Ligand profile

ZINC38725165

Virtual-screening candidate from ZINC.

Bound to: KP13_03698 — Inner membrane transport protein

Via homolog UniProt P0A0J7 Formula C₁₈H₁₆F₃N₃O₂S
Tanimoto 0.84
Mol. weight 395.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC38725165
UniProt (similar protein)
P0A0J7
Tanimoto
0.837
Target protein
KP13_03698

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 395.41 Da
LogP (Crippen) 3.82
H-bond donors 1
H-bond acceptors 4
TPSA 77.98 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 27
Fraction sp³ C 0.17
Formula C₁₈H₁₆F₃N₃O₂S

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 78.0
  • −1 ≤ LogP ≤ 5 3.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 395.4
  • LogP ≤ 5 3.82
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 78.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1C
InChI 
InChI=1S/C18H16F3N3O2S/c1-11-3-4-13(9-12(11)2)16-10-17(18(19,20)21)23-24(16)14-5-7-15(8-6-14)27(22,25)26/h3-10H,1-2H3,(H2,22,25,26)
InChIKey 
ZOODUJMNJQEGRJ-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
CEL
Homolog
P0A0J7

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_03698.

ChEMBL 85

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)