Ligand profile

ZINC24978501

Virtual-screening candidate from ZINC.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₁₆H₁₂ClN₃O₂
Tanimoto 0.84
Mol. weight 313.74 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC24978501
UniProt (similar protein)
P55072
Tanimoto
0.844
Target protein
VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 313.74 Da
LogP (Crippen) 3.44
H-bond donors 2
H-bond acceptors 3
TPSA 81.99 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.06
Formula C₁₆H₁₂ClN₃O₂

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 82.0
  • −1 ≤ LogP ≤ 5 3.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 313.7
  • LogP ≤ 5 3.44
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 82.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#CCC(=O)Nc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
InChI 
InChI=1S/C16H12ClN3O2/c17-12-3-7-14(8-4-12)20-16(22)11-1-5-13(6-2-11)19-15(21)9-10-18/h1-8H,9H2,(H,19,21)(H,20,22)
InChIKey 
JZLVOGMIJPABIC-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
ELN
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)