Ligand profile

ZINC3861036

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q83X90 Formula C₁₄H₂₂O₈
Tanimoto 0.55
Mol. weight 318.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3861036
UniProt (similar protein)
Q83X90
Tanimoto
0.545
Target protein
KP13_03721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 318.32 Da
LogP (Crippen) 0.47
H-bond donors 0
H-bond acceptors 8
TPSA 105.20 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 0.71
Formula C₁₄H₂₂O₈

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 105.2
  • −1 ≤ LogP ≤ 5 0.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 318.3
  • LogP ≤ 5 0.47
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 105.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)C(C(=O)OCC)C(C(=O)OCC)C(=O)OCC
InChI 
InChI=1S/C14H22O8/c1-5-19-11(15)9(12(16)20-6-2)10(13(17)21-7-3)14(18)22-8-4/h9-10H,5-8H2,1-4H3
InChIKey 
UQSBVZIXVVORQC-UHFFFAOYSA-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)