Ligand profile

ZINC655315554

Virtual-screening candidate from ZINC.

Bound to: KP13_01189 — Fumarate reductase flavoprotein subunit

Via homolog UniProt Q8CVD0 Formula C₁₄H₁₃F₂N₃O
Tanimoto 0.51
Mol. weight 277.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC655315554
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 277.27 Da
LogP (Crippen) 2.16
H-bond donors 1
H-bond acceptors 2
TPSA 48.99 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 20
Fraction sp³ C 0.29
Formula C₁₄H₁₃F₂N₃O

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 49.0
  • −1 ≤ LogP ≤ 5 2.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 277.3
  • LogP ≤ 5 2.16
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 49.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCc1cnc[nH]1)N1Cc2cc(F)c(F)cc2C1
InChI 
InChI=1S/C14H13F2N3O/c15-12-3-9-6-19(7-10(9)4-13(12)16)14(20)2-1-11-5-17-8-18-11/h3-5,8H,1-2,6-7H2,(H,17,18)
InChIKey 
BWMROEBTYRMUDV-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)