Ligand profile

CHEMBL5810576

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₂₆H₃₁N₅
pchembl 6.89 ~128.8 nM
Mol. weight 413.57 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5810576
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 413.57 Da
LogP (Crippen) 4.36
H-bond donors 2
H-bond acceptors 4
TPSA 58.09 Ų
Rotatable bonds 4
Aromatic rings 3 / 5
Heavy atoms 31
Fraction sp³ C 0.42
Formula C₂₆H₃₁N₅

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 58.1
  • −1 ≤ LogP ≤ 5 4.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 413.6
  • LogP ≤ 5 4.36
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 58.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1CCC(NC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)CC2)CC1
InChI 
InChI=1S/C26H31N5/c1-30-11-7-22(8-12-30)28-23-9-13-31(14-10-23)24-4-2-3-20(16-24)26-17-21-15-19(18-27)5-6-25(21)29-26/h2-6,15-17,22-23,28-29H,7-14H2,1H3
InChIKey 
SSAKADPATBSGKC-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
1138747
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)