Ligand profile

CHEMBL3696915

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₂₄H₂₄N₄
pchembl 7.33 ~46.8 nM
Mol. weight 368.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3696915
UniProt (similar protein)
P55072
pchembl
7.330 (~46.8 nM)
Target protein
VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 368.48 Da
LogP (Crippen) 5.22
H-bond donors 1
H-bond acceptors 4
TPSA 42.74 Ų
Rotatable bonds 4
Aromatic rings 4 / 5
Heavy atoms 28
Fraction sp³ C 0.25
Formula C₂₄H₂₄N₄

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 42.7
  • −1 ≤ LogP ≤ 5 5.22
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 368.5
  • LogP ≤ 5 5.22
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 42.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChI 
InChI=1S/C24H24N4/c1-17-15-19-11-5-8-14-22(19)28(17)24-26-21-13-7-6-12-20(21)23(27-24)25-16-18-9-3-2-4-10-18/h2-5,8-11,14-15H,6-7,12-13,16H2,1H3,(H,25,26,27)
InChIKey 
VDNCBZCZOBNUHZ-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)