3	✓ Ro5	✓ Clean	`c1cc(cc(c1)N)C(=O)N[C@H](c2ccc(cc2)n3cccn3)C(=O…`
TOD RCSB PDB	4X2T	Q8IL11	338.4 Da LogP 0.46 TPSA 136.0	✓ Ro5	✓ Clean	`CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@@H](c1ccc…`
ZED RCSB PDB	2EWB	P00727	325.5 Da LogP 2.40 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(=O)O)Sc2ccccc2`

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
CHEMBL3359700 ChEMBL	Q8IL11	10.96 ~0.0 nM	351.4 Da LogP 1.43 TPSA 122.3	✓ Ro5	✓ Clean	`Nc1ccc(C(=O)NC(C(=O)NO)c2ccc(-n3cccn3)cc2)cc1`
CHEMBL3359698 ChEMBL	Q8IL11	10.92 ~0.0 nM	354.3 Da LogP 1.99 TPSA 96.3	✓ Ro5	✓ Clean	`O=C(NC(C(=O)NO)c1ccc(-n2cccn2)cc1)c1ccc(F)cc1`
CHEMBL3359699 ChEMBL	Q8IL11	10.85 ~0.0 nM	351.4 Da LogP 1.43 TPSA 122.3	✓ Ro5	✓ Clean	`Nc1cccc(C(=O)NC(C(=O)NO)c2ccc(-n3cccn3)cc2)c1`
CHEMBL3359691 ChEMBL	Q8IL11	10.80 ~0.0 nM	288.3 Da LogP 0.94 TPSA 96.3	✓ Ro5	✓ Clean	`CCC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1`
CHEMBL3359690 ChEMBL	Q8IL11	10.72 ~0.0 nM	274.3 Da LogP 0.55 TPSA 96.3	✓ Ro5	✓ Clean	`CC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1`
CHEMBL3359693 ChEMBL	Q8IL11	10.55 ~0.0 nM	316.4 Da LogP 1.58 TPSA 96.3	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1`
CHEMBL3359688 ChEMBL	Q8IL11	10.52 ~0.0 nM	332.4 Da LogP 1.94 TPSA 105.5	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1`
CHEMBL3359697 ChEMBL	Q8IL11	10.46 ~0.0 nM	354.3 Da LogP 1.99 TPSA 96.3	✓ Ro5	✓ Clean	`O=C(NC(C(=O)NO)c1ccc(-n2cccn2)cc1)c1cccc(F)c1`
CHEMBL3359694 ChEMBL	Q8IL11	10.42 ~0.0 nM	331.4 Da LogP 1.52 TPSA 108.3	✓ Ro5	✓ Clean	`CC(C)(C)NC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1`
CHEMBL3359692 ChEMBL	Q8IL11	10.28 ~0.1 nM	302.3 Da LogP 1.19 TPSA 96.3	✓ Ro5	✓ Clean	`CC(C)C(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1`
CHEMBL3359695 ChEMBL	Q8IL11	9.81 ~0.2 nM	336.4 Da LogP 1.85 TPSA 96.3	✓ Ro5	✓ Clean	`O=C(NC(C(=O)NO)c1ccc(-n2cccn2)cc1)c1ccccc1`
CHEMBL1090914 ChEMBL	P28839	8.34 ~4.6 nM	215.2 Da LogP 1.08 TPSA 83.6	✓ Ro5	✓ Clean	`NC(CCc1ccccc1)P(=O)(O)O`
2X0 ChEMBL	P28839	8.30 ~5.0 nM	215.2 Da LogP 1.08 TPSA 83.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CC[C@H](N)P(=O)(O)O`
CHEMBL2103847 ChEMBL	P28838	8.30 ~5.0 nM	406.5 Da LogP 1.86 TPSA 125.0	✓ Ro5	✓ Clean	`CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1…`
CHEMBL289824 ChEMBL	P28839	8.11 ~7.8 nM	199.2 Da LogP 1.37 TPSA 63.3	✓ Ro5	✓ Clean	`NC(CCc1ccccc1)[PH](=O)O`
CHEMBL88808 ChEMBL	Q8IL11	8.00 ~10.0 nM	377.4 Da LogP 2.82 TPSA 120.9	✓ Ro5	✓ Clean	`NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccc(O)cc1)C(=O)O`
CHEMBL327844 ChEMBL	Q8IL11	7.89 ~12.9 nM	361.4 Da LogP 3.12 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O`
CHEMBL3355104 ChEMBL	P28839	7.70 ~20.0 nM	391.4 Da LogP 2.61 TPSA 120.9	✓ Ro5	✓ Clean	`NC(CCc1ccc(CO)cc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O`
CHEMBL28650 ChEMBL	P28838	7.52 ~30.2 nM	474.6 Da LogP -0.95 TPSA 208.1	1 viol.	✓ Clean	`CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@H](…`
CHEMBL4209822 ChEMBL	P28839	7.52 ~30.2 nM	338.4 Da LogP 0.46 TPSA 136.0	✓ Ro5	✓ Clean	`CC(C)C[C@H](C(=O)N[C@H](C(=O)O)c1ccccc1)[C@H](O…`
CHEMBL3355106 ChEMBL	P28839	7.41 ~38.9 nM	362.4 Da LogP 2.51 TPSA 113.5	✓ Ro5	✓ Clean	`NC(CCc1ccncc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O`
37B ChEMBL	P28838	7.35 ~44.7 nM	361.4 Da LogP 3.12 TPSA 100.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CC[C@H](N)P(=O)(C[C@@H](Cc2ccccc2)C(=…`
CHEMBL3355105 ChEMBL	P28839	7.30 ~50.1 nM	362.4 Da LogP 2.51 TPSA 113.5	✓ Ro5	✓ Clean	`NC(CCc1cccnc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O`
CHEMBL88476 ChEMBL	P28838	7.22 ~60.3 nM	115.2 Da LogP 0.56 TPSA 43.1	✓ Ro5	✓ Clean	`CC(C)CC(N)C=O`
CHEMBL2153736 ChEMBL	P28838	7.19 ~64.6 nM	279.3 Da LogP 2.33 TPSA 100.6	✓ Ro5	✓ Clean	`CC(C)CC(CP(=O)(O)[C@@H](N)CC(C)C)C(=O)O`
CHEMBL328319 ChEMBL	P28838	7.19 ~64.6 nM	279.3 Da LogP 2.33 TPSA 100.6	✓ Ro5	✓ Clean	`CC(C)CC(CP(=O)(O)C(N)CC(C)C)C(=O)O`
CHEMBL327182 ChEMBL	P28838	7.13 ~74.1 nM	327.4 Da LogP 2.92 TPSA 100.6	✓ Ro5	✓ Clean	`CC(C)CC(CP(=O)(O)C(N)CCc1ccccc1)C(=O)O`
CHEMBL3355110 ChEMBL	P28839	7.13 ~74.1 nM	391.4 Da LogP 1.97 TPSA 139.5	✓ Ro5	✓ Clean	`NCc1ccc(CC(CP(=O)(O)C(N)CCc2cccnc2)C(=O)O)cc1`
CHEMBL284501 ChEMBL	P28838	7.12 ~75.9 nM	199.2 Da LogP 0.66 TPSA 69.4	✓ Ro5	✓ Clean	`COC(=O)/C=C\C(=O)[C@@H](N)CC(C)C`
CHEMBL3359689 ChEMBL	Q8IL11	7.07 ~85.1 nM	268.7 Da LogP 0.80 TPSA 93.2	✓ Ro5	✓ Clean	`Cl.NC(C(=O)NO)c1ccc(-n2cccn2)cc1`
CHEMBL4206158 ChEMBL	P28839	7.00 ~100.0 nM	406.5 Da LogP 1.86 TPSA 125.0	✓ Ro5	✓ Clean	`CC(C)C[C@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)…`
CHEMBL3355111 ChEMBL	P28839	6.97 ~107.2 nM	391.4 Da LogP 1.97 TPSA 139.5	✓ Ro5	✓ Clean	`NCc1cccc(CC(CP(=O)(O)C(N)CCc2ccncc2)C(=O)O)c1`
CHEMBL1689155 ChEMBL	P28838	6.92 ~120.2 nM	274.4 Da LogP 0.34 TPSA 112.6	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC(C)C)C(=O)O`
CHEMBL3355109 ChEMBL	P28839	6.86 ~138.0 nM	390.4 Da LogP 2.58 TPSA 126.6	✓ Ro5	✓ Clean	`NCc1ccc(CC(CP(=O)(O)C(N)CCc2ccccc2)C(=O)O)cc1`
CHEMBL3355103 ChEMBL	P28839	6.80 ~158.5 nM	377.4 Da LogP 2.82 TPSA 120.9	✓ Ro5	✓ Clean	`NC(CCc1ccc(O)cc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O`
CHEMBL79092 ChEMBL	P28838	6.75 ~177.8 nM	477.6 Da LogP -1.20 TPSA 159.1	✓ Ro5	✓ Clean	`C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)…`
CHEMBL3355108 ChEMBL	P28839	6.71 ~195.0 nM	390.4 Da LogP 2.58 TPSA 126.6	✓ Ro5	✓ Clean	`NCc1cccc(CC(CP(=O)(O)C(N)CCc2ccccc2)C(=O)O)c1`
CHEMBL1673064 ChEMBL	P28839	6.68 ~208.9 nM	221.2 Da LogP 1.81 TPSA 83.6	✓ Ro5	✓ Clean	`NC(CCC1CCCCC1)P(=O)(O)O`
CHEMBL3355100 ChEMBL	P28839	6.67 ~213.8 nM	389.4 Da LogP 3.73 TPSA 100.6	✓ Ro5	✓ Clean	`Cc1cc(C)cc(CCC(N)P(=O)(O)CC(Cc2ccccc2)C(=O)O)c1`
CHEMBL3355101 ChEMBL	P28839	6.67 ~213.8 nM	406.4 Da LogP 3.03 TPSA 143.8	✓ Ro5	✓ Clean	`NC(CCc1ccc([N+](=O)[O-])cc1)P(=O)(O)CC(Cc1ccccc…`
2WW ChEMBL	P28839	6.66 ~218.8 nM	167.1 Da LogP 0.49 TPSA 83.6	✓ Ro5	✓ Clean	`CC(C)C[C@@H](N)P(=O)(O)O`
CHEMBL1093530 ChEMBL	P28838	6.64 ~229.1 nM	243.2 Da LogP 2.58 TPSA 72.6	✓ Ro5	✓ Clean	`CC(C)CC(N)P(=O)(O)Oc1ccccc1`
CHEMBL89318 ChEMBL	P28838	6.64 ~229.1 nM	167.1 Da LogP 0.49 TPSA 83.6	✓ Ro5	✓ Clean	`CC(C)CC(N)P(=O)(O)O`
CHEMBL252204 ChEMBL	P28838	6.57 ~269.2 nM	361.4 Da LogP 3.12 TPSA 100.6	✓ Ro5	✓ Clean	`N[C@@H](CCc1ccccc1)P(=O)(O)C[C@H](Cc1ccccc1)C(=…`
CHEMBL78505 ChEMBL	P28838	6.54 ~288.4 nM	633.8 Da LogP -2.19 TPSA 217.3	2 viol.	✓ Clean	`C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@…`
CHEMBL311875 ChEMBL	P28838	6.52 ~302.0 nM	459.5 Da LogP -1.11 TPSA 159.1	✓ Ro5	✓ Clean	`C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)…`
CHEMBL68979 ChEMBL	P28838	6.48 ~331.1 nM	438.5 Da LogP 2.38 TPSA 133.2	✓ Ro5	✓ Clean	`CC(C)C[C@H](/N=C(\S)[C@@H](O)[C@H](N)Cc1ccccc1)…`
CHEMBL88179 ChEMBL	P28838	6.48 ~331.1 nM	223.2 Da LogP 1.06 TPSA 100.6	✓ Ro5	✓ Clean	`CC(C)CC(N)P(=O)(O)CCC(=O)O`
CHEMBL1090913 ChEMBL	P28838	6.38 ~416.9 nM	201.2 Da LogP 0.69 TPSA 83.6	✓ Ro5	✓ Clean	`NC(Cc1ccccc1)P(=O)(O)O`
CHEMBL1093247 ChEMBL	P28838	6.38 ~416.9 nM	277.3 Da LogP 2.78 TPSA 72.6	✓ Ro5	✓ Clean	`NC(Cc1ccccc1)P(=O)(O)Oc1ccccc1`
PPH ChEMBL	P28838	6.38 ~416.9 nM	201.2 Da LogP 0.69 TPSA 83.6	✓ Ro5	✓ Clean	`c1ccc(cc1)C[C@H](N)P(=O)(O)O`
CHEMBL3359686 ChEMBL	Q8IL11	6.33 ~467.7 nM	317.3 Da LogP 2.52 TPSA 93.5	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(-n2cccn2)cc1`
CHEMBL38475 ChEMBL	P28838	6.33 ~467.7 nM	209.2 Da LogP 1.81 TPSA 83.6	✓ Ro5	✓ Clean	`CCCCCCCC(N)P(=O)(O)O`
CHEMBL134319 ChEMBL	P28838	6.30 ~501.2 nM	264.4 Da LogP 1.08 TPSA 75.3	✓ Ro5	✓ Clean	`CC(C)CCNC(=O)[C@H](O)[C@@H](N)Cc1ccccc1`
CHEMBL309130 ChEMBL	P28838	6.29 ~512.9 nM	264.4 Da LogP 1.08 TPSA 75.3	✓ Ro5	✓ Clean	`CC(C)CCNC(=O)[C@@H](O)[C@H](N)Cc1ccccc1`
CHEMBL305198 ChEMBL	P28838	6.26 ~549.5 nM	324.4 Da LogP 1.47 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](S)[C@H](N)Cc1ccccc1)C(…`
CHEMBL3355102 ChEMBL	P28839	6.23 ~588.8 nM	377.4 Da LogP 2.82 TPSA 120.9	✓ Ro5	✓ Clean	`NC(CCc1cccc(O)c1)P(=O)(O)CC(Cc1ccccc1)C(=O)O`
CHEMBL3143143 ChEMBL	P28838	6.05 ~891.3 nM	428.6 Da LogP 1.16 TPSA 133.6	✓ Ro5	✓ Clean	`CC(C)CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](O)…`
BEY ChEMBL	P28838	6.00 ~1.0 µM	361.4 Da LogP 3.12 TPSA 100.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CC[C@@H](N)[P@@](=O)(C[C@@H](Cc2ccccc…`
CHEMBL1204264 ChEMBL	P28838	6.00 ~1.0 µM	360.9 Da LogP 1.89 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](S)[C@H](N)Cc1ccccc1)C(…`
CHEMBL40508 ChEMBL	P28838	6.00 ~1.0 µM	181.2 Da LogP 1.03 TPSA 83.6	✓ Ro5	✓ Clean	`CCCCCC(N)P(=O)(O)O`
A4Z ChEMBL	Q8IL11	—	223.3 Da LogP 1.91 TPSA 58.6	✓ Ro5	✓ Clean	`CCCCOc1ccc(cc1)CC(=O)NO`
CHEMBL1299222 ChEMBL	Q8IL11	—	312.4 Da LogP 0.86 TPSA 114.2	✓ Ro5	✓ Clean	`Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)NN`
CHEMBL1326175 ChEMBL	Q8IL11	—	481.6 Da LogP 4.80 TPSA 110.6	✓ Ro5	✓ Clean	`COc1cc(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)c(C(=O)…`
CHEMBL1342344 ChEMBL	Q8IL11	—	426.5 Da LogP 4.24 TPSA 97.8	✓ Ro5	✓ Clean	`CCc1cc2ccccc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O`
CHEMBL1361530 ChEMBL	Q8IL11	—	470.5 Da LogP 3.97 TPSA 116.2	✓ Ro5	✓ Clean	`CCc1cc2cc3c(cc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)…`
CHEMBL1367885 ChEMBL	Q8IL11	—	358.4 Da LogP 4.25 TPSA 100.9	✓ Ro5	✓ Clean	`C/C(=C\c1ccco1)C1C(C#N)=C(N)Oc2[nH]nc(-c3ccc(C)…`
CHEMBL1370991 ChEMBL	Q8IL11	—	333.4 Da LogP 2.74 TPSA 94.5	✓ Ro5	✓ Clean	`N#Cc1c(NC(=O)CSc2nc[nH]n2)sc2c1CCCCC2`
CHEMBL1374083 ChEMBL	Q8IL11	—	188.2 Da LogP 2.40 TPSA 48.9	✓ Ro5	✓ Clean	`Cc1ccc(-c2cc(O)[nH]n2)c(C)c1`
CHEMBL1384526 ChEMBL	Q8IL11	—	253.4 Da LogP 2.97 TPSA 47.0	✓ Ro5	✓ Clean	`CCOc1ccc(Nc2nnc(S)s2)cc1`
CHEMBL1392396 ChEMBL	Q8IL11	—	466.5 Da LogP 3.11 TPSA 96.7	✓ Ro5	✓ Clean	`C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C1COc2cccc…`
CHEMBL1400008 ChEMBL	Q8IL11	—	353.8 Da LogP 2.34 TPSA 83.3	✓ Ro5	✓ Clean	`COc1ccc(OC)c(S(=O)(=O)n2nnc3cc(Cl)ccc32)c1`
CHEMBL1412158 ChEMBL	Q8IL11	—	456.5 Da LogP 4.25 TPSA 107.0	✓ Ro5	✓ Clean	`CCc1cc2cc(OC)ccc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=…`
CHEMBL1421228 ChEMBL	Q8IL11	—	329.4 Da LogP 2.47 TPSA 78.5	✓ Ro5	Alert	`N#C/C(=C/c1ccc(N2CCOCC2)o1)C(=O)NC1CCCCC1`
CHEMBL1422754 ChEMBL	Q8IL11	—	282.3 Da LogP 2.27 TPSA 59.7	✓ Ro5	Alert	`CC1=NN(CCC#N)C(=O)/C1=C/c1ccc(N(C)C)cc1`
CHEMBL1424612 ChEMBL	Q8IL11	—	338.5 Da LogP 3.57 TPSA 58.1	✓ Ro5	✓ Clean	`Cc1cc(C)cc(NC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)c1`
CHEMBL1433233 ChEMBL	Q8IL11	—	349.2 Da LogP 3.72 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1`
CHEMBL1438342 ChEMBL	Q8IL11	—	483.0 Da LogP 3.99 TPSA 78.7	✓ Ro5	✓ Clean	`O=C(O)CC12C[C@H]3C[C@@H](C1)CC(n1ncc(N4CCN(c5cc…`
CHEMBL1444370 ChEMBL	Q8IL11	—	358.5 Da LogP 3.88 TPSA 90.2	✓ Ro5	Alert	`N#Cc1c(NC(=O)C2CC=CCC2C(=O)O)sc2c1CCCCCC2`
CHEMBL1462218 ChEMBL	Q8IL11	—	440.5 Da LogP 4.61 TPSA 97.8	✓ Ro5	✓ Clean	`COc1cc(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C)c(C(=O)O)c…`
CHEMBL1463795 ChEMBL	Q8IL11	—	294.4 Da LogP 2.59 TPSA 54.1	✓ Ro5	✓ Clean	`CN1CCN(C2=CC3=CC(=C(C#N)C#N)CCC3CC2)CC1`
CHEMBL1464552 ChEMBL	Q8IL11	—	432.5 Da LogP 2.66 TPSA 116.3	✓ Ro5	✓ Clean	`O=C(CSc1nnc(Nc2ccccc2)s1)NN1C(=O)NC2(CCCCC2)C1=O`
CHEMBL1481220 ChEMBL	Q8IL11	—	424.5 Da LogP 3.15 TPSA 94.4	✓ Ro5	Alert	`CCN(CC)c1ccc(NC(=O)Cn2nnc(-c3cccc(OC)c3OC)n2)c(…`
CHEMBL1490352 ChEMBL	Q8IL11	—	305.3 Da LogP 0.79 TPSA 87.7	✓ Ro5	Alert	`COCCNC(=O)/C(C#N)=C/c1ccc(N2CCOCC2)o1`
CHEMBL1490445 ChEMBL	Q8IL11	—	502.6 Da LogP 3.68 TPSA 140.0	1 viol.	✓ Clean	`CCc1nnc(NC(=O)CSc2nnc(-c3ccc(NS(=O)(=O)c4ccccc4…`
CHEMBL1492010 ChEMBL	Q8IL11	—	194.6 Da LogP 2.44 TPSA 48.9	✓ Ro5	✓ Clean	`Oc1cc(-c2ccc(Cl)cc2)[nH]n1`
CHEMBL1492585 ChEMBL	Q8IL11	—	430.3 Da LogP 1.39 TPSA 7.1	✓ Ro5	Alert	`CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21.[I-]`
CHEMBL1499872 ChEMBL	Q8IL11	—	440.5 Da LogP 2.46 TPSA 96.7	✓ Ro5	✓ Clean	`Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C1COc2ccccc2O1`
CHEMBL1506414 ChEMBL	Q8IL11	—	440.5 Da LogP 4.55 TPSA 97.8	✓ Ro5	✓ Clean	`CCc1cc2ccc(C)cc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O…`
CHEMBL1510425 ChEMBL	Q8IL11	—	524.0 Da LogP 4.80 TPSA 84.9	1 viol.	✓ Clean	`COc1ccc(OC)c(NC(=O)C2C(C(=O)O)C3(Cl)C(Cl)=C(Cl)…`
CHEMBL1517055 ChEMBL	Q8IL11	—	385.4 Da LogP 3.10 TPSA 80.6	✓ Ro5	✓ Clean	`CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3C)C2=O)cc1`
CHEMBL1535307 ChEMBL	Q8IL11	—	364.9 Da LogP 3.67 TPSA 90.2	✓ Ro5	Alert	`N#Cc1c(NC(=O)C2CC(Cl)=CCC2C(=O)O)sc2c1CCCC2`
CHEMBL1538427 ChEMBL	Q8IL11	—	447.4 Da LogP 3.60 TPSA 108.7	✓ Ro5	Alert	`Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n…`
CHEMBL1538544 ChEMBL	Q8IL11	—	313.7 Da LogP 4.50 TPSA 63.3	✓ Ro5	✓ Clean	`O=C(O)C/C(=C\c1ccc(Cl)cc1)c1nc2ccccc2o1`
CHEMBL1558568 ChEMBL	Q8IL11	—	378.9 Da LogP 3.92 TPSA 90.2	✓ Ro5	Alert	`CC1CCc2sc(NC(=O)C3CC(Cl)=CCC3C(=O)O)c(C#N)c2C1`
CHEMBL1568805 ChEMBL	Q8IL11	—	192.2 Da LogP 1.51 TPSA 70.7	✓ Ro5	Alert	`Cc1cc(=O)c2c(O)c(O)ccc2o1`
CHEMBL1572038 ChEMBL	Q8IL11	—	378.9 Da LogP 4.06 TPSA 90.2	✓ Ro5	Alert	`N#Cc1c(NC(=O)C2CC(Cl)=CCC2C(=O)O)sc2c1CCCCC2`
CHEMBL1587393 ChEMBL	Q8IL11	—	358.5 Da LogP 3.74 TPSA 90.2	✓ Ro5	Alert	`CCC1CCc2c(sc(NC(=O)C3CC=CCC3C(=O)O)c2C#N)C1`
CHEMBL1596275 ChEMBL	Q8IL11	—	413.5 Da LogP 4.42 TPSA 92.7	✓ Ro5	Alert	`COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)C1CC=CCC1C(=…`
S16 ChEMBL	Q8IL11	—	290.7 Da LogP 3.68 TPSA 78.4	✓ Ro5	✓ Clean	`c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Cl)C(=O)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
ZINC100301955 ZINC	1.000	251.3 Da LogP 2.98 TPSA 83.6	✓ Ro5	✓ Clean	`CCCCCCCCCC[C@H](N)P(=O)(O)O`
ZINC100508144 ZINC	1.000	332.4 Da LogP 1.35 TPSA 94.3	✓ Ro5	✓ Clean	`N#Cc1c(/N=C/C2C(=O)NC(=S)NC2=O)sc2c1CCCC2`
ZINC1006114 ZINC	1.000	385.4 Da LogP 3.10 TPSA 80.6	✓ Ro5	✓ Clean	`CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3C)C2=O)cc1`
ZINC1065425 ZINC	1.000	353.8 Da LogP 2.34 TPSA 83.3	✓ Ro5	✓ Clean	`COc1ccc(OC)c(S(=O)(=O)n2nnc3cc(Cl)ccc32)c1`
ZINC11592554 ZINC	1.000	308.4 Da LogP 0.53 TPSA 112.6	✓ Ro5	✓ Clean	`CC(C)C[C@@H](NC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1)…`
ZINC11592555 ZINC	1.000	308.4 Da LogP 0.53 TPSA 112.6	✓ Ro5	✓ Clean	`CC(C)C[C@@H](NC(=O)[C@H](O)[C@@H](N)Cc1ccccc1)C…`
ZINC11592556 ZINC	1.000	308.4 Da LogP 0.53 TPSA 112.6	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@H](O)[C@@H](N)Cc1ccccc1)C(…`
ZINC11616937 ZINC	1.000	325.5 Da LogP 2.40 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@@H]1C(=…`
ZINC11616938 ZINC	1.000	325.5 Da LogP 2.40 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@@H]1C(=O…`
ZINC11616939 ZINC	1.000	325.5 Da LogP 2.40 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@@H](CS)C(=O)N1C[C@H](Sc2ccccc2)C[C@@H]1C(=O…`
ZINC1532730 ZINC	1.000	308.4 Da LogP 0.53 TPSA 112.6	✓ Ro5	✓ Clean	`CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C…`
ZINC1542895 ZINC	1.000	308.4 Da LogP 0.53 TPSA 112.6	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(…`
ZINC1558987 ZINC	1.000	308.4 Da LogP 0.53 TPSA 112.6	✓ Ro5	✓ Clean	`CC(C)C[C@@H](NC(=O)[C@H](O)[C@H](N)Cc1ccccc1)C(…`
ZINC1720868 ZINC	1.000	251.3 Da LogP 2.98 TPSA 83.6	✓ Ro5	✓ Clean	`CCCCCCCCCC[C@@H](N)P(=O)(O)O`
ZINC217511932 ZINC	1.000	483.0 Da LogP 3.99 TPSA 78.7	✓ Ro5	✓ Clean	`O=C(O)C[C@@]12C[C@@H]3C[C@@H](C[C@@](n4ncc(N5CC…`
ZINC2209164 ZINC	1.000	447.4 Da LogP 3.60 TPSA 108.7	✓ Ro5	Alert	`Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n…`
ZINC239128711 ZINC	1.000	358.5 Da LogP 3.74 TPSA 90.2	✓ Ro5	Alert	`CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O…`
ZINC239128712 ZINC	1.000	358.5 Da LogP 3.74 TPSA 90.2	✓ Ro5	Alert	`CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)…`
ZINC245231271 ZINC	1.000	378.9 Da LogP 3.92 TPSA 90.2	✓ Ro5	Alert	`C[C@@H]1CCc2sc(NC(=O)[C@@H]3CC(Cl)=CC[C@H]3C(=O…`
ZINC245231272 ZINC	1.000	378.9 Da LogP 3.92 TPSA 90.2	✓ Ro5	Alert	`C[C@@H]1CCc2sc(NC(=O)[C@H]3CC(Cl)=CC[C@H]3C(=O)…`
ZINC245231541 ZINC	1.000	483.0 Da LogP 3.99 TPSA 78.7	✓ Ro5	✓ Clean	`O=C(O)C[C@@]12C[C@@H]3C[C@H](C1)C[C@@](n1ncc(N4…`
ZINC2545165 ZINC	1.000	308.4 Da LogP 0.53 TPSA 112.6	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@H](O)[C@H](N)Cc1ccccc1)C(=…`
ZINC27996533 ZINC	1.000	325.5 Da LogP 2.40 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O…`
ZINC33409669 ZINC	1.000	282.3 Da LogP 2.27 TPSA 59.7	✓ Ro5	Alert	`CC1=NN(CCC#N)C(=O)/C1=C/c1ccc(N(C)C)cc1`
ZINC3447463 ZINC	1.000	432.5 Da LogP 2.66 TPSA 116.3	✓ Ro5	✓ Clean	`O=C(CSc1nnc(Nc2ccccc2)s1)NN1C(=O)NC2(CCCCC2)C1=O`
ZINC3477848 ZINC	1.000	440.5 Da LogP 2.46 TPSA 96.7	✓ Ro5	✓ Clean	`Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1[C@H]1COc2ccc…`
ZINC3477851 ZINC	1.000	440.5 Da LogP 2.46 TPSA 96.7	✓ Ro5	✓ Clean	`Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1[C@@H]1COc2cc…`
ZINC3780852 ZINC	1.000	325.5 Da LogP 2.40 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O`
ZINC3864130 ZINC	1.000	413.5 Da LogP 4.42 TPSA 92.7	✓ Ro5	Alert	`COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)[C@H]1CC=CC[…`
ZINC3864131 ZINC	1.000	413.5 Da LogP 4.42 TPSA 92.7	✓ Ro5	Alert	`COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)[C@@H]1CC=CC…`
ZINC3864132 ZINC	1.000	413.5 Da LogP 4.42 TPSA 92.7	✓ Ro5	Alert	`COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)[C@H]1CC=CC[…`
ZINC3864133 ZINC	1.000	413.5 Da LogP 4.42 TPSA 92.7	✓ Ro5	Alert	`COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)[C@@H]1CC=CC…`
ZINC3871797 ZINC	1.000	223.3 Da LogP 1.91 TPSA 58.6	✓ Ro5	✓ Clean	`CCCCOc1ccc(CC(=O)NO)cc1`
ZINC3872446 ZINC	1.000	302.2 Da LogP 1.31 TPSA 141.3	✓ Ro5	Alert	`O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23`
ZINC395863 ZINC	1.000	290.7 Da LogP 3.68 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)cc1)Nc1cccc(C(=O)O)c1`
ZINC4181104 ZINC	1.000	378.9 Da LogP 3.92 TPSA 90.2	✓ Ro5	Alert	`C[C@@H]1CCc2sc(NC(=O)[C@@H]3CC(Cl)=CC[C@@H]3C(=…`
ZINC4181108 ZINC	1.000	378.9 Da LogP 3.92 TPSA 90.2	✓ Ro5	Alert	`C[C@@H]1CCc2sc(NC(=O)[C@H]3CC(Cl)=CC[C@@H]3C(=O…`
ZINC4611768 ZINC	1.000	358.5 Da LogP 3.74 TPSA 90.2	✓ Ro5	Alert	`CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O…`
ZINC4611771 ZINC	1.000	358.5 Da LogP 3.74 TPSA 90.2	✓ Ro5	Alert	`CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)…`
ZINC4658922 ZINC	1.000	385.4 Da LogP 3.10 TPSA 80.6	✓ Ro5	✓ Clean	`CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3C)C2=O)cc1`
ZINC4930 ZINC	1.000	325.5 Da LogP 2.40 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@H](CS)C(=O)N1C[C@H](Sc2ccccc2)C[C@@H]1C(=O)O`
ZINC5061692 ZINC	1.000	282.3 Da LogP 2.27 TPSA 59.7	✓ Ro5	Alert	`CC1=NN(CCC#N)C(=O)/C1=C\c1ccc(N(C)C)cc1`
ZINC6729571 ZINC	1.000	349.2 Da LogP 3.72 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1`
ZINC6797604 ZINC	1.000	402.4 Da LogP 2.56 TPSA 147.4	✓ Ro5	✓ Clean	`Cc1ccc(-c2ccc(/C=N/NC3=NC(=O)[C@H](CC(=O)O)S3)o…`
ZINC7996813 ZINC	1.000	308.4 Da LogP 0.53 TPSA 112.6	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1)C…`
ZINC8453912 ZINC	1.000	484.1 Da LogP 4.93 TPSA 80.2	✓ Ro5	✓ Clean	`C=CCOc1c(OC)cc(/C=N\Nc2cccc(C(=O)O)c2)c(Br)c1Br`
ZINC8687043 ZINC	1.000	483.0 Da LogP 3.99 TPSA 78.7	✓ Ro5	✓ Clean	`O=C(O)CC12C[C@@H]3C[C@H](C1)CC(n1ncc(N4CCN(c5cc…`
ZINC4272045 ZINC	0.974	303.4 Da LogP 4.38 TPSA 7.1	✓ Ro5	Alert	`CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21`
ZINC13148152 ZINC	0.865	443.5 Da LogP 3.77 TPSA 108.7	✓ Ro5	Alert	`Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(=O)…`
ZINC4047883 ZINC	0.865	443.5 Da LogP 3.77 TPSA 108.7	✓ Ro5	Alert	`Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4ccc(C(=O)…`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.

Cross-references

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

Sequence

UniProt A0A0H3H1H0

Chemistry