Ligand profile

ZINC143280795

Virtual-screening candidate from ZINC.

Bound to: KP13_00263 — Inner membrane protein

Via homolog UniProt O60669 Formula C₁₇H₁₇F₃N₄O₄S
Tanimoto 0.69
Mol. weight 430.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC143280795
UniProt (similar protein)
O60669
Tanimoto
0.694
Target protein
KP13_00263

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 430.41 Da
LogP (Crippen) 2.68
H-bond donors 2
H-bond acceptors 7
TPSA 109.98 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 29
Fraction sp³ C 0.41
Formula C₁₇H₁₇F₃N₄O₄S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 110.0
  • −1 ≤ LogP ≤ 5 2.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 430.4
  • LogP ≤ 5 2.68
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 110.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1[nH]nc(C(F)(F)F)c1Cc1sc2c(c1C(=O)O)c(=O)n(C)c(=O)n2C(C)C
InChI 
InChI=1S/C17H17F3N4O4S/c1-6(2)24-14-11(13(25)23(4)16(24)28)10(15(26)27)9(29-14)5-8-7(3)21-22-12(8)17(18,19)20/h6H,5H2,1-4H3,(H,21,22)(H,26,27)
InChIKey 
RZEDXUGEXVCOBJ-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
CHEMBL3335793
Homolog
O60669

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_00263.

PDB 4

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

Ligand PDB entry

ChEMBL 2

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)