Ligand profile

ZINC8074404

Virtual-screening candidate from ZINC.

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

Via homolog UniProt O54438 Formula C₁₇H₁₅N₃O₂
Tanimoto 0.79
Mol. weight 293.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8074404
UniProt (similar protein)
O54438
Tanimoto
0.795
Target protein
KP13_04919

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 293.33 Da
LogP (Crippen) 2.53
H-bond donors 2
H-bond acceptors 3
TPSA 77.12 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.06
Formula C₁₇H₁₅N₃O₂

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 77.1
  • −1 ≤ LogP ≤ 5 2.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 293.3
  • LogP ≤ 5 2.53
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 77.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1cc(C(=O)Nc2ccc(C(N)=O)cc2)c2ccccc21
InChI 
InChI=1S/C17H15N3O2/c1-20-10-14(13-4-2-3-5-15(13)20)17(22)19-12-8-6-11(7-9-12)16(18)21/h2-10H,1H3,(H2,18,21)(H,19,22)
InChIKey 
YDQDMJUUIBALMX-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)