Ligand profile

CHEMBL4451017

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₂₆H₂₇N₅O₃S
pchembl 7.46 ~34.7 nM
Mol. weight 489.60 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4451017
UniProt (similar protein)
P55072
pchembl
7.460 (~34.7 nM)
Target protein
VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 489.60 Da
LogP (Crippen) 4.32
H-bond donors 2
H-bond acceptors 7
TPSA 98.14 Ų
Rotatable bonds 7
Aromatic rings 4 / 6
Heavy atoms 35
Fraction sp³ C 0.31
Formula C₂₆H₂₇N₅O₃S

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 98.1
  • −1 ≤ LogP ≤ 5 4.32
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 489.6
  • LogP ≤ 5 4.32
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 98.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc2c(NS(=O)(=O)C3CC3)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
InChI 
InChI=1S/C26H27N5O3S/c1-17-14-20-23(30-35(32,33)19-10-11-19)8-5-9-24(20)31(17)26-28-22-12-13-34-16-21(22)25(29-26)27-15-18-6-3-2-4-7-18/h2-9,14,19,30H,10-13,15-16H2,1H3,(H,27,28,29)
InChIKey 
FPPPHNCWCGAPSO-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)