Ligand profile

CHEMBL4862740

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₂₅H₂₈BN₅O₄S
pchembl 7.34 ~45.7 nM
Mol. weight 505.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4862740
UniProt (similar protein)
P55072
pchembl
7.340 (~45.7 nM)
Target protein
VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 505.41 Da
LogP (Crippen) 2.27
H-bond donors 4
H-bond acceptors 8
TPSA 129.37 Ų
Rotatable bonds 7
Aromatic rings 4 / 5
Heavy atoms 36
Fraction sp³ C 0.28
Formula C₂₅H₂₈BN₅O₄S

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 129.4
  • −1 ≤ LogP ≤ 5 2.27
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 505.4
  • LogP ≤ 5 2.27
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 129.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCCC2
InChI 
InChI=1S/C25H28BN5O4S/c1-16-13-20-22(30-36(2,34)35)11-6-12-23(20)31(16)25-28-21-10-4-3-9-19(21)24(29-25)27-15-17-7-5-8-18(14-17)26(32)33/h5-8,11-14,30,32-33H,3-4,9-10,15H2,1-2H3,(H,27,28,29)
InChIKey 
JCQNATXJTWYQFK-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)