Ligand profile

CHEMBL4750771

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0681 — alpha/beta hydrolase fold family protein

Via homolog UniProt P34913 Formula C₃₀H₅₄N₄O₂
pchembl 9.40 ~0.4 nM
Mol. weight 502.79 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4750771
UniProt (similar protein)
P34913
pchembl
9.400 (~0.4 nM)
Target protein
VK055_0681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 502.79 Da
LogP (Crippen) 6.36
H-bond donors 4
H-bond acceptors 2
TPSA 82.26 Ų
Rotatable bonds 11
Aromatic rings 0 / 4
Heavy atoms 36
Fraction sp³ C 0.93
Formula C₃₀H₅₄N₄O₂

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 82.3
  • −1 ≤ LogP ≤ 5 6.36
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 502.8
  • LogP ≤ 5 6.36
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 82.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(C)C2CCC1(C)C(NC(=O)NCCCCCCCCNC(=O)NC1CC3CCC1(C)C3(C)C)C2
InChI 
InChI=1S/C30H54N4O2/c1-27(2)21-13-15-29(27,5)23(19-21)33-25(35)31-17-11-9-7-8-10-12-18-32-26(36)34-24-20-22-14-16-30(24,6)28(22,3)4/h21-24H,7-20H2,1-6H3,(H2,31,33,35)(H2,32,34,36)
InChIKey 
UENJHTQCKKPDBR-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
Curation
pdb_similarity_tanimoto
Binding sites
PF00561

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_0681.

PDB 99

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)