Ligand profile

CHEMBL3696861

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₂₄H₂₁N₅O
pchembl 6.82 ~151.4 nM
Mol. weight 395.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3696861
UniProt (similar protein)
P55072
pchembl
6.820 (~151.4 nM)
Target protein
VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 395.47 Da
LogP (Crippen) 4.90
H-bond donors 1
H-bond acceptors 6
TPSA 64.86 Ų
Rotatable bonds 5
Aromatic rings 5 / 5
Heavy atoms 30
Fraction sp³ C 0.12
Formula C₂₄H₂₁N₅O

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 64.9
  • −1 ≤ LogP ≤ 5 4.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 395.5
  • LogP ≤ 5 4.90
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 64.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cccc2c(NCc3ccccc3)nc(-n3c(C)nc4ccccc43)nc12
InChI 
InChI=1S/C24H21N5O/c1-16-26-19-12-6-7-13-20(19)29(16)24-27-22-18(11-8-14-21(22)30-2)23(28-24)25-15-17-9-4-3-5-10-17/h3-14H,15H2,1-2H3,(H,25,27,28)
InChIKey 
RDHAGMMMWKWDCK-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)