Ligand profile

CHEMBL5798108

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₃₁H₄₀N₆O
pchembl 6.96 ~109.6 nM
Mol. weight 512.70 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5798108
UniProt (similar protein)
P55072
pchembl
6.960 (~109.6 nM)
Target protein
VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 512.70 Da
LogP (Crippen) 4.06
H-bond donors 2
H-bond acceptors 6
TPSA 70.56 Ų
Rotatable bonds 7
Aromatic rings 3 / 6
Heavy atoms 38
Fraction sp³ C 0.52
Formula C₃₁H₄₀N₆O

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 70.6
  • −1 ≤ LogP ≤ 5 4.06
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 512.7
  • LogP ≤ 5 4.06
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 70.6
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)COC2)CC1
InChI 
InChI=1S/C31H40N6O/c1-23(2)35-12-14-37(15-13-35)31(21-38-22-31)20-33-27-8-10-36(11-9-27)28-5-3-4-25(17-28)30-18-26-16-24(19-32)6-7-29(26)34-30/h3-7,16-18,23,27,33-34H,8-15,20-22H2,1-2H3
InChIKey 
RHUXWJVTIBESDZ-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
1138735
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)