Ligand profile

CHEMBL4461505

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₂₄H₂₅N₅O₃S
pchembl 7.44 ~36.3 nM
Mol. weight 463.56 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4461505
UniProt (similar protein)
P55072
pchembl
7.440 (~36.3 nM)
Target protein
VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 463.56 Da
LogP (Crippen) 3.79
H-bond donors 2
H-bond acceptors 7
TPSA 98.14 Ų
Rotatable bonds 6
Aromatic rings 4 / 5
Heavy atoms 33
Fraction sp³ C 0.25
Formula C₂₄H₂₅N₅O₃S

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 3.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 463.6
  • LogP ≤ 5 3.79
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 98.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
InChI 
InChI=1S/C24H25N5O3S/c1-16-13-18-21(28-33(2,30)31)9-6-10-22(18)29(16)24-26-20-11-12-32-15-19(20)23(27-24)25-14-17-7-4-3-5-8-17/h3-10,13,28H,11-12,14-15H2,1-2H3,(H,25,26,27)
InChIKey 
DOPQVYNFNYFQBW-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)