Ligand profile

ZINC198557392

Virtual-screening candidate from ZINC.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₂₄H₂₂N₆O
Tanimoto 0.82
Mol. weight 410.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC198557392
UniProt (similar protein)
P55072
Tanimoto
0.821
Target protein
VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 410.48 Da
LogP (Crippen) 4.48
H-bond donors 2
H-bond acceptors 7
TPSA 90.88 Ų
Rotatable bonds 5
Aromatic rings 5 / 5
Heavy atoms 31
Fraction sp³ C 0.12
Formula C₂₄H₂₂N₆O

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 90.9
  • −1 ≤ LogP ≤ 5 4.48
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 410.5
  • LogP ≤ 5 4.48
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 90.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4c(C)cccc43)nc12
InChI 
InChI=1S/C24H22N6O/c1-15-8-6-12-18-20(15)27-23(25)30(18)24-28-21-17(11-7-13-19(21)31-2)22(29-24)26-14-16-9-4-3-5-10-16/h3-13H,14H2,1-2H3,(H2,25,27)(H,26,28,29)
InChIKey 
PRTWTRDXRFPANP-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL3746912
Homolog
P55072

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 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)