Ligand profile

CHEMBL238062

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0532 — alpha/beta hydrolase fold family protein

Via homolog UniProt P04058 Formula C₃₀H₄₉N₃O₂
pchembl 8.70 ~2.0 nM
Mol. weight 483.74 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL238062
UniProt (similar protein)
P04058
pchembl
8.700 (~2.0 nM)
Target protein
VK055_0532

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 483.74 Da
LogP (Crippen) 4.53
H-bond donors 2
H-bond acceptors 5
TPSA 64.93 Ų
Rotatable bonds 3
Aromatic rings 0 / 6
Heavy atoms 35
Fraction sp³ C 0.93
Formula C₃₀H₄₉N₃O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 64.9
  • −1 ≤ LogP ≤ 5 4.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 483.7
  • LogP ≤ 5 4.53
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 64.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CN1
InChI 
InChI=1S/C30H49N3O2/c1-17(2)25-31-16-26(4)20-9-10-21-27(5)13-19(34)24(18(3)33(7)8)28(27,6)14-23(35)30(21)15-29(20,30)12-11-22(26)32-25/h17-22,24,34H,9-16H2,1-8H3,(H,31,32)/t18-,19+,20-,21-,22-,24-,26-,27-,28+,29+,30-/m0/s1
InChIKey 
SFXVFHUGPHQWAG-PDIVMOMKSA-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
PF00135

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_0532.

PDB 17

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)