Ligand profile

ZINC4348166

Virtual-screening candidate from ZINC.

Bound to: KP13_04286 — Isoaspartyl peptidase

Via homolog UniProt V7CU13 Formula C₆H₇F₆NO₂
Tanimoto 0.50
Mol. weight 239.11 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4348166
UniProt (similar protein)
V7CU13
Tanimoto
0.500
Target protein
KP13_04286

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 239.11 Da
LogP (Crippen) 1.53
H-bond donors 2
H-bond acceptors 2
TPSA 63.32 Ų
Rotatable bonds 3
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.83
Formula C₆H₇F₆NO₂

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 63.3
  • −1 ≤ LogP ≤ 5 1.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 239.1
  • LogP ≤ 5 1.53
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 63.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H](CC(C(F)(F)F)C(F)(F)F)C(=O)O
InChI 
InChI=1S/C6H7F6NO2/c7-5(8,9)3(6(10,11)12)1-2(13)4(14)15/h2-3H,1,13H2,(H,14,15)/t2-/m1/s1
InChIKey 
MNZLMQYCEWHPPS-UWTATZPHSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
ASP
Homolog
V7CU13

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_04286.

PDB 5

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

Ligand PDB entry

ChEMBL 5

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 45

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

Compound Similarity (Tanimoto)