Ligand profile

ZINC13137168

Virtual-screening candidate from ZINC.

Bound to: KP13_00619 — Phosphatase

Via homolog UniProt P34913 Formula C₂₁H₂₆N₂O₄S
Tanimoto 0.78
Mol. weight 402.52 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13137168
UniProt (similar protein)
P34913
Tanimoto
0.784
Target protein
KP13_00619

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 402.52 Da
LogP (Crippen) 3.35
H-bond donors 1
H-bond acceptors 4
TPSA 75.71 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 28
Fraction sp³ C 0.38
Formula C₂₁H₂₆N₂O₄S

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 75.7
  • −1 ≤ LogP ≤ 5 3.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 402.5
  • LogP ≤ 5 3.35
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 75.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChI 
InChI=1S/C21H26N2O4S/c1-15-4-9-20(16(2)14-15)28(25,26)23-12-10-17(11-13-23)21(24)22-18-5-7-19(27-3)8-6-18/h4-9,14,17H,10-13H2,1-3H3,(H,22,24)
InChIKey 
VHBFCSBJPSPTMJ-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
CHEMBL2313193
Homolog
P34913

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_00619.

PDB 104

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)