Ligand profile

ZINC16133932

Virtual-screening candidate from ZINC.

Bound to: KP13_04972 — putative enoyl-CoA hydratase paaF

Via homolog UniProt Q73WL5 Formula C₃₀H₁₈O₆
Tanimoto 0.65
Mol. weight 474.47 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC16133932
UniProt (similar protein)
Q73WL5
Tanimoto
0.647
Target protein
KP13_04972

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 474.47 Da
LogP (Crippen) 4.88
H-bond donors 0
H-bond acceptors 6
TPSA 102.42 Ų
Rotatable bonds 9
Aromatic rings 4 / 4
Heavy atoms 36
Fraction sp³ C 0.00
Formula C₃₀H₁₈O₆

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 102.4
  • −1 ≤ LogP ≤ 5 4.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 474.5
  • LogP ≤ 5 4.88
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 102.4
PAINS Alert

Matches PAINS filter: imine_one_A(321). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(C(=O)c1ccc(C(=O)C(=O)c2ccc(C(=O)C(=O)c3ccccc3)cc2)cc1)c1ccccc1
InChI 
InChI=1S/C30H18O6/c31-25(19-7-3-1-4-8-19)27(33)21-11-15-23(16-12-21)29(35)30(36)24-17-13-22(14-18-24)28(34)26(32)20-9-5-2-6-10-20/h1-18H
InChIKey 
RLIAGQLOSJHJOT-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)