Ligand profile

ZINC329464921

Virtual-screening candidate from ZINC.

Bound to: KP13_01189 — Fumarate reductase flavoprotein subunit

Via homolog UniProt Q8CVD0 Formula C₁₂H₁₇N₃O₂
Tanimoto 0.51
Mol. weight 235.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC329464921
UniProt (similar protein)
Q8CVD0
Tanimoto
0.512
Target protein
KP13_01189

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 235.29 Da
LogP (Crippen) 0.73
H-bond donors 1
H-bond acceptors 3
TPSA 58.22 Ų
Rotatable bonds 3
Aromatic rings 1 / 3
Heavy atoms 17
Fraction sp³ C 0.67
Formula C₁₂H₁₇N₃O₂

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 58.2
  • −1 ≤ LogP ≤ 5 0.73
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 235.3
  • LogP ≤ 5 0.73
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 58.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCc1cnc[nH]1)N1C[C@@H]2CC[C@H](C1)O2
InChI 
InChI=1S/C12H17N3O2/c16-12(4-1-9-5-13-8-14-9)15-6-10-2-3-11(7-15)17-10/h5,8,10-11H,1-4,6-7H2,(H,13,14)/t10-,11+
InChIKey 
VFLCEVNSSSFQFV-PHIMTYICSA-N

Provenance

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

Method
LigQ nearest_k
Query
MWQ
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)