Ligand profile

ZINC96481959

Virtual-screening candidate from ZINC.

Bound to: VK055_1018 — glutamate dehydrogenase

Via homolog UniProt P00366 Formula C₁₅H₉Br₂NO₃
Tanimoto 0.69
Mol. weight 411.05 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96481959
UniProt (similar protein)
P00366
Tanimoto
0.689
Target protein
VK055_1018

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 411.05 Da
LogP (Crippen) 4.12
H-bond donors 3
H-bond acceptors 3
TPSA 69.56 Ų
Rotatable bonds 1
Aromatic rings 2 / 3
Heavy atoms 21
Fraction sp³ C 0.00
Formula C₁₅H₉Br₂NO₃

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 69.6
  • −1 ≤ LogP ≤ 5 4.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 411.0
  • LogP ≤ 5 4.12
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 69.6
PAINS Alert

Matches PAINS filter: catechol_A(92). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1Nc2ccc(Br)cc2/C1=C\c1cc(O)c(O)c(Br)c1
InChI 
InChI=1S/C15H9Br2NO3/c16-8-1-2-12-9(6-8)10(15(21)18-12)3-7-4-11(17)14(20)13(19)5-7/h1-6,19-20H,(H,18,21)/b10-3+
InChIKey 
GPKLWRHHVIBYEO-XCVCLJGOSA-N

Provenance

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

Method
LigQ nearest_k
Query
GWD
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)