Ligand profile

ZINC2378594

Virtual-screening candidate from ZINC.

Bound to: KP13_05530 — Major facilitator Superfamily protein

Via homolog UniProt A0LNN5 Formula C₁₂H₇F₃O
Tanimoto 0.64
Mol. weight 224.18 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2378594
UniProt (similar protein)
A0LNN5
Tanimoto
0.643
Target protein
KP13_05530

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 224.18 Da
LogP (Crippen) 3.58
H-bond donors 0
H-bond acceptors 1
TPSA 17.07 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.08
Formula C₁₂H₇F₃O

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 17.1
  • −1 ≤ LogP ≤ 5 3.58
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 224.2
  • LogP ≤ 5 3.58
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 17.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1ccc2ccccc2c1)C(F)(F)F
InChI 
InChI=1S/C12H7F3O/c13-12(14,15)11(16)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
InChIKey 
JWQLBVFFLIHXHA-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
FIV
Homolog
A0LNN5

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_05530.

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)