Ligand profile

ZINC1397726

Virtual-screening candidate from ZINC.

Bound to: VK055_2229 — alkaline phosphatase H

Via homolog UniProt P10696 Formula C₁₆H₁₂BrClN₂O
Tanimoto 0.78
Mol. weight 363.64 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1397726
UniProt (similar protein)
P10696
Tanimoto
0.780
Target protein
VK055_2229

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 363.64 Da
LogP (Crippen) 4.11
H-bond donors 1
H-bond acceptors 2
TPSA 41.46 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 21
Fraction sp³ C 0.12
Formula C₁₆H₁₂BrClN₂O

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 41.5
  • −1 ≤ LogP ≤ 5 4.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 363.6
  • LogP ≤ 5 4.11
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 41.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1NN=C(c2ccc(Br)cc2)C[C@H]1c1ccc(Cl)cc1
InChI 
InChI=1S/C16H12BrClN2O/c17-12-5-1-11(2-6-12)15-9-14(16(21)20-19-15)10-3-7-13(18)8-4-10/h1-8,14H,9H2,(H,20,21)/t14-/m0/s1
InChIKey 
HPCYQEAGRMZXIP-AWEZNQCLSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1302272
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)