Ligand profile

CHEMBL3138082

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1452 — short chain dehydrogenase family protein

Via homolog UniProt P37058 Formula C₂₈H₄₀O₂
pchembl 7.14 ~72.4 nM
Mol. weight 408.63 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3138082
UniProt (similar protein)
P37058
pchembl
7.140 (~72.4 nM)
Target protein
VK055_1452

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 408.63 Da
LogP (Crippen) 6.62
H-bond donors 0
H-bond acceptors 2
TPSA 26.30 Ų
Rotatable bonds 4
Aromatic rings 1 / 5
Heavy atoms 30
Fraction sp³ C 0.75
Formula C₂₈H₄₀O₂

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 26.3
  • −1 ≤ LogP ≤ 5 6.62
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 408.6
  • LogP ≤ 5 6.62
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 26.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CO[C@]1(CCc2ccccc2)CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChI 
InChI=1S/C28H40O2/c1-26-17-18-28(30-3,16-13-20-7-5-4-6-8-20)19-21(26)9-10-22-23-11-12-25(29)27(23,2)15-14-24(22)26/h4-8,21-24H,9-19H2,1-3H3/t21?,22-,23-,24-,26-,27-,28+/m0/s1
InChIKey 
GCBCNNNYHZBPGK-BDVLNOFUSA-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
PF00106

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_1452.

PDB 1

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)