Ligand profile

CHEMBL5198263

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₂₆H₂₈BN₅O₄
pchembl 7.14 ~72.4 nM
Mol. weight 485.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5198263
UniProt (similar protein)
P55072
pchembl
7.140 (~72.4 nM)
Target protein
VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 485.35 Da
LogP (Crippen) 2.19
H-bond donors 4
H-bond acceptors 8
TPSA 121.53 Ų
Rotatable bonds 8
Aromatic rings 4 / 5
Heavy atoms 36
Fraction sp³ C 0.27
Formula C₂₆H₂₈BN₅O₄

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 2.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 485.4
  • LogP ≤ 5 2.19
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 121.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCONC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCC2
InChI 
InChI=1S/C26H28BN5O4/c1-3-36-31-25(33)19-9-6-12-23-21(19)13-16(2)32(23)26-29-22-11-5-10-20(22)24(30-26)28-15-17-7-4-8-18(14-17)27(34)35/h4,6-9,12-14,34-35H,3,5,10-11,15H2,1-2H3,(H,31,33)(H,28,29,30)
InChIKey 
TZUNRWZLOLLLCQ-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)