Ligand profile

ZINC221682142

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P62937 Formula C₁₀H₈ClN₃S₂
Tanimoto 0.70
Mol. weight 269.78 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC221682142
UniProt (similar protein)
P62937
Tanimoto
0.698
Target protein
KP13_00717

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 269.78 Da
LogP (Crippen) 3.61
H-bond donors 2
H-bond acceptors 3
TPSA 36.95 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.00
Formula C₁₀H₈ClN₃S₂

Drug-likeness

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

Permeability proxy High

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 37.0
  • −1 ≤ LogP ≤ 5 3.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 269.8
  • LogP ≤ 5 3.61
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 37.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
S=C(Nc1ccc(Cl)cc1)Nc1nccs1
InChI 
InChI=1S/C10H8ClN3S2/c11-7-1-3-8(4-2-7)13-9(15)14-10-12-5-6-16-10/h1-6H,(H2,12,13,14,15)
InChIKey 
MXLMFXODEAYZFA-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)