Protein target profile

VK055_3786

peptide deformylase

Genome: KpATCC43816 Gene: def AIK82341.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism 1 reaction UniProt A0A0H3H3U3

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Length 164

Pocket druggability 0.03

Metabolic reactions 1

Chokepoint No

Direct ligand evidence 0 162 total records

Functional annotation 0 EC 1 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

No isoenzyme backup detected Imported GPR rules do not show an alternative enzyme for the catalyzed reaction set. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Second pocket predictor agrees P2Rank predicted binding-site probability 0.60. Structure available AlphaFold DB model + ColabFold model Review the complete evidence below

Risks to review

Human similarity Top human hit identity: 32.298%. Microbiome similarity 277 of 4744 screened genomes (5.8%) have a significant similarity hit. Weak predicted binding pocket FPocket selected-pocket score 0.03.

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 (%): 32.298 Lower values reduce human off-target concern.
Human E-value: 3.64e-16
Gut microbiome similarity: 5.8% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 93.293 Higher values support similarity to known essential genes.
DEG E-value: 1.45e-110 Smaller values mean stronger essential-gene similarity.

Localization

Localization: Cytoplasmic

Structure confidence

ColabFold pLDDT: 97.06 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 0.03

Structure A0A0H3H3U3

Pocket Pocket 1

P2Rank 0.602

Structure A0A0H3H3U3

Pocket Pocket 1

ColabFold model

FPocket 0.259 · Pocket 1

P2Rank 0.679 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 277 / 4744 genomes with a hit

Prevalence 5.8%

Cross-references

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

Metabolic context

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

Explore metabolic network

Relative network centrality 0.0% more central than 0.0% of genes in this genome

Chokepoint Not a chokepoint

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MLHIPDERLRKVAEPVKEVNAEIQRIVDDMFDTMYAEEGIGLAATQVDIHQRIIVIDVSENREEQLVLINPEMLEKEGETGIEEGCLSIPEQRALVPRAEKVKIRALDRDGKPFELEADGLLAICIQHEMDHLVGKLFIDYLSPLKQQRIRQKVEKLDRLRSRA

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0042586 Catalysis of the reaction: formyl-L-methionyl peptide + H2O = formate + methionyl peptide.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

25 records

Show feature table

Start	End	DB	Term	Name
2	159	PANTHER	PTHR10458	PEPTIDE DEFORMYLASE
2	159	InterPro	IPR023635	Peptide deformylase
1	155	NCBIfam	TIGR00079	peptide deformylase
1	155	InterPro	IPR023635	Peptide deformylase
1	163	FunFam	G3DSA:3.90.45.10:FF:000001	Peptide deformylase
2	159	SUPERFAMILY	SSF56420	Peptide deformylase
2	159	InterPro	IPR036821	Peptide deformylase superfamily
96	114	PRINTS	PR01576	Peptide deformylase signature
96	114	InterPro	IPR023635	Peptide deformylase
28	57	PRINTS	PR01576	Peptide deformylase signature
28	57	InterPro	IPR023635	Peptide deformylase
84	95	PRINTS	PR01576	Peptide deformylase signature
84	95	InterPro	IPR023635	Peptide deformylase
115	144	PRINTS	PR01576	Peptide deformylase signature
115	144	InterPro	IPR023635	Peptide deformylase
1	163	PIRSF	PIRSF004749	Pep_def
1	163	InterPro	IPR023635	Peptide deformylase
1	164	Gene3D	G3DSA:3.90.45.10	Peptide deformylase
1	164	InterPro	IPR036821	Peptide deformylase superfamily
1	138	CDD	cd00487	Pep_deformylase
1	138	InterPro	IPR023635	Peptide deformylase
2	147	Pfam	PF01327	Polypeptide deformylase
2	147	InterPro	IPR023635	Peptide deformylase
1	157	Hamap	MF_00163	Peptide deformylase [def].
1	157	InterPro	IPR023635	Peptide deformylase

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

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

Site 1 P2Rank #1

0.602

Show in viewer

Surrounding area

Site 2 P2Rank #2

0.016

Show in viewer

Surrounding area

Residue sets

UniProt: Active site:134-134

UniProt: Binding site:133-133

UniProt: Binding site:137-137

UniProt: Binding site:91-91

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_A0A0H3H3U3	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_3786	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.

162 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 112 records from similar proteins

Structural ligands 12 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

2BB PDB via homolog 345.4 Da · LogP 0.13 · TPSA 119.0 Open detail RCSB PDB

BB1 PDB via homolog Detail RCSB PDB

BB2 PDB via homolog Detail RCSB PDB

GNR PDB via homolog Detail RCSB PDB

H2S 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
2BB RCSB PDB	3K6L	P0A6K3	345.4 Da LogP 0.13 TPSA 119.0	✓ Ro5	✓ Clean	`CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@H](C(=O)N…`
BB1 RCSB PDB	1G27	P0A6K3	329.4 Da LogP 1.26 TPSA 90.0	✓ Ro5	✓ Clean	`CCCC[C@H](CN(C=O)O)C(=O)N[C@H](C(=O)N(C)C)C(C)(…`
BB2 RCSB PDB	1G2A	P0A6K3	385.5 Da LogP 1.20 TPSA 119.0	✓ Ro5	✓ Clean	`CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1C…`
GNR RCSB PDB	1S17	Q9I7A8	238.3 Da LogP 0.99 TPSA 78.4	✓ Ro5	✓ Clean	`c1ccc2c(c1)NC(=O)[C@H](S2)CC(=O)NO`
H2S RCSB PDB	4AL2	P0A6K3	34.1 Da LogP 0.11 TPSA 0.0	✓ Ro5	✓ Clean	`S`
K1U RCSB PDB	6JEU	B0VNL8	342.4 Da LogP 3.46 TPSA 71.4	✓ Ro5	✓ Clean	`c1ccc(cc1)C[C@H](CC(=O)O)C(=O)SCC(=O)c2ccccc2`
K2U RCSB PDB	6JEV	B0VNL8	316.4 Da LogP 3.57 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(cc1)C[C@H](CC(=O)O)[C@H](O)SCc2ccccc2`
K3U RCSB PDB	6JEW	B0VNL8	366.4 Da LogP 4.94 TPSA 34.1	✓ Ro5	✓ Clean	`c1ccc(cc1)C[C@H](CC(F)(F)F)C(=O)SCC(=O)c2ccccc2`
LHY RCSB PDB	6JEX	B0VNL8	224.2 Da LogP 0.37 TPSA 98.7	✓ Ro5	✓ Clean	`c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)NO`
MHA RCSB PDB	1IX1	Q9I7A8	190.2 Da LogP -2.06 TPSA 120.9	✓ Ro5	✓ Clean	`C(C(=O)N)N(CC(=O)O)CC(=O)O`
MLN RCSB PDB	1BSJ	P0A6K3	445.4 Da LogP 2.73 TPSA 168.1	✓ Ro5	✓ Clean	`CCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(cc1)…`
SB7 RCSB PDB	2AI8	P0A6K3	181.2 Da LogP 1.26 TPSA 43.7	✓ Ro5	✓ Clean	`c1ccc(cc1)CCCN(CO)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
CHEMBL365416 ChEMBL	Q9JN24	9.66 ~0.2 nM	397.6 Da LogP 3.01 TPSA 98.7	✓ Ro5	✓ Clean	`CC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCC…`
CHEMBL364836 ChEMBL	Q9JN24	9.64 ~0.2 nM	383.5 Da LogP 2.62 TPSA 98.7	✓ Ro5	✓ Clean	`CC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCC…`
CHEMBL441502 ChEMBL	Q9JN24	9.48 ~0.3 nM	369.5 Da LogP 2.23 TPSA 98.7	✓ Ro5	✓ Clean	`CC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCN…`
CHEMBL156257 ChEMBL	Q9JN24	9.30 ~0.5 nM	509.6 Da LogP 3.56 TPSA 99.2	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL156414 ChEMBL	Q9JN24	9.22 ~0.6 nM	491.6 Da LogP 3.42 TPSA 99.2	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL421252 ChEMBL	Q9JN24	9.17 ~0.7 nM	369.5 Da LogP 2.23 TPSA 98.7	✓ Ro5	✓ Clean	`CC(C)(C)[C@@H]1NC(=O)C(CN(O)C=O)CCCCCCCCCNC1=O`
CHEMBL156033 ChEMBL	Q9JN24	9.00 ~1.0 nM	392.5 Da LogP 3.06 TPSA 95.9	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(OC)cc…`
CHEMBL156163 ChEMBL	Q9JN24	9.00 ~1.0 nM	534.7 Da LogP 2.70 TPSA 113.4	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL158092 ChEMBL	Q9JN24	9.00 ~1.0 nM	523.6 Da LogP 3.68 TPSA 110.2	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL156187 ChEMBL	Q9JN24	8.70 ~2.0 nM	516.7 Da LogP 2.56 TPSA 113.4	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL156547 ChEMBL	Q9JN24	8.70 ~2.0 nM	404.5 Da LogP 3.15 TPSA 106.9	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL157738 ChEMBL	Q9JN24	8.70 ~2.0 nM	487.6 Da LogP 3.41 TPSA 110.2	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL160164 ChEMBL	Q9JN24	8.70 ~2.0 nM	505.6 Da LogP 3.54 TPSA 110.2	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL345440 ChEMBL	Q9JN24	8.70 ~2.0 nM	552.7 Da LogP 2.84 TPSA 113.4	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL346291 ChEMBL	Q9JN24	8.70 ~2.0 nM	585.8 Da LogP 2.90 TPSA 105.7	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL346581 ChEMBL	Q9JN24	8.70 ~2.0 nM	523.6 Da LogP 3.68 TPSA 110.2	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL347445 ChEMBL	Q9JN24	8.70 ~2.0 nM	605.8 Da LogP 3.94 TPSA 96.4	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL347977 ChEMBL	Q9JN24	8.70 ~2.0 nM	621.8 Da LogP 3.18 TPSA 105.7	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL348314 ChEMBL	Q9JN24	8.70 ~2.0 nM	505.6 Da LogP 3.54 TPSA 110.2	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL348888 ChEMBL	Q9JN24	8.70 ~2.0 nM	473.6 Da LogP 3.28 TPSA 99.2	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL154703 ChEMBL	Q9JN24	8.52 ~3.0 nM	362.5 Da LogP 3.05 TPSA 86.7	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccccc1)C(…`
CHEMBL156201 ChEMBL	Q9JN24	8.52 ~3.0 nM	380.5 Da LogP 3.19 TPSA 86.7	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(F)cc1…`
CHEMBL156427 ChEMBL	Q9JN24	8.52 ~3.0 nM	363.5 Da LogP 2.45 TPSA 99.6	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccccn1)C(…`
CHEMBL157091 ChEMBL	Q9JN24	8.52 ~3.0 nM	418.5 Da LogP 3.45 TPSA 95.9	✓ Ro5	✓ Clean	`COc1ccc(C(=O)[C@@H](NC(=O)[C@H](CC2CCCC2)CN(O)C…`
CHEMBL157797 ChEMBL	Q9JN24	8.52 ~3.0 nM	406.5 Da LogP 3.58 TPSA 86.7	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL188671 ChEMBL	Q9JN24	8.52 ~3.0 nM	384.5 Da LogP 1.31 TPSA 124.8	✓ Ro5	✓ Clean	`NCCCC[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCNC1=O`
CHEMBL409416 ChEMBL	Q9JN24	8.52 ~3.0 nM	569.8 Da LogP 3.66 TPSA 96.4	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL155998 ChEMBL	Q9JN24	8.40 ~4.0 nM	455.6 Da LogP 2.43 TPSA 132.9	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(NS(C)…`
CHEMBL156543 ChEMBL	Q9JN24	8.40 ~4.0 nM	402.5 Da LogP 3.80 TPSA 99.9	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1cc2ccccc2…`
CHEMBL156546 ChEMBL	Q9JN24	8.40 ~4.0 nM	428.5 Da LogP 4.19 TPSA 99.9	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL160493 ChEMBL	Q9JN24	8.30 ~5.0 nM	447.6 Da LogP 2.89 TPSA 99.2	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(N2CCO…`
CHEMBL1643873 ChEMBL	Q9I7A8	8.30 ~5.0 nM	399.5 Da LogP 3.21 TPSA 99.6	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1nccc2ccc…`
CHEMBL1796096 ChEMBL	Q9JN24	8.30 ~5.0 nM	377.4 Da LogP 2.30 TPSA 94.3	✓ Ro5	✓ Clean	`O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)c1ccc…`
CHEMBL347204 ChEMBL	Q9JN24	8.30 ~5.0 nM	352.4 Da LogP 2.65 TPSA 99.9	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccco1)C(C…`
CHEMBL1796098 ChEMBL	Q9JN24	8.22 ~6.0 nM	377.4 Da LogP 2.30 TPSA 94.3	✓ Ro5	✓ Clean	`O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)c1cco…`
CHEMBL330263 ChEMBL	Q9JN24	8.22 ~6.0 nM	375.5 Da LogP 1.75 TPSA 90.0	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CC(C)(C)SC)C(=O…`
CHEMBL350211 ChEMBL	Q9JN24	8.22 ~6.0 nM	603.8 Da LogP 3.04 TPSA 105.7	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL160513 ChEMBL	Q9JN24	8.15 ~7.1 nM	487.6 Da LogP 3.41 TPSA 110.2	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL1796103 ChEMBL	Q9JN24	8.15 ~7.1 nM	418.5 Da LogP 2.72 TPSA 102.4	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N1CCCN1C(=O)[C@H](CC1CCCC1)CN(O…`
CHEMBL422175 ChEMBL	Q9JN24	8.15 ~7.1 nM	387.5 Da LogP 2.93 TPSA 110.5	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(C#N)c…`
CHEMBL84969 ChEMBL	Q9JN24	8.15 ~7.1 nM	329.4 Da LogP 1.26 TPSA 90.0	✓ Ro5	✓ Clean	`CCCCC(CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C`
CHEMBL157712 ChEMBL	Q9JN24	8.10 ~7.9 nM	419.5 Da LogP 3.01 TPSA 115.8	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(NC(C)…`
CHEMBL1643872 ChEMBL	Q9I7A8	8.10 ~7.9 nM	399.5 Da LogP 3.21 TPSA 99.6	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1ccc2cccc…`
CHEMBL1796230 ChEMBL	Q9JN24	8.10 ~7.9 nM	377.4 Da LogP 2.35 TPSA 103.1	✓ Ro5	✓ Clean	`O=C(C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)c1ccco1)…`
CHEMBL346544 ChEMBL	Q9JN24	8.10 ~7.9 nM	377.5 Da LogP 2.64 TPSA 112.7	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(N)cc1…`
CHEMBL347418 ChEMBL	Q9JN24	8.10 ~7.9 nM	378.5 Da LogP 2.76 TPSA 106.9	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(O)cc1…`
CHEMBL157687 ChEMBL	Q9JN24	8.05 ~8.9 nM	587.8 Da LogP 3.80 TPSA 96.4	1 viol.	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL1796080 ChEMBL	Q9JN24	8.05 ~8.9 nM	383.5 Da LogP 2.81 TPSA 90.4	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N1CCCCN1C(=O)[C@H](CC1CCCC1)CN(O)…`
CHEMBL1796228 ChEMBL	Q9JN24	8.05 ~8.9 nM	470.5 Da LogP 4.12 TPSA 93.2	✓ Ro5	✓ Clean	`O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)Nc1cc…`
CHEMBL3706628 ChEMBL	Q9JN24	8.05 ~8.9 nM	417.6 Da LogP 3.15 TPSA 90.0	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCCc2cccc…`
CHEMBL156080 ChEMBL	Q9JN24	8.00 ~10.0 nM	466.6 Da LogP 2.85 TPSA 120.8	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=…`
CHEMBL1643875 ChEMBL	Q9I7A8	8.00 ~10.0 nM	355.5 Da LogP 2.48 TPSA 98.7	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)NC1CCCC1)C…`
CHEMBL1796097 ChEMBL	Q9JN24	8.00 ~10.0 nM	363.4 Da LogP 1.91 TPSA 94.3	✓ Ro5	✓ Clean	`O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)c1ccoc1`
CHEMBL1796101 ChEMBL	Q9JN24	8.00 ~10.0 nM	388.5 Da LogP 2.71 TPSA 93.2	✓ Ro5	✓ Clean	`O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)Nc1ccc…`
CHEMBL1796104 ChEMBL	Q9JN24	8.00 ~10.0 nM	432.5 Da LogP 3.11 TPSA 102.4	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N1CCCCN1C(=O)[C@H](CC1CCCC1)CN(…`
CHEMBL1796105 ChEMBL	Q9JN24	8.00 ~10.0 nM	418.5 Da LogP 2.72 TPSA 102.4	✓ Ro5	✓ Clean	`COc1cccc(NC(=O)N2CCCN2C(=O)[C@H](CC2CCCC2)CN(O)…`
CHEMBL1796225 ChEMBL	Q9JN24	8.00 ~10.0 nM	406.5 Da LogP 2.85 TPSA 93.2	✓ Ro5	✓ Clean	`O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)Nc1ccc…`
CHEMBL1796226 ChEMBL	Q9JN24	8.00 ~10.0 nM	420.5 Da LogP 3.24 TPSA 93.2	✓ Ro5	✓ Clean	`O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)Nc1cc…`
CHEMBL329677 ChEMBL	Q9JN24	8.00 ~10.0 nM	441.6 Da LogP 1.97 TPSA 116.3	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC(C(=O)…`
CHEMBL419878 ChEMBL	Q9JN24	8.00 ~10.0 nM	355.5 Da LogP 1.79 TPSA 90.0	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCCC1)C(C…`
CHEMBL91263 ChEMBL	Q9JN24	8.00 ~10.0 nM	383.5 Da LogP 2.43 TPSA 90.0	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC(C)CC1…`
CHEMBL92954 ChEMBL	Q9JN24	8.00 ~10.0 nM	363.5 Da LogP 1.46 TPSA 90.0	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)…`
CHEMBL94000 ChEMBL	Q9JN24	8.00 ~10.0 nM	411.5 Da LogP 2.00 TPSA 107.0	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC(C(C)=…`
CHEMBL1208984 ChEMBL	Q9I7A8	7.96 ~11.0 nM	419.5 Da LogP 2.36 TPSA 108.0	✓ Ro5	✓ Clean	`COc1ccccc1C(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1)…`
CHEMBL78128 ChEMBL	Q9JN24	7.96 ~11.0 nM	342.4 Da LogP 1.87 TPSA 112.6	✓ Ro5	✓ Clean	`CCCCC(CC(=O)NO)S(=O)(=O)c1ccc(NC(C)=O)cc1`
CHEMBL361449 ChEMBL	Q9JN24	7.92 ~12.0 nM	426.6 Da LogP 1.49 TPSA 127.8	✓ Ro5	✓ Clean	`CC(=O)NCCCC[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCC…`
CHEMBL1208855 ChEMBL	Q9I7A8	7.89 ~12.9 nM	420.5 Da LogP 2.37 TPSA 120.0	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCC1)…`
CHEMBL1208856 ChEMBL	Q9I7A8	7.89 ~12.9 nM	420.5 Da LogP 2.37 TPSA 120.0	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1…`
CHEMBL188894 ChEMBL	Q9JN24	7.86 ~13.8 nM	355.5 Da LogP 1.84 TPSA 98.7	✓ Ro5	✓ Clean	`CC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCNC…`
CHEMBL1208854 ChEMBL	Q9I7A8	7.82 ~15.1 nM	406.5 Da LogP 1.98 TPSA 120.0	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CC1)C…`
CHEMBL1643874 ChEMBL	Q9I7A8	7.80 ~15.8 nM	329.4 Da LogP 1.94 TPSA 98.7	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)NC(C)C)C(C…`
CHEMBL1788203 ChEMBL	Q9JN24	7.80 ~15.8 nM	285.4 Da LogP 1.91 TPSA 83.5	✓ Ro5	✓ Clean	`CCCC[C@H](CC(=O)NO)S(=O)(=O)c1ccccc1`
CHEMBL1208985 ChEMBL	Q9I7A8	7.77 ~17.0 nM	404.5 Da LogP 2.75 TPSA 110.8	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)Nc1ccccc1)C(=O)N(CC(=O)NO)C…`
CHEMBL1208983 ChEMBL	Q9I7A8	7.72 ~19.1 nM	395.5 Da LogP 2.42 TPSA 98.7	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)c1cccs1)C(=O)N(CC(=O)NO)CC1…`
CHEMBL1796089 ChEMBL	Q9JN24	7.70 ~20.0 nM	391.4 Da LogP 2.46 TPSA 81.2	✓ Ro5	✓ Clean	`O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)c1ccc(…`
CHEMBL1796102 ChEMBL	Q9JN24	7.70 ~20.0 nM	402.5 Da LogP 3.10 TPSA 93.2	✓ Ro5	✓ Clean	`O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)Nc1cc…`
CHEMBL1796106 ChEMBL	Q9JN24	7.70 ~20.0 nM	432.5 Da LogP 3.11 TPSA 102.4	✓ Ro5	✓ Clean	`COc1cccc(NC(=O)N2CCCCN2C(=O)[C@H](CC2CCCC2)CN(O…`
CHEMBL1796229 ChEMBL	Q9JN24	7.70 ~20.0 nM	402.5 Da LogP 3.15 TPSA 102.0	✓ Ro5	✓ Clean	`O=C(C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)Nc1ccccc…`
CHEMBL328803 ChEMBL	Q9JN24	7.70 ~20.0 nM	459.6 Da LogP 3.65 TPSA 90.0	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC(Cc2cc…`
CHEMBL423047 ChEMBL	Q9JN24	7.70 ~20.0 nM	473.5 Da LogP 3.56 TPSA 115.8	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(NC(=O…`
CHEMBL88281 ChEMBL	Q9JN24	7.70 ~20.0 nM	329.4 Da LogP 1.26 TPSA 90.0	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CC(C)C)C(=O)N(C…`
CHEMBL88547 ChEMBL	Q9JN24	7.70 ~20.0 nM	435.5 Da LogP 1.74 TPSA 116.3	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CCC(=O)OCc1cccc…`
CHEMBL88780 ChEMBL	Q9JN24	7.70 ~20.0 nM	300.4 Da LogP 1.76 TPSA 86.7	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(C)=O)C(C)(C)C`
CHEMBL90012 ChEMBL	Q9JN24	7.70 ~20.0 nM	315.4 Da LogP 0.87 TPSA 90.0	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)C`
CHEMBL90401 ChEMBL	Q9JN24	7.70 ~20.0 nM	331.4 Da LogP -0.16 TPSA 110.2	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)CO`
CHEMBL90925 ChEMBL	Q9JN24	7.70 ~20.0 nM	329.4 Da LogP 1.26 TPSA 90.0	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)CC`
CHEMBL91903 ChEMBL	Q9JN24	7.70 ~20.0 nM	371.5 Da LogP 1.03 TPSA 99.2	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCOCC1)C(…`
CHEMBL92844 ChEMBL	Q9JN24	7.70 ~20.0 nM	372.5 Da LogP -0.73 TPSA 154.3	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O…`
CHEMBL93381 ChEMBL	Q9JN24	7.70 ~20.0 nM	345.4 Da LogP 0.50 TPSA 99.2	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)C…`
CHEMBL1209868 ChEMBL	Q9I7A8	7.68 ~20.9 nM	422.5 Da LogP 2.61 TPSA 120.0	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N[C@H](C(=O)N(CCC(C)C)CC(=O)NO)…`
CHEMBL1643868 ChEMBL	Q9I7A8	7.66 ~21.9 nM	378.5 Da LogP 2.67 TPSA 95.9	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1cccc(OC)…`
CHEMBL360609 ChEMBL	Q9JN24	7.64 ~22.9 nM	392.5 Da LogP 1.89 TPSA 124.8	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CCCCN)C(=O)Nc1c…`
CHEMBL78001 ChEMBL	Q9JN24	7.64 ~22.9 nM	335.4 Da LogP 3.07 TPSA 83.5	✓ Ro5	✓ Clean	`CCCCC(CC(=O)NO)S(=O)(=O)c1ccc2ccccc2c1`
CHEMBL365910 ChEMBL	Q9JN24	7.60 ~25.1 nM	439.6 Da LogP 4.18 TPSA 98.7	✓ Ro5	✓ Clean	`CC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCC…`
CHEMBL386468 ChEMBL	Q9JN24	7.57 ~26.9 nM	417.3 Da LogP 3.68 TPSA 80.6	✓ Ro5	✓ Clean	`O=C(CNO)Cc1cn(C(=O)OCc2ccccc2)c2ccc(Br)cc12`
CHEMBL1209044 ChEMBL	Q9I7A8	7.55 ~28.2 nM	398.5 Da LogP 0.97 TPSA 111.2	✓ Ro5	✓ Clean	`CC(C)(C)[C@H](NC(=O)N1CCOCC1)C(=O)N(CC(=O)NO)CC…`
CHEMBL1643864 ChEMBL	Q9I7A8	7.54 ~28.8 nM	434.5 Da LogP 2.76 TPSA 120.0	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N[C@@H](C(=O)N(CC(=O)NO)CC1CCCC…`
MDB ChEMBL	Q9I7A8	7.54 ~28.8 nM	434.5 Da LogP 2.76 TPSA 120.0	✓ Ro5	✓ Clean	`CC(C)(C)[C@@H](C(=O)N(CC1CCCC1)CC(=O)NO)NC(=O)N…`
CHEMBL1796227 ChEMBL	Q9JN24	7.52 ~30.2 nM	456.5 Da LogP 3.73 TPSA 93.2	✓ Ro5	✓ Clean	`O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)Nc1ccc…`
CHEMBL90406 ChEMBL	Q9JN24	7.52 ~30.2 nM	316.4 Da LogP 1.34 TPSA 95.9	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)OC)C(C)(C)C`

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
ZINC3871391 ZINC	1.000	385.5 Da LogP 1.20 TPSA 119.0	✓ Ro5	✓ Clean	`CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@@H…`
ZINC3871392 ZINC	1.000	385.5 Da LogP 1.20 TPSA 119.0	✓ Ro5	✓ Clean	`CCCCC[C@@H](CC(=O)NO)C(=O)N[C@@H](C(=O)N1CCC[C@…`
ZINC3871393 ZINC	1.000	385.5 Da LogP 1.20 TPSA 119.0	✓ Ro5	✓ Clean	`CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(=O)N1CCC[C@@…`
ZINC3871658 ZINC	1.000	329.4 Da LogP 1.26 TPSA 90.0	✓ Ro5	✓ Clean	`CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(…`
ZINC3979014 ZINC	1.000	385.5 Da LogP 1.20 TPSA 119.0	✓ Ro5	✓ Clean	`CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]…`
ZINC7996740 ZINC	1.000	385.5 Da LogP 1.20 TPSA 119.0	✓ Ro5	✓ Clean	`CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(=O)N1CCC[C@H…`
ZINC2572719 ZINC	0.800	279.3 Da LogP 2.60 TPSA 75.6	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1ccccc1`
ZINC2572720 ZINC	0.800	279.3 Da LogP 2.60 TPSA 75.6	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@H](CC(=O)O)Cc1ccccc1`
ZINC108934 ZINC	0.775	236.3 Da LogP 1.24 TPSA 58.2	✓ Ro5	✓ Clean	`CNC(=O)C[C@@H]1Sc2ccccc2NC1=O`
ZINC108937 ZINC	0.775	236.3 Da LogP 1.24 TPSA 58.2	✓ Ro5	✓ Clean	`CNC(=O)C[C@H]1Sc2ccccc2NC1=O`
ZINC141302 ZINC	0.756	250.3 Da LogP 1.63 TPSA 58.2	✓ Ro5	✓ Clean	`CCNC(=O)C[C@@H]1Sc2ccccc2NC1=O`
ZINC141303 ZINC	0.756	250.3 Da LogP 1.63 TPSA 58.2	✓ Ro5	✓ Clean	`CCNC(=O)C[C@H]1Sc2ccccc2NC1=O`
ZINC2874464 ZINC	0.744	264.4 Da LogP 2.02 TPSA 58.2	✓ Ro5	✓ Clean	`CCCNC(=O)C[C@@H]1Sc2ccccc2NC1=O`
ZINC2874465 ZINC	0.744	264.4 Da LogP 2.02 TPSA 58.2	✓ Ro5	✓ Clean	`CCCNC(=O)C[C@H]1Sc2ccccc2NC1=O`
ZINC34143663 ZINC	0.744	293.4 Da LogP 2.69 TPSA 64.6	✓ Ro5	✓ Clean	`COC(=O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C`
ZINC34143664 ZINC	0.744	293.4 Da LogP 2.69 TPSA 64.6	✓ Ro5	✓ Clean	`COC(=O)C[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C`
ZINC38956631 ZINC	0.744	278.4 Da LogP 2.00 TPSA 81.4	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H](CC(N)=O)Cc1ccccc1`
ZINC75182727 ZINC	0.744	278.4 Da LogP 2.00 TPSA 81.4	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@H](CC(N)=O)Cc1ccccc1`
ZINC6536002 ZINC	0.738	314.4 Da LogP 2.83 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccccc1O`
ZINC6536004 ZINC	0.738	314.4 Da LogP 2.83 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccccc1O`
ZINC82998 ZINC	0.738	298.4 Da LogP 3.13 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccccc1`
ZINC83001 ZINC	0.738	298.4 Da LogP 3.13 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccccc1`
ZINC89284 ZINC	0.738	265.3 Da LogP 0.68 TPSA 101.3	✓ Ro5	✓ Clean	`NC(=O)NC(=O)C[C@H]1Sc2ccccc2NC1=O`
ZINC89285 ZINC	0.738	265.3 Da LogP 0.68 TPSA 101.3	✓ Ro5	✓ Clean	`NC(=O)NC(=O)C[C@@H]1Sc2ccccc2NC1=O`
ZINC2861584 ZINC	0.727	377.3 Da LogP 3.89 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccccc1Br`
ZINC2861585 ZINC	0.727	377.3 Da LogP 3.89 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccccc1Br`
ZINC833990 ZINC	0.727	377.3 Da LogP 3.89 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccc(Br)cc1`
ZINC833992 ZINC	0.727	377.3 Da LogP 3.89 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccc(Br)cc1`
ZINC2171256 ZINC	0.721	266.3 Da LogP 0.60 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(C[C@H]1Sc2ccccc2NC1=O)NCCO`
ZINC2171257 ZINC	0.721	266.3 Da LogP 0.60 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(C[C@@H]1Sc2ccccc2NC1=O)NCCO`
ZINC65882 ZINC	0.721	264.4 Da LogP 2.01 TPSA 58.2	✓ Ro5	✓ Clean	`CC(C)NC(=O)C[C@@H]1Sc2ccccc2NC1=O`
ZINC65884 ZINC	0.721	264.4 Da LogP 2.01 TPSA 58.2	✓ Ro5	✓ Clean	`CC(C)NC(=O)C[C@H]1Sc2ccccc2NC1=O`
ZINC8035025 ZINC	0.721	262.3 Da LogP 1.77 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(C[C@@H]1Sc2ccccc2NC1=O)NC1CC1`
ZINC8035026 ZINC	0.721	262.3 Da LogP 1.77 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(C[C@H]1Sc2ccccc2NC1=O)NC1CC1`
ZINC3681394 ZINC	0.718	223.3 Da LogP 1.57 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)C[C@H]1Sc2ccccc2NC1=O`
ZINC58250 ZINC	0.718	223.3 Da LogP 1.57 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)C[C@@H]1Sc2ccccc2NC1=O`
ZINC11616941 ZINC	0.714	331.4 Da LogP -0.21 TPSA 127.8	✓ Ro5	✓ Clean	`CNC(=O)[C@H](NC(=O)[C@@H](CC(C)C)[C@@H](O)C(=O)…`
ZINC11616943 ZINC	0.714	331.4 Da LogP -0.21 TPSA 127.8	✓ Ro5	✓ Clean	`CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)[C@@H](O)C(=O)N…`
ZINC1544157 ZINC	0.714	331.4 Da LogP -0.21 TPSA 127.8	✓ Ro5	✓ Clean	`CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)N…`
ZINC2555041 ZINC	0.714	251.3 Da LogP 2.11 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@H](CO)Cc1ccccc1`
ZINC2558962 ZINC	0.714	251.3 Da LogP 2.11 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H](CO)Cc1ccccc1`
ZINC27079413 ZINC	0.714	331.4 Da LogP -0.21 TPSA 127.8	✓ Ro5	✓ Clean	`CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO…`
ZINC43771549 ZINC	0.714	331.4 Da LogP -0.21 TPSA 127.8	✓ Ro5	✓ Clean	`CNC(=O)[C@H](NC(=O)[C@@H](CC(C)C)[C@H](O)C(=O)N…`
ZINC575447537 ZINC	0.714	253.3 Da LogP 3.09 TPSA 38.3	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H](CF)Cc1ccccc1`
ZINC575447540 ZINC	0.714	253.3 Da LogP 3.09 TPSA 38.3	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@H](CF)Cc1ccccc1`
ZINC1751582 ZINC	0.711	278.4 Da LogP 2.41 TPSA 58.2	✓ Ro5	✓ Clean	`CCCCNC(=O)C[C@@H]1Sc2ccccc2NC1=O`
ZINC1751585 ZINC	0.711	278.4 Da LogP 2.41 TPSA 58.2	✓ Ro5	✓ Clean	`CCCCNC(=O)C[C@H]1Sc2ccccc2NC1=O`
ZINC35837928 ZINC	0.711	269.1 Da LogP 1.98 TPSA 65.1	✓ Ro5	✓ Clean	`O=C(Cc1c[nH]c2ccc(Br)cc12)NO`
ZINC178779 ZINC	0.707	340.4 Da LogP 4.07 TPSA 64.3	✓ Ro5	✓ Clean	`O=C(C[C@@H](c1ccco1)S(=O)(=O)c1ccccc1)c1ccccc1`
ZINC178782 ZINC	0.707	340.4 Da LogP 4.07 TPSA 64.3	✓ Ro5	✓ Clean	`O=C(C[C@H](c1ccco1)S(=O)(=O)c1ccccc1)c1ccccc1`

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.

VK055_3786

Promising target candidate with multiple supporting evidence streams.

Main supporting evidence

Risks to review

Evidence coverage

Prioritization evidence

Off-target risk

Essentiality

Localization

Structure confidence

Binding-site evidence

Cross-references

Sequence

Chemistry

Pathways

Metabolic context

Sequence

Functional annotations

Gene Ontology (GO)

Sequence domains and features

3D structure

Binding pockets · P2Rank

Binding pockets · FPocket

Binding pockets · P2Rank

Structural evidence

Ligand evidence