Ligand profile

DSS

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_01972 — FKBP-type 16 kDa peptidyl-prolyl cis-trans isomerase

Via homolog PDB 1d7i UniProt P62942 Formula C₃H₈OS₂
Mol. weight 124.23 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
DSS
PDB
1d7i
UniProt (similar protein)
P62942
Target protein
KP13_01972

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 124.23 Da
LogP (Crippen) 0.69
H-bond donors 0
H-bond acceptors 2
TPSA 17.07 Ų
Rotatable bonds 2
Aromatic rings 0 / 0
Heavy atoms 6
Fraction sp³ C 1.00
Formula C₃H₈OS₂

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 17.1
  • −1 ≤ LogP ≤ 5 0.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 124.2
  • LogP ≤ 5 0.69
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 17.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CSC[S@@](=O)C
InChI 
InChI=1S/C3H8OS2/c1-5-3-6(2)4/h3H2,1-2H3/t6-/m0/s1
InChIKey 
OTKFCIVOVKCFHR-LURJTMIESA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00254

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_01972.

PDB 24

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 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)