Ligand profile

CHEMBL6046420

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P53396 Formula C₂₅H₁₉ClF₂N₂O₄S₂
pchembl 6.56 ~275.4 nM
Mol. weight 549.02 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6046420
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 549.02 Da
LogP (Crippen) 6.77
H-bond donors 1
H-bond acceptors 6
TPSA 85.36 Ų
Rotatable bonds 7
Aromatic rings 4 / 4
Heavy atoms 36
Fraction sp³ C 0.12
Formula C₂₅H₁₉ClF₂N₂O₄S₂

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 85.4
  • −1 ≤ LogP ≤ 5 6.77
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 549.0
  • LogP ≤ 5 6.77
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 85.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C(=O)Oc1c(Cl)cc(-c2cncs2)cc1S(=O)(=O)Nc1cc(-c2ccccc2)c(F)cc1F
InChI 
InChI=1S/C25H19ClF2N2O4S2/c1-14(2)25(31)34-24-18(26)8-16(22-12-29-13-35-22)9-23(24)36(32,33)30-21-10-17(19(27)11-20(21)28)15-6-4-3-5-7-15/h3-14,30H,1-2H3
InChIKey 
IDQCMOLTFBMWPE-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
1243335.0
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)