Ligand profile

ZINC100056740

Virtual-screening candidate from ZINC.

Bound to: KP13_04981 — FMN-dependent NADH-azoreductase

Via homolog UniProt Q9I5F3 Formula C₁₇H₁₅N₃O₆
Tanimoto 1.00
Mol. weight 357.32 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100056740
UniProt (similar protein)
Q9I5F3
Tanimoto
1.000
Target protein
KP13_04981

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 357.32 Da
LogP (Crippen) 0.81
H-bond donors 4
H-bond acceptors 6
TPSA 145.16 Ų
Rotatable bonds 7
Aromatic rings 1 / 2
Heavy atoms 26
Fraction sp³ C 0.12
Formula C₁₇H₁₅N₃O₆

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 145.2
  • −1 ≤ LogP ≤ 5 0.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 357.3
  • LogP ≤ 5 0.81
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 145.2
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCNC(=O)c1ccc(N/N=C2\C=CC(=O)C(C(=O)O)=C2)cc1
InChI 
InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,19H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-12+
InChIKey 
KONZVQJABTUMFX-UDWIEESQSA-N

Provenance

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

Method
LigQ nearest_k
Query
BLQ
Homolog
Q9I5F3

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)