Ligand profile

ZINC5127049

Virtual-screening candidate from ZINC.

Bound to: KP13_03274 — Succinyl-CoA ligase [ADP-forming] subunit alpha

Via homolog UniProt P53396 Formula C₁₃H₁₁ClFNO₂S
Tanimoto 0.58
Mol. weight 299.75 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5127049
UniProt (similar protein)
P53396
Tanimoto
0.583
Target protein
KP13_03274

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 299.75 Da
LogP (Crippen) 3.59
H-bond donors 1
H-bond acceptors 2
TPSA 46.17 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.08
Formula C₁₃H₁₁ClFNO₂S

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 46.2
  • −1 ≤ LogP ≤ 5 3.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 299.8
  • LogP ≤ 5 3.59
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 46.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(F)c(NS(=O)(=O)c2ccccc2Cl)c1
InChI 
InChI=1S/C13H11ClFNO2S/c1-9-6-7-11(15)12(8-9)16-19(17,18)13-5-3-2-4-10(13)14/h2-8,16H,1H3
InChIKey 
TXQBSTLPAFFREO-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
CHEMBL5817088
Homolog
P53396

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_03274.

PDB 12

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

Ligand PDB entry

ChEMBL 56

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)