Ligand profile

ZINC2031151

Virtual-screening candidate from ZINC.

Bound to: KP13_00717 — Peptidyl-prolyl cis-trans isomerase A

Via homolog UniProt P62937 Formula C₁₅H₁₂ClN₃O₄S₃
Tanimoto 0.77
Mol. weight 429.93 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2031151
UniProt (similar protein)
P62937
Tanimoto
0.767
Target protein
KP13_00717

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 429.93 Da
LogP (Crippen) 3.40
H-bond donors 2
H-bond acceptors 6
TPSA 105.23 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.00
Formula C₁₅H₁₂ClN₃O₄S₃

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 105.2
  • −1 ≤ LogP ≤ 5 3.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 429.9
  • LogP ≤ 5 3.40
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 105.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)cc1
InChI 
InChI=1S/C15H12ClN3O4S3/c16-11-1-5-13(6-2-11)25(20,21)18-12-3-7-14(8-4-12)26(22,23)19-15-17-9-10-24-15/h1-10,18H,(H,17,19)
InChIKey 
YNCBMFTVYKHEGG-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
CHEMBL489041
Homolog
P62937

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_00717.

PDB 40

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)