Ligand profile

CHEMBL4456523

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₂₉H₂₉N₅O
pchembl 7.37 ~42.7 nM
Mol. weight 463.59 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4456523
UniProt (similar protein)
P55072
pchembl
7.370 (~42.7 nM)
Target protein
VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 463.59 Da
LogP (Crippen) 5.57
H-bond donors 2
H-bond acceptors 5
TPSA 71.84 Ų
Rotatable bonds 5
Aromatic rings 4 / 5
Heavy atoms 35
Fraction sp³ C 0.28
Formula C₂₉H₂₉N₅O

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 71.8
  • −1 ≤ LogP ≤ 5 5.57
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 463.6
  • LogP ≤ 5 5.57
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 71.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChI 
InChI=1S/C29H29N5O/c1-3-4-17-27(35)31-25-15-10-16-26-23(25)18-20(2)34(26)29-32-24-14-9-8-13-22(24)28(33-29)30-19-21-11-6-5-7-12-21/h5-7,10-12,15-16,18H,3,8-9,13-14,19H2,1-2H3,(H,31,35)(H,30,32,33)
InChIKey 
ZEGPCVJHIPWZAU-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
Activity
Active
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)