Ligand profile

ZINC3895982

Virtual-screening candidate from ZINC.

Bound to: KP13_04098 — FMN-dependent NADH-azoreductase 4

Via homolog UniProt C0STY1 Formula C₁₈H₁₇N₃O₃S
Tanimoto 0.67
Mol. weight 355.42 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3895982
UniProt (similar protein)
C0STY1
Tanimoto
0.667
Target protein
KP13_04098

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 355.42 Da
LogP (Crippen) 4.57
H-bond donors 1
H-bond acceptors 5
TPSA 82.33 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.11
Formula C₁₈H₁₇N₃O₃S

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 82.3
  • −1 ≤ LogP ≤ 5 4.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 355.4
  • LogP ≤ 5 4.57
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 82.3
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 
CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)c2ccccc12
InChI 
InChI=1S/C18H17N3O3S/c1-21(2)18-12-11-17(15-5-3-4-6-16(15)18)20-19-13-7-9-14(10-8-13)25(22,23)24/h3-12H,1-2H3,(H,22,23,24)/b20-19+
InChIKey 
SBERNLZHGUBTKR-FMQUCBEESA-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_04098.

PDB 11

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)