Ligand profile

ZINC242063

Virtual-screening candidate from ZINC.

Bound to: KP13_04229 — Aquaporin Z

Via homolog UniProt P55088 Formula C₁₅H₁₅N₃O₄S
Tanimoto 0.80
Mol. weight 333.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC242063
UniProt (similar protein)
P55088
Tanimoto
0.800
Target protein
KP13_04229

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 333.37 Da
LogP (Crippen) 1.54
H-bond donors 3
H-bond acceptors 4
TPSA 118.36 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.07
Formula C₁₅H₁₅N₃O₄S

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 118.4
  • −1 ≤ LogP ≤ 5 1.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 333.4
  • LogP ≤ 5 1.54
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 118.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)Nc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChI 
InChI=1S/C15H15N3O4S/c1-10(19)17-12-4-2-11(3-5-12)15(20)18-13-6-8-14(9-7-13)23(16,21)22/h2-9H,1H3,(H,17,19)(H,18,20)(H2,16,21,22)
InChIKey 
JOXKNBJYSZIQHU-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
CHEMBL687
Homolog
P55088

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_04229.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 11

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)