Ligand profile

CHEMBL3137857

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1452 — short chain dehydrogenase family protein

Via homolog UniProt P37058 Formula C₂₆H₄₂O₂
pchembl 7.06 ~87.1 nM
Mol. weight 386.62 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3137857
UniProt (similar protein)
P37058
pchembl
7.060 (~87.1 nM)
Target protein
VK055_1452

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 386.62 Da
LogP (Crippen) 6.30
H-bond donors 1
H-bond acceptors 2
TPSA 37.30 Ų
Rotatable bonds 2
Aromatic rings 0 / 5
Heavy atoms 28
Fraction sp³ C 0.96
Formula C₂₆H₄₂O₂

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 6.30
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 386.6
  • LogP ≤ 5 6.30
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • 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)(CC3CCCCC3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChI 
InChI=1S/C26H42O2/c1-24-14-15-26(28,16-18-6-4-3-5-7-18)17-19(24)8-9-20-21-10-11-23(27)25(21,2)13-12-22(20)24/h18-22,28H,3-17H2,1-2H3/t19?,20-,21-,22-,24-,25-,26-/m0/s1
InChIKey 
AGZUGBIFMNYFCX-FVHGTGQMSA-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)