Ligand profile

ZINC1400831

Virtual-screening candidate from ZINC.

Bound to: KP13_09841 — ADP compounds hydrolase nudE

Via homolog UniProt Q9UKK9 Formula C₇H₇F₃N₂OS
Tanimoto 1.00
Mol. weight 224.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1400831
UniProt (similar protein)
Q9UKK9
Tanimoto
1.000
Target protein
KP13_09841

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 224.21 Da
LogP (Crippen) 1.52
H-bond donors 0
H-bond acceptors 4
TPSA 34.89 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.43
Formula C₇H₇F₃N₂OS

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 34.9
  • −1 ≤ LogP ≤ 5 1.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 224.2
  • LogP ≤ 5 1.52
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 34.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CSc1nc(C(F)(F)F)cc(=O)n1C
InChI 
InChI=1S/C7H7F3N2OS/c1-12-5(13)3-4(7(8,9)10)11-6(12)14-2/h3H,1-2H3
InChIKey 
PBQNVDKEOYJSNU-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
PWS
Homolog
Q9UKK9

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_09841.

PDB 54

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 49

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

Compound Similarity (Tanimoto)