Ligand profile

ZINC8916385

Virtual-screening candidate from ZINC.

Bound to: VK055_3295 — glutamine synthetase, type I

Via homolog UniProt P9WN39 Formula C₁₉H₂₁Cl₂N₅O₂
Tanimoto 0.83
Mol. weight 422.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8916385
UniProt (similar protein)
P9WN39
Tanimoto
0.827
Target protein
VK055_3295

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 422.32 Da
LogP (Crippen) 2.78
H-bond donors 0
H-bond acceptors 7
TPSA 65.06 Ų
Rotatable bonds 3
Aromatic rings 3 / 4
Heavy atoms 28
Fraction sp³ C 0.42
Formula C₁₉H₂₁Cl₂N₅O₂

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 65.1
  • −1 ≤ LogP ≤ 5 2.78
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 422.3
  • LogP ≤ 5 2.78
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 65.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1c(N2CCCCC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChI 
InChI=1S/C19H21Cl2N5O2/c1-23-15-16(22-18(23)25-8-4-3-5-9-25)24(2)19(28)26(17(15)27)11-12-6-7-13(20)14(21)10-12/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKey 
ZRNHQZVUFGYKQN-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
1AZ
Homolog
P9WN39

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_3295.

PDB 10

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 2

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)