Ligand profile

CHEMBL3137978

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1452 — short chain dehydrogenase family protein

Via homolog UniProt P37058 Formula C₃₁H₄₉NO₃
pchembl 7.07 ~85.1 nM
Mol. weight 483.74 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3137978
UniProt (similar protein)
P37058
pchembl
7.070 (~85.1 nM)
Target protein
VK055_1452

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 483.74 Da
LogP (Crippen) 6.15
H-bond donors 1
H-bond acceptors 3
TPSA 57.61 Ų
Rotatable bonds 5
Aromatic rings 0 / 6
Heavy atoms 35
Fraction sp³ C 0.94
Formula C₃₁H₄₉NO₃

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 57.6
  • −1 ≤ LogP ≤ 5 6.15
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 483.7
  • LogP ≤ 5 6.15
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 57.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@]12CC[C@](O)(CN(CC3CCCCC3)C(=O)C3CC3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChI 
InChI=1S/C31H49NO3/c1-29-16-17-31(35,20-32(28(34)22-8-9-22)19-21-6-4-3-5-7-21)18-23(29)10-11-24-25-12-13-27(33)30(25,2)15-14-26(24)29/h21-26,35H,3-20H2,1-2H3/t23?,24-,25-,26-,29-,30-,31+/m0/s1
InChIKey 
DLLREIWLLMTHBG-VFFNVIJRSA-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)