Ligand profile

ZINC3843497

Virtual-screening candidate from ZINC.

Bound to: VK055_1018 — glutamate dehydrogenase

Via homolog UniProt P00366 Formula C₁₃H₈Cl₄O₄
Tanimoto 0.76
Mol. weight 370.01 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3843497
UniProt (similar protein)
P00366
Tanimoto
0.762
Target protein
VK055_1018

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 370.01 Da
LogP (Crippen) 4.71
H-bond donors 4
H-bond acceptors 4
TPSA 80.92 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.08
Formula C₁₃H₈Cl₄O₄

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 80.9
  • −1 ≤ LogP ≤ 5 4.71
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 370.0
  • LogP ≤ 5 4.71
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 80.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1c(Cl)cc(Cl)c(O)c1Cc1c(O)c(Cl)cc(Cl)c1O
InChI 
InChI=1S/C13H8Cl4O4/c14-6-2-7(15)11(19)4(10(6)18)1-5-12(20)8(16)3-9(17)13(5)21/h2-3,18-21H,1H2
InChIKey 
KIGFURIIQCGBCG-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
H3P
Homolog
P00366

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_1018.

PDB 6

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)