Ligand profile

ZINC12534489

Virtual-screening candidate from ZINC.

Bound to: VK055_1374 — 3-oxoacyl-[acyl-carrier-protein] reductase

Via homolog UniProt O54438 Formula C₁₈H₁₇N₃O₂
Tanimoto 0.83
Mol. weight 307.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12534489
UniProt (similar protein)
O54438
Tanimoto
0.833
Target protein
VK055_1374

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 307.35 Da
LogP (Crippen) 3.39
H-bond donors 2
H-bond acceptors 3
TPSA 63.13 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 23
Fraction sp³ C 0.11
Formula C₁₈H₁₇N₃O₂

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 63.1
  • −1 ≤ LogP ≤ 5 3.39
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 307.4
  • LogP ≤ 5 3.39
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 63.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)Nc1ccc(NC(=O)c2cn(C)c3ccccc23)cc1
InChI 
InChI=1S/C18H17N3O2/c1-12(22)19-13-7-9-14(10-8-13)20-18(23)16-11-21(2)17-6-4-3-5-15(16)17/h3-11H,1-2H3,(H,19,22)(H,20,23)
InChIKey 
LGQZBPTUTSPWLT-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 VK055_1374.

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)