Ligand profile

CHEMBL5845840

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₃₃H₄₄N₆
pchembl 7.00 ~100.0 nM
Mol. weight 524.76 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5845840
UniProt (similar protein)
P55072
pchembl
7.000 (~100.0 nM)
Target protein
VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 524.76 Da
LogP (Crippen) 5.52
H-bond donors 2
H-bond acceptors 5
TPSA 61.33 Ų
Rotatable bonds 7
Aromatic rings 3 / 6
Heavy atoms 39
Fraction sp³ C 0.55
Formula C₃₃H₄₄N₆

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 5.52
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 524.8
  • LogP ≤ 5 5.52
  • 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 
Cc1ccc(N2CCC(NCC3(N4CCN(C(C)C)CC4)CCC3)CC2)cc1-c1cc2cc(C#N)ccc2[nH]1
InChI 
InChI=1S/C33H44N6/c1-24(2)37-15-17-39(18-16-37)33(11-4-12-33)23-35-28-9-13-38(14-10-28)29-7-5-25(3)30(21-29)32-20-27-19-26(22-34)6-8-31(27)36-32/h5-8,19-21,24,28,35-36H,4,9-18,23H2,1-3H3
InChIKey 
QFCUBSQXIPMETR-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
1138731
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)