Ligand profile

ZINC2028082

Virtual-screening candidate from ZINC.

Bound to: KP13_03721 — putative flavin-containing monoamine oxidase AofH

Via homolog UniProt Q83X90 Formula C₈H₁₆N₂O₆
Tanimoto 0.64
Mol. weight 236.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2028082
UniProt (similar protein)
Q83X90
Tanimoto
0.636
Target protein
KP13_03721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 236.22 Da
LogP (Crippen) -4.07
H-bond donors 6
H-bond acceptors 6
TPSA 139.12 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.75
Formula C₈H₁₆N₂O₆

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 139.1
  • −1 ≤ LogP ≤ 5 -4.07
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 236.2
  • LogP ≤ 5 -4.07
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 139.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCCO)[C@H](O)[C@@H](O)C(=O)NCCO
InChI 
InChI=1S/C8H16N2O6/c11-3-1-9-7(15)5(13)6(14)8(16)10-2-4-12/h5-6,11-14H,1-4H2,(H,9,15)(H,10,16)/t5-,6-/m1/s1
InChIKey 
RQQWYAQGRARVOV-PHDIDXHHSA-N

Provenance

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

Method
LigQ nearest_k
Query
CJ8
Homolog
Q83X90

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_03721.

PDB 4

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)