Ligand profile

ZINC15417059

Virtual-screening candidate from ZINC.

Bound to: KP13_05217 — Methionine aminopeptidase

Via homolog UniProt P0AE18 Formula C₁₂H₉NO₅
Tanimoto 0.74
Mol. weight 247.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC15417059
UniProt (similar protein)
P0AE18
Tanimoto
0.744
Target protein
KP13_05217

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 247.21 Da
LogP (Crippen) 2.86
H-bond donors 1
H-bond acceptors 4
TPSA 93.58 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.08
Formula C₁₂H₉NO₅

Drug-likeness

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

Permeability proxy Check

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 93.6
  • −1 ≤ LogP ≤ 5 2.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 247.2
  • LogP ≤ 5 2.86
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 93.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(-c2ccc(C(=O)O)o2)cccc1[N+](=O)[O-]
InChI 
InChI=1S/C12H9NO5/c1-7-8(3-2-4-9(7)13(16)17)10-5-6-11(18-10)12(14)15/h2-6H,1H3,(H,14,15)
InChIKey 
XFSUBJCFHQQVSJ-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
B23
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)