Ligand profile

CHEMBL3138111

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1452 — short chain dehydrogenase family protein

Via homolog UniProt P37058 Formula C₃₆H₅₆N₂O₆
pchembl 7.13 ~74.1 nM
Mol. weight 612.85 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3138111
UniProt (similar protein)
P37058
pchembl
7.130 (~74.1 nM)
Target protein
VK055_1452

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 612.85 Da
LogP (Crippen) 6.00
H-bond donors 0
H-bond acceptors 7
TPSA 85.38 Ų
Rotatable bonds 8
Aromatic rings 0 / 7
Heavy atoms 44
Fraction sp³ C 0.92
Formula C₃₆H₅₆N₂O₆

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 85.4
  • −1 ≤ LogP ≤ 5 6.00
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 612.9
  • LogP ≤ 5 6.00
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 85.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@]12CC[C@@]3(CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)CN(CC(CN1CCOCC1)OC(=O)CCC1CCCC1)C(=O)O3
InChI 
InChI=1S/C36H56N2O6/c1-34-15-16-36(21-26(34)8-9-28-29-10-11-31(39)35(29,2)14-13-30(28)34)24-38(33(41)44-36)23-27(22-37-17-19-42-20-18-37)43-32(40)12-7-25-5-3-4-6-25/h25-30H,3-24H2,1-2H3/t26?,27?,28-,29-,30-,34-,35-,36+/m0/s1
InChIKey 
BTGSCJGGIRKDSQ-QZFJAMNNSA-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)