Ligand profile

ZINC91252013

Virtual-screening candidate from ZINC.

Bound to: KP13_04181 — Aspartate aminotransferase

Via homolog UniProt P95468 Formula C₁₁H₁₁F₃O₄
Tanimoto 0.75
Mol. weight 264.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC91252013
UniProt (similar protein)
P95468
Tanimoto
0.750
Target protein
KP13_04181

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 264.20 Da
LogP (Crippen) 2.61
H-bond donors 1
H-bond acceptors 3
TPSA 55.76 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 18
Fraction sp³ C 0.36
Formula C₁₁H₁₁F₃O₄

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 55.8
  • −1 ≤ LogP ≤ 5 2.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 264.2
  • LogP ≤ 5 2.61
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 55.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(CCC(=O)O)cc1OC(F)(F)F
InChI 
InChI=1S/C11H11F3O4/c1-17-8-4-2-7(3-5-10(15)16)6-9(8)18-11(12,13)14/h2,4,6H,3,5H2,1H3,(H,15,16)
InChIKey 
DALLMZMEZXJMBE-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
MPP
Homolog
P95468

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_04181.

PDB 39

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

Ligand PDB entry

ChEMBL 1

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)