Ligand profile

ZINC1397707

Virtual-screening candidate from ZINC.

Bound to: VK055_2229 — alkaline phosphatase H

Via homolog UniProt P10696 Formula C₁₉H₁₉ClN₂O
Tanimoto 0.79
Mol. weight 326.83 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1397707
UniProt (similar protein)
P10696
Tanimoto
0.786
Target protein
VK055_2229

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 326.83 Da
LogP (Crippen) 4.47
H-bond donors 1
H-bond acceptors 2
TPSA 41.46 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 23
Fraction sp³ C 0.26
Formula C₁₉H₁₉ClN₂O

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 4.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 326.8
  • LogP ≤ 5 4.47
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 41.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)c1ccc([C@H]2CC(c3ccc(Cl)cc3)=NNC2=O)cc1
InChI 
InChI=1S/C19H19ClN2O/c1-12(2)13-3-5-14(6-4-13)17-11-18(21-22-19(17)23)15-7-9-16(20)10-8-15/h3-10,12,17H,11H2,1-2H3,(H,22,23)/t17-/m1/s1
InChIKey 
NORXSDZZFKXNPM-QGZVFWFLSA-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)