Ligand profile

ZINC13283631

Virtual-screening candidate from ZINC.

Bound to: KP13_01189 — Fumarate reductase flavoprotein subunit

Via homolog UniProt Q8CVD0 Formula C₁₁H₁₈N₃O₂⁺
Tanimoto 0.56
Mol. weight 224.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13283631
UniProt (similar protein)
Q8CVD0
Tanimoto
0.564
Target protein
KP13_01189

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 224.28 Da
LogP (Crippen) 0.67
H-bond donors 1
H-bond acceptors 3
TPSA 54.98 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.45
Formula C₁₁H₁₈N₃O₂⁺

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 55.0
  • −1 ≤ LogP ≤ 5 0.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 224.3
  • LogP ≤ 5 0.67
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 55.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[N+](C)(C)CCOC(=O)/C=C/c1c[nH]cn1
InChI 
InChI=1S/C11H17N3O2/c1-14(2,3)6-7-16-11(15)5-4-10-8-12-9-13-10/h4-5,8-9H,6-7H2,1-3H3/p+1
InChIKey 
XDPGNNXEHPAHCJ-UHFFFAOYSA-O

Provenance

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

Method
LigQ nearest_k
Query
URO
Homolog
Q8CVD0

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_01189.

PDB 6

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 6

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)