Ligand profile

CHEMBL6064283

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₃₂H₄₂N₆
pchembl 7.82 ~15.1 nM
Mol. weight 510.73 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6064283
UniProt (similar protein)
P55072
pchembl
7.820 (~15.1 nM)
Target protein
VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 510.73 Da
LogP (Crippen) 5.21
H-bond donors 2
H-bond acceptors 5
TPSA 61.33 Ų
Rotatable bonds 7
Aromatic rings 3 / 6
Heavy atoms 38
Fraction sp³ C 0.53
Formula C₃₂H₄₂N₆

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 61.3
  • −1 ≤ LogP ≤ 5 5.21
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 510.7
  • LogP ≤ 5 5.21
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 61.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)N1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(C#N)ccc6[nH]5)c4)CC3)CCC2)CC1
InChI 
InChI=1S/C32H42N6/c1-24(2)36-15-17-38(18-16-36)32(11-4-12-32)23-34-28-9-13-37(14-10-28)29-6-3-5-26(20-29)31-21-27-19-25(22-33)7-8-30(27)35-31/h3,5-8,19-21,24,28,34-35H,4,9-18,23H2,1-2H3
InChIKey 
XAHDAXILCARPBM-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
1138703
Curation
pdb_similarity_tanimoto
Binding sites
PF00004

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)