Ligand profile

ZINC5567094

Virtual-screening candidate from ZINC.

Bound to: VK055_1018 — glutamate dehydrogenase

Via homolog UniProt P00366 Formula C₁₁H₆Br₂N₂O₄
Tanimoto 0.59
Mol. weight 389.99 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5567094
UniProt (similar protein)
P00366
Tanimoto
0.585
Target protein
VK055_1018

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 389.99 Da
LogP (Crippen) 1.67
H-bond donors 3
H-bond acceptors 4
TPSA 95.50 Ų
Rotatable bonds 1
Aromatic rings 1 / 2
Heavy atoms 19
Fraction sp³ C 0.00
Formula C₁₁H₆Br₂N₂O₄

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 95.5
  • −1 ≤ LogP ≤ 5 1.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 390.0
  • LogP ≤ 5 1.67
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 95.5
PAINS Alert

Matches PAINS filter: ene_six_het_A(483). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1NC(=O)C(=Cc2cc(Br)c(O)c(Br)c2)C(=O)N1
InChI 
InChI=1S/C11H6Br2N2O4/c12-6-2-4(3-7(13)8(6)16)1-5-9(17)14-11(19)15-10(5)18/h1-3,16H,(H2,14,15,17,18,19)
InChIKey 
AMNDXUMFUGWIND-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
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)