Ligand profile

CHEMBL3221006

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P04058 Formula C₃₅H₄₂N₄O
pchembl 8.86 ~1.4 nM
Mol. weight 534.75 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3221006
UniProt (similar protein)
P04058
pchembl
8.860 (~1.4 nM)
Target protein
VK055_0532

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 534.75 Da
LogP (Crippen) 8.27
H-bond donors 3
H-bond acceptors 4
TPSA 66.05 Ų
Rotatable bonds 12
Aromatic rings 4 / 5
Heavy atoms 40
Fraction sp³ C 0.37
Formula C₃₅H₄₂N₄O

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 66.1
  • −1 ≤ LogP ≤ 5 8.27
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 534.7
  • LogP ≤ 5 8.27
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 66.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChI 
InChI=1S/C35H42N4O/c1-25-15-14-22-30(26(25)2)38-33-21-11-8-18-29(33)35(40)37-24-13-5-3-4-12-23-36-34-27-16-6-9-19-31(27)39-32-20-10-7-17-28(32)34/h6,8-9,11,14-16,18-19,21-22,38H,3-5,7,10,12-13,17,20,23-24H2,1-2H3,(H,36,39)(H,37,40)
InChIKey 
JZNCJJQQLROFJQ-UHFFFAOYSA-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)