Ligand profile

ZINC15016055

Virtual-screening candidate from ZINC.

Bound to: VK055_1018 — glutamate dehydrogenase

Via homolog UniProt P00366 Formula C₁₇H₁₄BrNO₄
Tanimoto 0.56
Mol. weight 376.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC15016055
UniProt (similar protein)
P00366
Tanimoto
0.560
Target protein
VK055_1018

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 376.21 Da
LogP (Crippen) 3.66
H-bond donors 2
H-bond acceptors 4
TPSA 67.79 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 23
Fraction sp³ C 0.12
Formula C₁₇H₁₄BrNO₄

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 67.8
  • −1 ≤ LogP ≤ 5 3.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 376.2
  • LogP ≤ 5 3.66
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 67.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc(OC)c1O
InChI 
InChI=1S/C17H14BrNO4/c1-22-14-6-9(7-15(23-2)16(14)20)5-12-11-8-10(18)3-4-13(11)19-17(12)21/h3-8,20H,1-2H3,(H,19,21)/b12-5-
InChIKey 
XNAPTDHIYFVBNE-XGICHPGQSA-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)