Ligand profile

ZINC916069327

Virtual-screening candidate from ZINC.

Bound to: KP13_00619 — Phosphatase

Via homolog UniProt P34913 Formula C₂₃H₂₉N₃O₅S
Tanimoto 0.75
Mol. weight 459.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC916069327
UniProt (similar protein)
P34913
Tanimoto
0.755
Target protein
KP13_00619

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 459.57 Da
LogP (Crippen) 3.91
H-bond donors 2
H-bond acceptors 5
TPSA 104.81 Ų
Rotatable bonds 6
Aromatic rings 2 / 3
Heavy atoms 32
Fraction sp³ C 0.39
Formula C₂₃H₂₉N₃O₅S

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 104.8
  • −1 ≤ LogP ≤ 5 3.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 459.6
  • LogP ≤ 5 3.91
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 104.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChI 
InChI=1S/C23H29N3O5S/c1-4-31-23(28)25-20-8-6-19(7-9-20)24-22(27)18-11-13-26(14-12-18)32(29,30)21-10-5-16(2)15-17(21)3/h5-10,15,18H,4,11-14H2,1-3H3,(H,24,27)(H,25,28)
InChIKey 
CXLRJAZGPXRHIX-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)