Ligand profile

CHEMBL5971206

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P53396 Formula C₂₂H₁₂ClF₄NO₆S₂
pchembl 6.56 ~275.4 nM
Mol. weight 561.92 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5971206
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 561.92 Da
LogP (Crippen) 6.46
H-bond donors 3
H-bond acceptors 6
TPSA 112.93 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 36
Fraction sp³ C 0.05
Formula C₂₂H₁₂ClF₄NO₆S₂

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 112.9
  • −1 ≤ LogP ≤ 5 6.46
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 561.9
  • LogP ≤ 5 6.46
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 112.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3cc4ccccc4s3)c(F)cc2OC(F)(F)F)c1
InChI 
InChI=1S/C22H12ClF4NO6S2/c23-13-5-11(21(30)31)7-19(20(13)29)36(32,33)28-15-8-12(14(24)9-16(15)34-22(25,26)27)18-6-10-3-1-2-4-17(10)35-18/h1-9,28-29H,(H,30,31)
InChIKey 
RWUFPXGAIKUMLE-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
1243573.0
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)