Ligand profile

ZINC33504348

Virtual-screening candidate from ZINC.

Bound to: VK055_2839 — fructose-1-6-bisphosphatase family protein

Via homolog UniProt P09467 Formula C₁₂H₈BrClN₂O
Tanimoto 0.61
Mol. weight 311.57 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC33504348
UniProt (similar protein)
P09467
Tanimoto
0.614
Target protein
VK055_2839

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 311.57 Da
LogP (Crippen) 3.75
H-bond donors 1
H-bond acceptors 2
TPSA 41.99 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.00
Formula C₁₂H₈BrClN₂O

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 42.0
  • −1 ≤ LogP ≤ 5 3.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 311.6
  • LogP ≤ 5 3.75
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 42.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1cc(Br)ccn1)c1ccc(Cl)cc1
InChI 
InChI=1S/C12H8BrClN2O/c13-9-5-6-15-11(7-9)16-12(17)8-1-3-10(14)4-2-8/h1-7H,(H,15,16,17)
InChIKey 
HSCGOSATFGFJNK-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
94G
Homolog
P09467

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_2839.

PDB 35

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

Ligand PDB entry

ChEMBL 100

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)