Ligand profile

CHEMBL4558932

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₂₇H₂₅N₅O
pchembl 7.42 ~38.0 nM
Mol. weight 435.53 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4558932
UniProt (similar protein)
P55072
pchembl
7.420 (~38.0 nM)
Target protein
VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 435.53 Da
LogP (Crippen) 4.79
H-bond donors 2
H-bond acceptors 5
TPSA 71.84 Ų
Rotatable bonds 5
Aromatic rings 4 / 5
Heavy atoms 33
Fraction sp³ C 0.22
Formula C₂₇H₂₅N₅O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 71.8
  • −1 ≤ LogP ≤ 5 4.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 435.5
  • LogP ≤ 5 4.79
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 71.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChI 
InChI=1S/C27H25N5O/c1-3-25(33)29-23-14-9-15-24-21(23)16-18(2)32(24)27-30-22-13-8-7-12-20(22)26(31-27)28-17-19-10-5-4-6-11-19/h1,4-6,9-11,14-16H,7-8,12-13,17H2,2H3,(H,29,33)(H,28,30,31)
InChIKey 
RKCSJJATGAWCBK-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)