BDBM13057 CHEMBL417656::Compound 9::Cyclic Sulfate Analogue of Topiramate::RWJ-37947::[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4-thiatricyclo[7.3.0.0^{2,6}]dodecan-9-yl]methyl sulfamate::[(3aR,5aS,8aS,8bS)-7,7-dimethyl-2,2-dioxidotetrahydro-5aH-[1,3,2]dioxathiolo[4,5-d][1,3]dioxolo[4,5-b]pyran-5a-yl]methyl sulfamate

SMILES CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1

InChI Key InChIKey=GGOAQSGCBDRTHT-JAKMQLQISA-N

Data  5 KI  1 IC50  1 Kd

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 13057   

TargetCarbonic anhydrase 2(Homo sapiens (Human))
Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL
LigandPNGBDBM13057(CHEMBL417656 | Compound 9 | Cyclic Sulfate Analogu...)
Show SMILES CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/m1/s1
Affinity DataKi:  12nMAssay Description:Inhibitory constant value for Carbonic anhydrase II in human determined in pH-shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL
LigandPNGBDBM13057(CHEMBL417656 | Compound 9 | Cyclic Sulfate Analogu...)
Show SMILES CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/m1/s1
Affinity DataKi:  36nM ΔG°:  -10.0kcal/molepH: 7.5 T: 2°CAssay Description:An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL
LigandPNGBDBM13057(CHEMBL417656 | Compound 9 | Cyclic Sulfate Analogu...)
Show SMILES CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/m1/s1
Affinity DataKi:  38nMAssay Description:Inhibitory constant value for Carbonic anhydrase II in human determined in esterase assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL
LigandPNGBDBM13057(CHEMBL417656 | Compound 9 | Cyclic Sulfate Analogu...)
Show SMILES CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/m1/s1
Affinity DataKi:  750nMAssay Description:Inhibitory constant value for Carbonic anhydrase II in human determined in esterase assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL
LigandPNGBDBM13057(CHEMBL417656 | Compound 9 | Cyclic Sulfate Analogu...)
Show SMILES CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/m1/s1
Affinity DataKi:  910nMAssay Description:Inhibitory constant value for Carbonic anhydrase II in human determined in pH-shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL
LigandPNGBDBM13057(CHEMBL417656 | Compound 9 | Cyclic Sulfate Analogu...)
Show SMILES CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/m1/s1
Affinity DataIC50: 36nMAssay Description:Compound was tested for inhibition of human carbonic anhydrase (hCA II)More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL
LigandPNGBDBM13057(CHEMBL417656 | Compound 9 | Cyclic Sulfate Analogu...)
Show SMILES CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/m1/s1
Affinity DataKd:  10nMAssay Description:Binding affinity to human CA2 by ThermoFluor assayMore data for this Ligand-Target Pair