Ligand profile

CHEMBL3138431

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1452 — short chain dehydrogenase family protein

Via homolog UniProt P37058 Formula C₂₅H₃₄O₂
pchembl 7.09 ~81.3 nM
Mol. weight 366.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3138431
UniProt (similar protein)
P37058
pchembl
7.090 (~81.3 nM)
Target protein
VK055_1452

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 366.55 Da
LogP (Crippen) 5.49
H-bond donors 1
H-bond acceptors 2
TPSA 37.30 Ų
Rotatable bonds 1
Aromatic rings 1 / 5
Heavy atoms 27
Fraction sp³ C 0.72
Formula C₂₅H₃₄O₂

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 5.49
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 366.5
  • LogP ≤ 5 5.49
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • 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)(c3ccccc3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChI 
InChI=1S/C25H34O2/c1-23-14-15-25(27,17-6-4-3-5-7-17)16-18(23)8-9-19-20-10-11-22(26)24(20,2)13-12-21(19)23/h3-7,18-21,27H,8-16H2,1-2H3/t18?,19-,20-,21-,23-,24-,25+/m0/s1
InChIKey 
FBCINCBIRWVDGR-VOTDOTPFSA-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)