Ligand profile

ZINC32726013

Virtual-screening candidate from ZINC.

Bound to: KP13_04919 — 3-oxoacyl-[acyl-carrier-protein] reductase

Via homolog UniProt O54438 Formula C₁₅H₁₃N₃O
Tanimoto 0.79
Mol. weight 251.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC32726013
UniProt (similar protein)
O54438
Tanimoto
0.789
Target protein
KP13_04919

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 251.29 Da
LogP (Crippen) 2.83
H-bond donors 1
H-bond acceptors 3
TPSA 46.92 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 19
Fraction sp³ C 0.07
Formula C₁₅H₁₃N₃O

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 46.9
  • −1 ≤ LogP ≤ 5 2.83
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 251.3
  • LogP ≤ 5 2.83
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 46.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1cc(C(=O)Nc2ccncc2)c2ccccc21
InChI 
InChI=1S/C15H13N3O/c1-18-10-13(12-4-2-3-5-14(12)18)15(19)17-11-6-8-16-9-7-11/h2-10H,1H3,(H,16,17,19)
InChIKey 
LFOAGMAHGXQLPX-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
8M5
Homolog
O54438

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_04919.

PDB 18

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

Ligand PDB entry

ChEMBL 5

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)