Ligand profile

CHEMBL5962098

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P53396 Formula C₂₆H₂₃ClF₂N₂O₅S
pchembl 6.56 ~275.4 nM
Mol. weight 549.00 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5962098
UniProt (similar protein)
P53396
pchembl
6.560 (~275.4 nM)
Target protein
KP13_03274

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 549.00 Da
LogP (Crippen) 5.49
H-bond donors 1
H-bond acceptors 5
TPSA 92.78 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 37
Fraction sp³ C 0.23
Formula C₂₆H₂₃ClF₂N₂O₅S

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 92.8
  • −1 ≤ LogP ≤ 5 5.49
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 549.0
  • LogP ≤ 5 5.49
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 92.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C(=O)Oc1c(Cl)cc(C(=O)N2CCC2)cc1S(=O)(=O)Nc1cc(-c2ccccc2)c(F)cc1F
InChI 
InChI=1S/C26H23ClF2N2O5S/c1-15(2)26(33)36-24-19(27)11-17(25(32)31-9-6-10-31)12-23(24)37(34,35)30-22-13-18(20(28)14-21(22)29)16-7-4-3-5-8-16/h3-5,7-8,11-15,30H,6,9-10H2,1-2H3
InChIKey 
KDCWVVRLZUQNGS-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Activity
1243280.0
Curation
pdb_similarity_tanimoto
Binding sites
PF16114

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 55

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)