Ligand profile

ZINC29405823

Virtual-screening candidate from ZINC.

Bound to: KP13_01189 — Fumarate reductase flavoprotein subunit

Via homolog UniProt Q8CVD0 Formula C₁₃H₁₆N₂
Tanimoto 0.50
Mol. weight 200.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC29405823
UniProt (similar protein)
Q8CVD0
Tanimoto
0.500
Target protein
KP13_01189

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 200.29 Da
LogP (Crippen) 2.98
H-bond donors 1
H-bond acceptors 1
TPSA 28.68 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.31
Formula C₁₃H₁₆N₂

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 28.7
  • −1 ≤ LogP ≤ 5 2.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 200.3
  • LogP ≤ 5 2.98
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 28.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(CCCCc2cnc[nH]2)cc1
InChI 
InChI=1S/C13H16N2/c1-2-6-12(7-3-1)8-4-5-9-13-10-14-11-15-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,14,15)
InChIKey 
BQTXNCXSCSNHGA-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
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)