Ligand profile

CHEMBL4846448

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₂₅H₂₄BN₅O₄
pchembl 7.50 ~31.6 nM
Mol. weight 469.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4846448
UniProt (similar protein)
P55072
pchembl
7.500 (~31.6 nM)
Target protein
VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 469.31 Da
LogP (Crippen) 1.99
H-bond donors 4
H-bond acceptors 8
TPSA 121.53 Ų
Rotatable bonds 7
Aromatic rings 4 / 4
Heavy atoms 35
Fraction sp³ C 0.16
Formula C₂₅H₂₄BN₅O₄

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 121.5
  • −1 ≤ LogP ≤ 5 1.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 469.3
  • LogP ≤ 5 1.99
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 121.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC#CC(=O)Nc1cccc2c1cc(C)n2-c1ncc(OC)c(NCc2cccc(B(O)O)c2)n1
InChI 
InChI=1S/C25H24BN5O4/c1-4-7-23(32)29-20-10-6-11-21-19(20)12-16(2)31(21)25-28-15-22(35-3)24(30-25)27-14-17-8-5-9-18(13-17)26(33)34/h5-6,8-13,15,33-34H,14H2,1-3H3,(H,29,32)(H,27,28,30)
InChIKey 
BRSPBRRXFQQUQG-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)