Ligand profile

ZINC1623550

Virtual-screening candidate from ZINC.

Bound to: KP13_05339 — Aconitate hydratase 1

Via homolog UniProt P81291 Formula C₇H₁₀F₆O₂
Tanimoto 0.53
Mol. weight 240.14 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1623550
UniProt (similar protein)
P81291
Tanimoto
0.529
Target protein
KP13_05339

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 240.14 Da
LogP (Crippen) 2.00
H-bond donors 2
H-bond acceptors 2
TPSA 40.46 Ų
Rotatable bonds 2
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 1.00
Formula C₇H₁₀F₆O₂

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 40.5
  • −1 ≤ LogP ≤ 5 2.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 240.1
  • LogP ≤ 5 2.00
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 40.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(O)CC(O)(C(F)(F)F)C(F)(F)F
InChI 
InChI=1S/C7H10F6O2/c1-4(2,14)3-5(15,6(8,9)10)7(11,12)13/h14-15H,3H2,1-2H3
InChIKey 
BXXMNESHOLNUNS-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
KP1
Homolog
P81291

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_05339.

PDB 11

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

Ligand PDB entry

ZINC 13

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

Compound Similarity (Tanimoto)