Ligand profile

ZINC13095780

Virtual-screening candidate from ZINC.

Bound to: KP13_00619 — Phosphatase

Via homolog UniProt P34913 Formula C₂₀H₂₅N₃O₅S₂
Tanimoto 0.78
Mol. weight 451.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13095780
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 451.57 Da
LogP (Crippen) 1.99
H-bond donors 2
H-bond acceptors 5
TPSA 126.64 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 30
Fraction sp³ C 0.35
Formula C₂₀H₂₅N₃O₅S₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 126.6
  • −1 ≤ LogP ≤ 5 1.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 451.6
  • LogP ≤ 5 1.99
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 126.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c(C)c1
InChI 
InChI=1S/C20H25N3O5S2/c1-14-3-8-19(15(2)13-14)30(27,28)23-11-9-16(10-12-23)20(24)22-17-4-6-18(7-5-17)29(21,25)26/h3-8,13,16H,9-12H2,1-2H3,(H,22,24)(H2,21,25,26)
InChIKey 
JVLGSGOTBRTJHZ-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)