Ligand profile

ZINC13400668

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q83X90 Formula C₁₈H₂₂O₆
Tanimoto 0.59
Mol. weight 334.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13400668
UniProt (similar protein)
Q83X90
Tanimoto
0.593
Target protein
KP13_03721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 334.37 Da
LogP (Crippen) 2.45
H-bond donors 0
H-bond acceptors 6
TPSA 86.74 Ų
Rotatable bonds 8
Aromatic rings 1 / 1
Heavy atoms 24
Fraction sp³ C 0.44
Formula C₁₈H₂₂O₆

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 86.7
  • −1 ≤ LogP ≤ 5 2.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 334.4
  • LogP ≤ 5 2.45
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 86.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)[C@@H](C)C(=O)c1ccc(C(=O)[C@@H](C)C(=O)OCC)cc1
InChI 
InChI=1S/C18H22O6/c1-5-23-17(21)11(3)15(19)13-7-9-14(10-8-13)16(20)12(4)18(22)24-6-2/h7-12H,5-6H2,1-4H3/t11-,12+
InChIKey 
MVMJXBOQZZRAEB-TXEJJXNPSA-N

Provenance

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

Method
LigQ nearest_k
Query
CJE
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)