Ligand profile

CHEMBL4847081

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₂₆H₂₄BN₅O₅
pchembl 7.01 ~97.7 nM
Mol. weight 497.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4847081
UniProt (similar protein)
P55072
pchembl
7.010 (~97.7 nM)
Target protein
VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 497.32 Da
LogP (Crippen) 2.87
H-bond donors 4
H-bond acceptors 9
TPSA 134.67 Ų
Rotatable bonds 8
Aromatic rings 5 / 5
Heavy atoms 37
Fraction sp³ C 0.12
Formula C₂₆H₂₄BN₅O₅

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 134.7
  • −1 ≤ LogP ≤ 5 2.87
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 497.3
  • LogP ≤ 5 2.87
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 134.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cnc(-n2c(C)cc3c(NC(=O)c4ccco4)cccc32)nc1NCc1cccc(B(O)O)c1
InChI 
InChI=1S/C26H24BN5O5/c1-16-12-19-20(30-25(33)22-10-5-11-37-22)8-4-9-21(19)32(16)26-29-15-23(36-2)24(31-26)28-14-17-6-3-7-18(13-17)27(34)35/h3-13,15,34-35H,14H2,1-2H3,(H,30,33)(H,28,29,31)
InChIKey 
PWKWOWJJWMGZJN-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)