Ligand profile

CHEMBL3138274

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1452 — short chain dehydrogenase family protein

Via homolog UniProt P37058 Formula C₃₅H₅₅NO₃
pchembl 7.46 ~34.7 nM
Mol. weight 537.83 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3138274
UniProt (similar protein)
P37058
pchembl
7.460 (~34.7 nM)
Target protein
VK055_1452

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 537.83 Da
LogP (Crippen) 7.03
H-bond donors 1
H-bond acceptors 3
TPSA 57.61 Ų
Rotatable bonds 6
Aromatic rings 0 / 8
Heavy atoms 39
Fraction sp³ C 0.94
Formula C₃₅H₅₅NO₃

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 7.03
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 537.8
  • LogP ≤ 5 7.03
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 57.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCC(=O)N(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/C35H55NO3/c1-4-5-32(38)36(20-28-24-15-22-14-23(17-24)18-25(28)16-22)21-35(39)13-12-33(2)26(19-35)6-7-27-29-8-9-31(37)34(29,3)11-10-30(27)33/h22-30,39H,4-21H2,1-3H3/t22?,23?,24?,25?,26?,27-,28?,29-,30-,33-,34-,35+/m0/s1
InChIKey 
FMLAZXDKWZPGBA-XGRJEXFOSA-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)