Ligand profile

CHEMBL3696925

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₂₄H₂₄N₄O
pchembl 7.17 ~67.6 nM
Mol. weight 384.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3696925
UniProt (similar protein)
P55072
pchembl
7.170 (~67.6 nM)
Target protein
VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 384.48 Da
LogP (Crippen) 4.40
H-bond donors 2
H-bond acceptors 5
TPSA 62.97 Ų
Rotatable bonds 5
Aromatic rings 4 / 5
Heavy atoms 29
Fraction sp³ C 0.25
Formula C₂₄H₂₄N₄O

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 63.0
  • −1 ≤ LogP ≤ 5 4.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 384.5
  • LogP ≤ 5 4.40
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 63.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChI 
InChI=1S/C24H24N4O/c29-16-19-14-18-10-4-7-13-22(18)28(19)24-26-21-12-6-5-11-20(21)23(27-24)25-15-17-8-2-1-3-9-17/h1-4,7-10,13-14,29H,5-6,11-12,15-16H2,(H,25,26,27)
InChIKey 
ZPCSRBDGCVTOBE-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
PF00004' 'PF17862

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_0072.

PDB 9

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)