Ligand profile

CHEMBL4535337

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₂₈H₂₈N₆O
pchembl 7.62 ~24.0 nM
Mol. weight 464.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4535337
UniProt (similar protein)
P55072
pchembl
7.620 (~24.0 nM)
Target protein
VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 464.57 Da
LogP (Crippen) 4.86
H-bond donors 2
H-bond acceptors 6
TPSA 95.63 Ų
Rotatable bonds 7
Aromatic rings 4 / 5
Heavy atoms 35
Fraction sp³ C 0.29
Formula C₂₈H₂₈N₆O

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 95.6
  • −1 ≤ LogP ≤ 5 4.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 464.6
  • LogP ≤ 5 4.86
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 95.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc2c(C(=O)NCCC#N)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChI 
InChI=1S/C28H28N6O/c1-19-17-23-21(27(35)30-16-8-15-29)12-7-14-25(23)34(19)28-32-24-13-6-5-11-22(24)26(33-28)31-18-20-9-3-2-4-10-20/h2-4,7,9-10,12,14,17H,5-6,8,11,13,16,18H2,1H3,(H,30,35)(H,31,32,33)
InChIKey 
CMXRAAJYBUFGGU-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)