Ligand profile

ZINC475979

Virtual-screening candidate from ZINC.

Bound to: KP13_00203 — putative 8-amino-7-oxononanoate synthase/2-amino-3-ketobutyrate coenzyme A ligase

Via homolog UniProt P22557 Formula C₁₈H₁₆N₂O₄
Tanimoto 0.78
Mol. weight 324.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC475979
UniProt (similar protein)
P22557
Tanimoto
0.781
Target protein
KP13_00203

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 324.34 Da
LogP (Crippen) 3.99
H-bond donors 2
H-bond acceptors 4
TPSA 84.48 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 24
Fraction sp³ C 0.11
Formula C₁₈H₁₆N₂O₄

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 84.5
  • −1 ≤ LogP ≤ 5 3.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 324.3
  • LogP ≤ 5 3.99
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 84.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1occc1C(=O)Nc1ccc(NC(=O)c2ccoc2C)cc1
InChI 
InChI=1S/C18H16N2O4/c1-11-15(7-9-23-11)17(21)19-13-3-5-14(6-4-13)20-18(22)16-8-10-24-12(16)2/h3-10H,1-2H3,(H,19,21)(H,20,22)
InChIKey 
LECKPVLXMBZNHK-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
NU4
Homolog
P22557

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_00203.

PDB 33

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

Ligand PDB entry

ChEMBL 1

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)