Ligand profile

CHEMBL5184774

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₂₈H₂₅N₅O₃
pchembl 7.31 ~49.0 nM
Mol. weight 479.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5184774
UniProt (similar protein)
P55072
pchembl
7.310 (~49.0 nM)
Target protein
VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 479.54 Da
LogP (Crippen) 5.38
H-bond donors 3
H-bond acceptors 7
TPSA 105.21 Ų
Rotatable bonds 6
Aromatic rings 5 / 6
Heavy atoms 36
Fraction sp³ C 0.18
Formula C₂₈H₂₅N₅O₃

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 105.2
  • −1 ≤ LogP ≤ 5 5.38
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 479.5
  • LogP ≤ 5 5.38
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 105.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc2c(NC(=O)c3ccco3)cccc2n1-c1nc2c(c(NCc3cccc(O)c3)n1)CCC2
InChI 
InChI=1S/C28H25N5O3/c1-17-14-21-23(30-27(35)25-12-5-13-36-25)10-4-11-24(21)33(17)28-31-22-9-3-8-20(22)26(32-28)29-16-18-6-2-7-19(34)15-18/h2,4-7,10-15,34H,3,8-9,16H2,1H3,(H,30,35)(H,29,31,32)
InChIKey 
GILMXGBUULNYQP-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)