Ligand profile

CHEMBL4445673

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₂₉H₃₈N₆
pchembl 7.58 ~26.3 nM
Mol. weight 470.67 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4445673
UniProt (similar protein)
P55072
pchembl
7.580 (~26.3 nM)
Target protein
VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 470.67 Da
LogP (Crippen) 4.29
H-bond donors 2
H-bond acceptors 5
TPSA 61.33 Ų
Rotatable bonds 7
Aromatic rings 3 / 5
Heavy atoms 35
Fraction sp³ C 0.48
Formula C₂₉H₃₈N₆

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 61.3
  • −1 ≤ LogP ≤ 5 4.29
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 470.7
  • LogP ≤ 5 4.29
  • 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(CCNC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)CC2)CC1
InChI 
InChI=1S/C29H38N6/c1-22(2)34-16-14-33(15-17-34)13-10-31-26-8-11-35(12-9-26)27-5-3-4-24(19-27)29-20-25-18-23(21-30)6-7-28(25)32-29/h3-7,18-20,22,26,31-32H,8-17H2,1-2H3
InChIKey 
NIPXJLUDQRAINK-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
1138707
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)