Ligand profile

ZINC283707

Virtual-screening candidate from ZINC.

Bound to: KP13_05433 — Enoyl-[acyl-carrier-protein] reductase [NADH]

Via homolog UniProt P0AEK4 Formula C₁₈H₁₄O₄
Tanimoto 0.85
Mol. weight 294.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC283707
UniProt (similar protein)
P0AEK4
Tanimoto
0.850
Target protein
KP13_05433

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 294.31 Da
LogP (Crippen) 4.68
H-bond donors 2
H-bond acceptors 4
TPSA 58.92 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.00
Formula C₁₈H₁₄O₄

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 58.9
  • −1 ≤ LogP ≤ 5 4.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 294.3
  • LogP ≤ 5 4.68
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 58.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1ccccc1Oc1ccc(Oc2ccccc2O)cc1
InChI 
InChI=1S/C18H14O4/c19-15-5-1-3-7-17(15)21-13-9-11-14(12-10-13)22-18-8-4-2-6-16(18)20/h1-12,19-20H
InChIKey 
GWTNEKQQMHNXAB-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Query
CHEMBL148515
Homolog
P0AEK4

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_05433.

PDB 17

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

Ligand PDB entry

ChEMBL 60

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)