Ligand profile

CHEMBL5870048

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₂₇H₃₆N₄
pchembl 6.89 ~128.8 nM
Mol. weight 416.61 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5870048
UniProt (similar protein)
P55072
pchembl
6.890 (~128.8 nM)
Target protein
VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 416.61 Da
LogP (Crippen) 5.27
H-bond donors 2
H-bond acceptors 3
TPSA 34.30 Ų
Rotatable bonds 5
Aromatic rings 3 / 5
Heavy atoms 31
Fraction sp³ C 0.48
Formula C₂₇H₃₆N₄

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 34.3
  • −1 ≤ LogP ≤ 5 5.27
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 416.6
  • LogP ≤ 5 5.27
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 34.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)N1CCC(NC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1
InChI 
InChI=1S/C27H36N4/c1-20(2)30-14-10-23(11-15-30)28-24-12-16-31(17-13-24)25-8-5-7-21(18-25)27-19-22-6-3-4-9-26(22)29-27/h3-9,18-20,23-24,28-29H,10-17H2,1-2H3
InChIKey 
ZFYKCYOBDRFKLU-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
1138745
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)