Ligand profile

CHEMBL1812859

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0532 — alpha/beta hydrolase fold family protein

Via homolog UniProt P23141 Formula C₁₈H₃₄O₂
pchembl 9.08 ~0.8 nM
Mol. weight 282.47 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1812859
UniProt (similar protein)
P23141
pchembl
9.080 (~0.8 nM)
Target protein
VK055_0532

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 282.47 Da
LogP (Crippen) 5.63
H-bond donors 0
H-bond acceptors 2
TPSA 34.14 Ų
Rotatable bonds 15
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 0.89
Formula C₁₈H₃₄O₂

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 34.1
  • −1 ≤ LogP ≤ 5 5.63
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 282.5
  • LogP ≤ 5 5.63
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 34.1
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 
CCCCCCCCC(=O)C(=O)CCCCCCCC
InChI 
InChI=1S/C18H34O2/c1-3-5-7-9-11-13-15-17(19)18(20)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKey 
YSDLVQIOIXINJC-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF00135

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_0532.

PDB 17

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

Ligand PDB entry

ChEMBL 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)