Ligand profile

ZINC4533049

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q83X90 Formula C₉H₁₉NO₆
Tanimoto 0.63
Mol. weight 237.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4533049
UniProt (similar protein)
Q83X90
Tanimoto
0.630
Target protein
KP13_03721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 237.25 Da
LogP (Crippen) -3.05
H-bond donors 6
H-bond acceptors 6
TPSA 130.25 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.89
Formula C₉H₁₉NO₆

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 130.2
  • −1 ≤ LogP ≤ 5 -3.05
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 237.3
  • LogP ≤ 5 -3.05
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 130.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCNC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO
InChI 
InChI=1S/C9H19NO6/c1-2-3-10-9(16)8(15)7(14)6(13)5(12)4-11/h5-8,11-15H,2-4H2,1H3,(H,10,16)/t5-,6-,7-,8-/m1/s1
InChIKey 
PTMDVIWNBICQSM-WCTZXXKLSA-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)