Ligand profile

ZINC3416064

Virtual-screening candidate from ZINC.

Bound to: VK055_2229 — alkaline phosphatase H

Via homolog UniProt P10696 Formula C₁₄H₁₀BrN₃O₂
Tanimoto 1.00
Mol. weight 332.16 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3416064
UniProt (similar protein)
P10696
Tanimoto
1.000
Target protein
VK055_2229

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 332.16 Da
LogP (Crippen) 2.56
H-bond donors 3
H-bond acceptors 4
TPSA 62.39 Ų
Rotatable bonds 0
Aromatic rings 2 / 4
Heavy atoms 20
Fraction sp³ C 0.07
Formula C₁₄H₁₀BrN₃O₂

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 62.4
  • −1 ≤ LogP ≤ 5 2.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 332.2
  • LogP ≤ 5 2.56
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 62.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1Nc2ccc(Br)cc2[C@]12NNc1ccccc1O2
InChI 
InChI=1S/C14H10BrN3O2/c15-8-5-6-10-9(7-8)14(13(19)16-10)18-17-11-3-1-2-4-12(11)20-14/h1-7,17-18H,(H,16,19)/t14-/m1/s1
InChIKey 
LPLIRDQZBOMOQI-CQSZACIVSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1300370
Homolog
P10696

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_2229.

PDB 7

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

Ligand PDB entry

ChEMBL 27

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)