Ligand profile

ZINC1563755

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P62937 Formula C₆H₁₀N₄O₄S₂
Tanimoto 0.70
Mol. weight 266.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1563755
UniProt (similar protein)
P62937
Tanimoto
0.696
Target protein
KP13_00717

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 266.30 Da
LogP (Crippen) -2.01
H-bond donors 4
H-bond acceptors 6
TPSA 144.38 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.00
Formula C₆H₁₀N₄O₄S₂

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 144.4
  • −1 ≤ LogP ≤ 5 -2.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 266.3
  • LogP ≤ 5 -2.01
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 144.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NNS(=O)(=O)c1cccc(S(=O)(=O)NN)c1
InChI 
InChI=1S/C6H10N4O4S2/c7-9-15(11,12)5-2-1-3-6(4-5)16(13,14)10-8/h1-4,9-10H,7-8H2
InChIKey 
LDVAXRWOGUHMKM-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
WM3
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)