Ligand profile

ZINC27923339

Virtual-screening candidate from ZINC.

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

Via homolog UniProt O54438 Formula C₁₈H₂₀N₄O₃
Tanimoto 0.80
Mol. weight 340.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC27923339
UniProt (similar protein)
O54438
Tanimoto
0.800
Target protein
KP13_04919

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 340.38 Da
LogP (Crippen) 3.72
H-bond donors 2
H-bond acceptors 5
TPSA 77.41 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.22
Formula C₁₈H₂₀N₄O₃

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 77.4
  • −1 ≤ LogP ≤ 5 3.72
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 340.4
  • LogP ≤ 5 3.72
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 77.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCn1c(NC(=O)Nc2cc(OC)ccc2OC)nc2ccccc21
InChI 
InChI=1S/C18H20N4O3/c1-4-22-15-8-6-5-7-13(15)19-17(22)21-18(23)20-14-11-12(24-2)9-10-16(14)25-3/h5-11H,4H2,1-3H3,(H2,19,20,21,23)
InChIKey 
NNKQSGVJCDBCSV-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
36K
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)