Ligand profile

ZINC73640306

Virtual-screening candidate from ZINC.

Bound to: KP13_05217 — Methionine aminopeptidase

Via homolog UniProt P0AE18 Formula C₁₁H₈ClNO₃
Tanimoto 0.74
Mol. weight 237.64 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC73640306
UniProt (similar protein)
P0AE18
Tanimoto
0.743
Target protein
KP13_05217

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 237.64 Da
LogP (Crippen) 2.88
H-bond donors 2
H-bond acceptors 3
TPSA 76.46 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.00
Formula C₁₁H₈ClNO₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 76.5
  • −1 ≤ LogP ≤ 5 2.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 237.6
  • LogP ≤ 5 2.88
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 76.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ccc(Cl)c(-c2ccc(C(=O)O)o2)c1
InChI 
InChI=1S/C11H8ClNO3/c12-8-2-1-6(13)5-7(8)9-3-4-10(16-9)11(14)15/h1-5H,13H2,(H,14,15)
InChIKey 
GYOMSTXWQKFUMR-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
FC2
Homolog
P0AE18

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_05217.

PDB 38

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)