Ligand profile

ZINC257347676

Virtual-screening candidate from ZINC.

Bound to: KP13_05490 — Flavodoxin-like fold family protein

Via homolog UniProt C0STY1 Formula C₁₇H₁₄N₂O₄S
Tanimoto 0.67
Mol. weight 342.38 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC257347676
UniProt (similar protein)
C0STY1
Tanimoto
0.667
Target protein
KP13_05490

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 342.38 Da
LogP (Crippen) 4.51
H-bond donors 1
H-bond acceptors 5
TPSA 88.32 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 24
Fraction sp³ C 0.06
Formula C₁₇H₁₄N₂O₄S

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 88.3
  • −1 ≤ LogP ≤ 5 4.51
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 342.4
  • LogP ≤ 5 4.51
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 88.3
PAINS Alert

Matches PAINS filter: azo_A(324). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)c2ccccc12
InChI 
InChI=1S/C17H14N2O4S/c1-23-17-11-10-16(14-4-2-3-5-15(14)17)19-18-12-6-8-13(9-7-12)24(20,21)22/h2-11H,1H3,(H,20,21,22)
InChIKey 
POEVDVUGSKDMRB-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
ORI
Homolog
C0STY1

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_05490.

PDB 9

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)