Ligand profile

ZINC72149792

Virtual-screening candidate from ZINC.

Bound to: VK055_0034 — CDP-diacylglycerol--glycerol-3-phosphate 3-phosphatidyltransferase

Via homolog UniProt O14735 Formula C₁₉H₂₀N₈
Tanimoto 0.51
Mol. weight 360.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC72149792
UniProt (similar protein)
O14735
Tanimoto
0.506
Target protein
VK055_0034

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 360.43 Da
LogP (Crippen) 2.65
H-bond donors 2
H-bond acceptors 8
TPSA 93.44 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 27
Fraction sp³ C 0.21
Formula C₁₉H₂₀N₈

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 93.4
  • −1 ≤ LogP ≤ 5 2.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 360.4
  • LogP ≤ 5 2.65
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 93.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cnccc1NCCNc1nc(-c2cccnc2)nc2c1cnn2C
InChI 
InChI=1S/C19H20N8/c1-13-10-21-7-5-16(13)22-8-9-23-18-15-12-24-27(2)19(15)26-17(25-18)14-4-3-6-20-11-14/h3-7,10-12H,8-9H2,1-2H3,(H,21,22)(H,23,25,26)
InChIKey 
NORPXSLNJVAVFY-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
DXH
Homolog
O14735

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_0034.

ChEMBL 3

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

Compound Potency (pchembl)

ZINC 5

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

Compound Similarity (Tanimoto)