Ligand profile

ZINC4530702

Virtual-screening candidate from ZINC.

Bound to: KP13_04972 — putative enoyl-CoA hydratase paaF

Via homolog UniProt Q73WL5 Formula C₁₅H₁₂O₂
Tanimoto 0.58
Mol. weight 224.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4530702
UniProt (similar protein)
Q73WL5
Tanimoto
0.579
Target protein
KP13_04972

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 224.26 Da
LogP (Crippen) 3.14
H-bond donors 0
H-bond acceptors 2
TPSA 34.14 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.07
Formula C₁₅H₁₂O₂

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 34.1
  • −1 ≤ LogP ≤ 5 3.14
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 224.3
  • LogP ≤ 5 3.14
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 34.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CC(=O)c1ccccc1)c1ccccc1
InChI 
InChI=1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2
InChIKey 
NZZIMKJIVMHWJC-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
BEZ
Homolog
Q73WL5

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_04972.

PDB 7

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

Ligand PDB entry

ChEMBL 1

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)