Ligand profile

CHEMBL3137974

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1452 — short chain dehydrogenase family protein

Via homolog UniProt P37058 Formula C₃₂H₅₃NO₃
pchembl 7.24 ~57.5 nM
Mol. weight 499.78 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3137974
UniProt (similar protein)
P37058
pchembl
7.240 (~57.5 nM)
Target protein
VK055_1452

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 499.78 Da
LogP (Crippen) 6.93
H-bond donors 1
H-bond acceptors 3
TPSA 57.61 Ų
Rotatable bonds 10
Aromatic rings 0 / 5
Heavy atoms 36
Fraction sp³ C 0.94
Formula C₃₂H₅₃NO₃

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 6.93
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 499.8
  • LogP ≤ 5 6.93
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 57.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCN(C[C@@]1(O)CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1)C(=O)C1CC1
InChI 
InChI=1S/C32H53NO3/c1-4-5-6-7-8-9-20-33(29(35)23-10-11-23)22-32(36)19-18-30(2)24(21-32)12-13-25-26-14-15-28(34)31(26,3)17-16-27(25)30/h23-27,36H,4-22H2,1-3H3/t24?,25-,26-,27-,30-,31-,32+/m0/s1
InChIKey 
QGAUHTVOUGYPHL-ALCDUBKGSA-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)