Ligand profile

CHEMBL64119

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4925 — apurinic endonuclease family protein

Via homolog UniProt P0A6C1 Formula C₂₅H₃₃N₃O₅
pchembl 6.20 ~631.0 nM
Mol. weight 455.56 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL64119
UniProt (similar protein)
P0A6C1
pchembl
6.200 (~631.0 nM)
Target protein
VK055_4925

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 455.56 Da
LogP (Crippen) 3.68
H-bond donors 2
H-bond acceptors 6
TPSA 103.20 Ų
Rotatable bonds 8
Aromatic rings 2 / 3
Heavy atoms 33
Fraction sp³ C 0.40
Formula C₂₅H₃₃N₃O₅

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 103.2
  • −1 ≤ LogP ≤ 5 3.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 455.6
  • LogP ≤ 5 3.68
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 103.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)Oc1cccnc1N(C)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChI 
InChI=1S/C21H29N3O.C4H4O4/c1-17(2)25-20-10-7-13-22-21(20)23(3)19-11-14-24(15-12-19)16-18-8-5-4-6-9-18;5-3(6)1-2-4(7)8/h4-10,13,17,19H,11-12,14-16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey 
KPYPLDPMBWPEBO-BTJKTKAUSA-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
Activity
Not Active
Binding sites
PF01261

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_4925.

PDB 1

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 63

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)