Ligand profile

CHEMBL3138113

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1452 — short chain dehydrogenase family protein

Via homolog UniProt P37058 Formula C₂₇H₄₄O₂
pchembl 7.22 ~60.3 nM
Mol. weight 400.65 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3138113
UniProt (similar protein)
P37058
pchembl
7.220 (~60.3 nM)
Target protein
VK055_1452

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 400.65 Da
LogP (Crippen) 6.69
H-bond donors 1
H-bond acceptors 2
TPSA 37.30 Ų
Rotatable bonds 3
Aromatic rings 0 / 5
Heavy atoms 29
Fraction sp³ C 0.96
Formula C₂₇H₄₄O₂

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 37.3
  • −1 ≤ LogP ≤ 5 6.69
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 400.6
  • LogP ≤ 5 6.69
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@]12CC[C@](O)(CCC3CCCCC3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChI 
InChI=1S/C27H44O2/c1-25-16-17-27(29,15-12-19-6-4-3-5-7-19)18-20(25)8-9-21-22-10-11-24(28)26(22,2)14-13-23(21)25/h19-23,29H,3-18H2,1-2H3/t20?,21-,22-,23-,25-,26-,27+/m0/s1
InChIKey 
CEDQNRBMGRLFFJ-GDILPITCSA-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)