Ligand profile

CHEMBL3137980

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1452 — short chain dehydrogenase family protein

Via homolog UniProt P37058 Formula C₃₅H₅₇NO₂
pchembl 7.10 ~79.4 nM
Mol. weight 523.85 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3137980
UniProt (similar protein)
P37058
pchembl
7.100 (~79.4 nM)
Target protein
VK055_1452

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 523.85 Da
LogP (Crippen) 7.50
H-bond donors 1
H-bond acceptors 3
TPSA 40.54 Ų
Rotatable bonds 7
Aromatic rings 0 / 8
Heavy atoms 38
Fraction sp³ C 0.97
Formula C₃₅H₅₇NO₂

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 40.5
  • −1 ≤ LogP ≤ 5 7.50
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 523.8
  • LogP ≤ 5 7.50
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 40.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCN(CC1C2CC3CC(C2)CC1C3)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
InChI 
InChI=1S/C35H57NO2/c1-4-5-14-36(21-29-25-16-23-15-24(18-25)19-26(29)17-23)22-35(38)13-12-33(2)27(20-35)6-7-28-30-8-9-32(37)34(30,3)11-10-31(28)33/h23-31,38H,4-22H2,1-3H3/t23?,24?,25?,26?,27?,28-,29?,30-,31-,33-,34-,35+/m0/s1
InChIKey 
FJLYALXMWQKCRF-JNGNPVBOSA-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)