Ligand profile

ZINC3843434

Virtual-screening candidate from ZINC.

Bound to: KP13_03365 — putative biotin sulfoxide reductase

Via homolog UniProt P80563 Formula C₁₂H₈O₄S₂
Tanimoto 0.50
Mol. weight 280.33 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3843434
UniProt (similar protein)
P80563
Tanimoto
0.500
Target protein
KP13_03365

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 280.33 Da
LogP (Crippen) 3.12
H-bond donors 4
H-bond acceptors 6
TPSA 80.92 Ų
Rotatable bonds 0
Aromatic rings 2 / 3
Heavy atoms 18
Fraction sp³ C 0.00
Formula C₁₂H₈O₄S₂

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 80.9
  • −1 ≤ LogP ≤ 5 3.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 280.3
  • LogP ≤ 5 3.12
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 80.9
PAINS Alert

Matches PAINS filter: catechol_A(92). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1cc2c(cc1O)Sc1cc(O)c(O)cc1S2
InChI 
InChI=1S/C12H8O4S2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4,13-16H
InChIKey 
KPWWYSXDMXFVIW-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
BTT
Homolog
P80563

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_03365.

PDB 13

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

Ligand PDB entry

ZINC 44

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

Compound Similarity (Tanimoto)