Ligand profile

CHEMBL5189708

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₂₆H₂₅N₅O₂
pchembl 7.58 ~26.3 nM
Mol. weight 439.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5189708
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 439.52 Da
LogP (Crippen) 4.66
H-bond donors 3
H-bond acceptors 6
TPSA 92.07 Ų
Rotatable bonds 6
Aromatic rings 4 / 5
Heavy atoms 33
Fraction sp³ C 0.19
Formula C₂₆H₂₅N₅O₂

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 92.1
  • −1 ≤ LogP ≤ 5 4.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 439.5
  • LogP ≤ 5 4.66
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 92.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(O)c3)n1)CCC2
InChI 
InChI=1S/C26H25N5O2/c1-3-24(33)28-22-11-6-12-23-20(22)13-16(2)31(23)26-29-21-10-5-9-19(21)25(30-26)27-15-17-7-4-8-18(32)14-17/h3-4,6-8,11-14,32H,1,5,9-10,15H2,2H3,(H,28,33)(H,27,29,30)
InChIKey 
MCWMZZGMISUOPQ-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
Curation
pdb_similarity_tanimoto
Binding sites
PF00004' 'PF17862

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)