Ligand profile

ZINC2023420

Virtual-screening candidate from ZINC.

Bound to: KP13_04981 — FMN-dependent NADH-azoreductase

Via homolog UniProt Q88IY3 Formula C₁₃H₈O₇S₂
Tanimoto 0.80
Mol. weight 340.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2023420
UniProt (similar protein)
Q88IY3
Tanimoto
0.800
Target protein
KP13_04981

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 340.33 Da
LogP (Crippen) 1.39
H-bond donors 2
H-bond acceptors 5
TPSA 125.81 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.00
Formula C₁₃H₈O₇S₂

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 125.8
  • −1 ≤ LogP ≤ 5 1.39
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 340.3
  • LogP ≤ 5 1.39
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 125.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1c2cc(S(=O)(=O)O)ccc2-c2ccc(S(=O)(=O)O)cc21
InChI 
InChI=1S/C13H8O7S2/c14-13-11-5-7(21(15,16)17)1-3-9(11)10-4-2-8(6-12(10)13)22(18,19)20/h1-6H,(H,15,16,17)(H,18,19,20)
InChIKey 
BIYCFCXLXCGDFY-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
AQN
Homolog
Q88IY3

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_04981.

PDB 13

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)