BindingDB logo
myBDB logout

Patent code US10457685

Compile Data Set for Download or QSAR
Found 76 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419309
PNG
(2-[[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)tr...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3c(cccc3S(F)(=O)=O)C#C)c2n1
Show InChI InChI=1S/C21H21F3N6O2S/c1-5-13-7-6-8-15(33(24,31)32)14(13)11-30-18-16(27-28-30)17(25-19(26-18)20(2,3)4)29-10-9-21(22,23)12-29/h1,6-8H,9-12H2,2-4H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
1n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419306
PNG
(3-[2-[2-[[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CCSSCC(O)CO)c2n1
Show InChI InChI=1/C24H32F2N6O2S2/c1-23(2,3)22-27-20(31-10-9-24(25,26)15-31)19-21(28-22)32(30-29-19)12-17-7-5-4-6-16(17)8-11-35-36-14-18(34)13-33/h4-7,18,33-34H,8-15H2,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
KEGG
UniChem
US Patent
5n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419300
PNG
(2-[2-[2-[[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CCSSCCO)c2n1
Show InChI InChI=1S/C23H30F2N6OS2/c1-22(2,3)21-26-19(30-10-9-23(24,25)15-30)18-20(27-21)31(29-28-18)14-17-7-5-4-6-16(17)8-12-33-34-13-11-32/h4-7,32H,8-15H2,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
KEGG
UniChem
US Patent
6n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419278
PNG
(2-{[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3S(F)(=O)=O)c2n1
Show InChI InChI=1S/C19H21F3N6O2S/c1-18(2,3)17-23-15(27-9-8-19(20,21)11-27)14-16(24-17)28(26-25-14)10-12-6-4-5-7-13(12)31(22,29)30/h4-7H,8-11H2,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
6n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419296
PNG
(2-[[2-[[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-y...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CSSCCO)c2n1
Show InChI InChI=1S/C22H28F2N6OS2/c1-21(2,3)20-25-18(29-9-8-22(23,24)14-29)17-19(26-20)30(28-27-17)12-15-6-4-5-7-16(15)13-33-32-11-10-31/h4-7,31H,8-14H2,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
KEGG
UniChem
US Patent
9n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419273
PNG
((2-{[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CS(F)(=O)=O)c2n1
Show InChI InChI=1S/C20H23F3N6O2S/c1-19(2,3)18-24-16(28-9-8-20(21,22)12-28)15-17(25-18)29(27-26-15)10-13-6-4-5-7-14(13)11-32(23,30)31/h4-7H,8-12H2,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
11n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419272
PNG
(2-[[5-tert-Butyl-7-[(3S)-3-hydroxypyrrolidin-1-yl]...)
Show SMILES CC(C)(C)c1nc(N2CC[C@H](O)C2)c2nnn(Cc3ccccc3S(F)(=O)=O)c2n1
Show InChI InChI=1/C19H23FN6O3S/c1-19(2,3)18-21-16(25-9-8-13(27)11-25)15-17(22-18)26(24-23-15)10-12-6-4-5-7-14(12)30(20,28)29/h4-7,13,27H,8-11H2,1-3H3/t13-/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
16n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419302
PNG
(2-[2-[[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CCS(F)(=O)=O)c2n1
Show InChI InChI=1S/C21H25F3N6O2S/c1-20(2,3)19-25-17(29-10-9-21(22,23)13-29)16-18(26-19)30(28-27-16)12-15-7-5-4-6-14(15)8-11-33(24,31)32/h4-7H,8-13H2,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
27n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419304
PNG
(2-[2-[2-[[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CCSSCCN)c2n1
Show InChI InChI=1S/C23H31F2N7S2/c1-22(2,3)21-27-19(31-11-9-23(24,25)15-31)18-20(28-21)32(30-29-18)14-17-7-5-4-6-16(17)8-12-33-34-13-10-26/h4-7H,8-15,26H2,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
KEGG
UniChem
US Patent
63n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419303
PNG
(5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[[2...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CCSSc3ccccn3)c2n1
Show InChI InChI=1S/C26H29F2N7S2/c1-25(2,3)24-30-22(34-14-12-26(27,28)17-34)21-23(31-24)35(33-32-21)16-19-9-5-4-8-18(19)11-15-36-37-20-10-6-7-13-29-20/h4-10,13H,11-12,14-17H2,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
KEGG
UniChem
US Patent
72n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419279
PNG
(1-{5-tert-Butyl-3-[(2-chlorophenyl)methyl]-3H-[1,2...)
Show SMILES CC(C)(C)c1nc(N2CCC(S)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1/C19H23ClN6S/c1-19(2,3)18-21-16(25-9-8-13(27)11-25)15-17(22-18)26(24-23-15)10-12-6-4-5-7-14(12)20/h4-7,13,27H,8-11H2,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
85n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419275
PNG
(5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-{[2...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CN=C=S)c2n1
Show InChI InChI=1S/C21H23F2N7S/c1-20(2,3)19-25-17(29-9-8-21(22,23)12-29)16-18(26-19)30(28-27-16)11-15-7-5-4-6-14(15)10-24-13-31/h4-7H,8-12H2,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
88n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419276
PNG
((3S)-1-(5-tert-Butyl-3-{[2-(isothiocyanatomethyl)p...)
Show SMILES CC(C)(C)c1nc(N2CC[C@H](O)C2)c2nnn(Cc3ccccc3CN=C=S)c2n1
Show InChI InChI=1/C21H25N7OS/c1-21(2,3)20-23-18(27-9-8-16(29)12-27)17-19(24-20)28(26-25-17)11-15-7-5-4-6-14(15)10-22-13-30/h4-7,16,29H,8-12H2,1-3H3/t16-/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
91n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419307
PNG
(2-[[2-[[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-y...)
Show SMILES CC(C)(C)c1cc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3SSCCO)c2n1
Show InChI InChI=1S/C22H27F2N5OS2/c1-21(2,3)18-12-16(28-9-8-22(23,24)14-28)19-20(25-18)29(27-26-19)13-15-6-4-5-7-17(15)32-31-11-10-30/h4-7,12,30H,8-11,13-14H2,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
KEGG
UniChem
US Patent
95n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419306
PNG
(3-[2-[2-[[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CCSSCC(O)CO)c2n1
Show InChI InChI=1/C24H32F2N6O2S2/c1-23(2,3)22-27-20(31-10-9-24(25,26)15-31)19-21(28-22)32(30-29-19)12-17-7-5-4-6-16(17)8-11-35-36-14-18(34)13-33/h4-7,18,33-34H,8-15H2,1-3H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
KEGG
UniChem
US Patent
135n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419285
PNG
(7-(3-Azidopyrrolidin-1-yl)-5-tert-butyl-3-[(4-meth...)
Show SMILES Cc1nonc1Cn1nnc2c(nc(nc12)C(C)(C)C)N1CCC(C1)N=[N+]=[N-]
Show InChI InChI=1/C16H21N11O/c1-9-11(23-28-22-9)8-27-14-12(21-25-27)13(18-15(19-14)16(2,3)4)26-6-5-10(7-26)20-24-17/h10H,5-8H2,1-4H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
137n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419299
PNG
(2-[2-[2-[[5-[Difluoro(phenyl)methyl]-7-(3,3-difluo...)
Show SMILES OCCSSCCc1ccccc1Cn1nnc2c(nc(nc12)C(F)(F)c1ccccc1)N1CCC(F)(F)C1
Show InChI InChI=1S/C26H26F4N6OS2/c27-25(28)11-12-35(17-25)22-21-23(32-24(31-22)26(29,30)20-8-2-1-3-9-20)36(34-33-21)16-19-7-5-4-6-18(19)10-14-38-39-15-13-37/h1-9,37H,10-17H2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
KEGG
UniChem
US Patent
138n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419281
PNG
((3S)-1-{5-tert-Butyl-3-[(4-methyl-1,2,5-oxadiazol-...)
Show SMILES Cc1nonc1Cn1nnc2c(nc(nc12)C(C)(C)C)N1CC[C@H](S)C1
Show InChI InChI=1/C16H22N8OS/c1-9-11(21-25-20-9)8-24-14-12(19-22-24)13(23-6-5-10(26)7-23)17-15(18-14)16(2,3)4/h10,26H,5-8H2,1-4H3/t10-/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
153n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419305
PNG
(2-[2-[2-[[5-[Difluoro(phenyl)methyl]-7-(3,3-difluo...)
Show SMILES NCCSSCCc1ccccc1Cn1nnc2c(nc(nc12)C(F)(F)c1ccccc1)N1CCC(F)(F)C1
Show InChI InChI=1S/C26H27F4N7S2/c27-25(28)11-13-36(17-25)22-21-23(33-24(32-22)26(29,30)20-8-2-1-3-9-20)37(35-34-21)16-19-7-5-4-6-18(19)10-14-38-39-15-12-31/h1-9H,10-17,31H2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
KEGG
UniChem
US Patent
177n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419300
PNG
(2-[2-[2-[[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CCSSCCO)c2n1
Show InChI InChI=1S/C23H30F2N6OS2/c1-22(2,3)21-26-19(30-10-9-23(24,25)15-30)18-20(27-21)31(29-28-18)14-17-7-5-4-6-16(17)8-12-33-34-13-11-32/h4-7,32H,8-15H2,1-3H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
KEGG
UniChem
US Patent
205n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419288
PNG
(7-(3-Azidopyrrolidin-1-yl)-5-tert-butyl-3-[(2-chlo...)
Show SMILES CC(C)(C)c1nc(N2CCC(C2)N=[N+]=[N-])c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1/C19H22ClN9/c1-19(2,3)18-22-16(28-9-8-13(11-28)24-26-21)15-17(23-18)29(27-25-15)10-12-6-4-5-7-14(12)20/h4-7,13H,8-11H2,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
210n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419296
PNG
(2-[[2-[[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-y...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CSSCCO)c2n1
Show InChI InChI=1S/C22H28F2N6OS2/c1-21(2,3)20-25-18(29-9-8-22(23,24)14-29)17-19(26-20)30(28-27-17)12-15-6-4-5-7-16(15)13-33-32-11-10-31/h4-7,31H,8-14H2,1-3H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
KEGG
UniChem
US Patent
211n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419305
PNG
(2-[2-[2-[[5-[Difluoro(phenyl)methyl]-7-(3,3-difluo...)
Show SMILES NCCSSCCc1ccccc1Cn1nnc2c(nc(nc12)C(F)(F)c1ccccc1)N1CCC(F)(F)C1
Show InChI InChI=1S/C26H27F4N7S2/c27-25(28)11-13-36(17-25)22-21-23(33-24(32-22)26(29,30)20-8-2-1-3-9-20)37(35-34-21)16-19-7-5-4-6-18(19)10-14-38-39-15-12-31/h1-9H,10-17,31H2
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
KEGG
UniChem
US Patent
230n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419301
PNG
(3-[[2-[2-(Benzotriazol-1-ylsulfonyl)ethyl]phenyl]m...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CCS(=O)(=O)n3nnc4ccccc34)c2n1
Show InChI InChI=1S/C27H29F2N9O2S/c1-26(2,3)25-30-23(36-14-13-27(28,29)17-36)22-24(31-25)37(34-33-22)16-19-9-5-4-8-18(19)12-15-41(39,40)38-21-11-7-6-10-20(21)32-35-38/h4-11H,12-17H2,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
246n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419298
PNG
(5-[Difluoro(phenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES FC(F)(c1ccccc1)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CCSSc3ccccn3)c2n1
Show InChI InChI=1S/C29H25F4N7S2/c30-28(31)14-16-39(19-28)25-24-26(36-27(35-25)29(32,33)22-10-2-1-3-11-22)40(38-37-24)18-21-9-5-4-8-20(21)13-17-41-42-23-12-6-7-15-34-23/h1-12,15H,13-14,16-19H2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
KEGG
UniChem
US Patent
262n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419274
PNG
(US10457685, Example 3 | [2-({5-tert-Butyl-7-[(3S)-...)
Show SMILES CC(C)(C)c1nc(N2CC[C@H](O)C2)c2nnn(Cc3ccccc3CS(F)(=O)=O)c2n1
Show InChI InChI=1/C20H25FN6O3S/c1-20(2,3)19-22-17(26-9-8-15(28)11-26)16-18(23-19)27(25-24-16)10-13-6-4-5-7-14(13)12-31(21,29)30/h4-7,15,28H,8-12H2,1-3H3/t15-/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
283n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419277
PNG
(5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(2...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3N=C=S)c2n1
Show InChI InChI=1S/C20H21F2N7S/c1-19(2,3)18-24-16(28-9-8-20(21,22)11-28)15-17(25-18)29(27-26-15)10-13-6-4-5-7-14(13)23-12-30/h4-7H,8-11H2,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
300n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419309
PNG
(2-[[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)tr...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3c(cccc3S(F)(=O)=O)C#C)c2n1
Show InChI InChI=1S/C21H21F3N6O2S/c1-5-13-7-6-8-15(33(24,31)32)14(13)11-30-18-16(27-28-30)17(25-19(26-18)20(2,3)4)29-10-9-21(22,23)12-29/h1,6-8H,9-12H2,2-4H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
311n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419280
PNG
(1-{5-tert-Butyl-3-[(2-chlorophenyl)methyl]-3H-[1,2...)
Show SMILES CC(C)(C)c1nc(N2CC(S)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C18H21ClN6S/c1-18(2,3)17-20-15(24-9-12(26)10-24)14-16(21-17)25(23-22-14)8-11-6-4-5-7-13(11)19/h4-7,12,26H,8-10H2,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
383n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419287
PNG
(5-tert-Butyl-7-(3-isothiocyanatopyrrolidin-1-yl)-3...)
Show SMILES Cc1nonc1Cn1nnc2c(nc(nc12)C(C)(C)C)N1CCC(C1)N=C=S
Show InChI InChI=1/C17H21N9OS/c1-10-12(23-27-22-10)8-26-15-13(21-24-26)14(19-16(20-15)17(2,3)4)25-6-5-11(7-25)18-9-28/h11H,5-8H2,1-4H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
426n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419308
PNG
(5-tert-butyl-7-(3,3-Difluoropyrrolidin-1-yl)-3-[[2...)
Show SMILES CC(C)(C)c1cc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3SSc3ccccn3)c2n1
Show InChI InChI=1S/C25H26F2N6S2/c1-24(2,3)20-14-18(32-13-11-25(26,27)16-32)22-23(29-20)33(31-30-22)15-17-8-4-5-9-19(17)34-35-21-10-6-7-12-28-21/h4-10,12,14H,11,13,15-16H2,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
KEGG
UniChem
US Patent
541n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419307
PNG
(2-[[2-[[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-y...)
Show SMILES CC(C)(C)c1cc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3SSCCO)c2n1
Show InChI InChI=1S/C22H27F2N5OS2/c1-21(2,3)18-12-16(28-9-8-22(23,24)14-28)19-20(25-18)29(27-26-19)13-15-6-4-5-7-17(15)32-31-11-10-30/h4-7,12,30H,8-11,13-14H2,1-3H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
KEGG
UniChem
US Patent
560n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419304
PNG
(2-[2-[2-[[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CCSSCCN)c2n1
Show InChI InChI=1S/C23H31F2N7S2/c1-22(2,3)21-27-19(31-11-9-23(24,25)15-31)18-20(28-21)32(30-29-18)14-17-7-5-4-6-16(17)8-12-33-34-13-10-26/h4-7H,8-15,26H2,1-3H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
KEGG
UniChem
US Patent
588n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419297
PNG
(2-[[5-[Difluoro(phenyl)methyl]-7-(3,3-difluoropyrr...)
Show SMILES FC(F)(c1ccccc1)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3S(F)(=O)=O)c2n1
Show InChI InChI=1S/C22H17F5N6O2S/c23-21(24)10-11-32(13-21)18-17-19(29-20(28-18)22(25,26)15-7-2-1-3-8-15)33(31-30-17)12-14-6-4-5-9-16(14)36(27,34)35/h1-9H,10-13H2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
630n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419282
PNG
((3R)-1-{5-tert-Butyl-3-[(4-methyl-1,2,5-oxadiazol-...)
Show SMILES Cc1nonc1Cn1nnc2c(nc(nc12)C(C)(C)C)N1CC[C@@H](S)C1
Show InChI InChI=1/C16H22N8OS/c1-9-11(21-25-20-9)8-24-14-12(19-22-24)13(23-6-5-10(26)7-23)17-15(18-14)16(2,3)4/h10,26H,5-8H2,1-4H3/t10-/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
640n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419292
PNG
(7-(3-Azidopyrrolidin-1-yl)-3-[(2-chlorophenyl)meth...)
Show SMILES FC(F)(c1ccccc1)c1nc(N2CCC(C2)N=[N+]=[N-])c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1/C22H18ClF2N9/c23-17-9-5-4-6-14(17)12-34-20-18(30-32-34)19(33-11-10-16(13-33)29-31-26)27-21(28-20)22(24,25)15-7-2-1-3-8-15/h1-9,16H,10-13H2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
729n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419278
PNG
(2-{[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3S(F)(=O)=O)c2n1
Show InChI InChI=1S/C19H21F3N6O2S/c1-18(2,3)17-23-15(27-9-8-19(20,21)11-27)14-16(24-17)28(26-25-14)10-12-6-4-5-7-13(12)31(22,29)30/h4-7H,8-11H2,1-3H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
931n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419289
PNG
(5-[Difluoro(phenyl)methyl]-7-[3-(methyldisulfanyl)...)
Show SMILES CSSC1CCN(C1)c1nc(nc2n(Cc3nonc3C)nnc12)C(F)(F)c1ccccc1
Show InChI InChI=1/C20H20F2N8OS2/c1-12-15(27-31-26-12)11-30-18-16(25-28-30)17(29-9-8-14(10-29)33-32-2)23-19(24-18)20(21,22)13-6-4-3-5-7-13/h3-7,14H,8-11H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
KEGG
UniChem
US Patent
1.03E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419299
PNG
(2-[2-[2-[[5-[Difluoro(phenyl)methyl]-7-(3,3-difluo...)
Show SMILES OCCSSCCc1ccccc1Cn1nnc2c(nc(nc12)C(F)(F)c1ccccc1)N1CCC(F)(F)C1
Show InChI InChI=1S/C26H26F4N6OS2/c27-25(28)11-12-35(17-25)22-21-23(32-24(31-22)26(29,30)20-8-2-1-3-9-20)36(34-33-21)16-19-7-5-4-6-18(19)10-14-38-39-15-13-37/h1-9,37H,10-17H2
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
KEGG
UniChem
US Patent
1.08E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419295
PNG
(2-[[5-[Difluoro(phenyl)methyl]-7-[(3S)-3-hydroxypy...)
Show SMILES O[C@H]1CCN(C1)c1nc(nc2n(Cc3ccccc3S(F)(=O)=O)nnc12)C(F)(F)c1ccccc1
Show InChI InChI=1/C22H19F3N6O3S/c23-22(24,15-7-2-1-3-8-15)21-26-19(30-11-10-16(32)13-30)18-20(27-21)31(29-28-18)12-14-6-4-5-9-17(14)35(25,33)34/h1-9,16,32H,10-13H2/t16-/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
1.13E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419293
PNG
(3-[(2-Chlorophenyl)methyl]-5-[difluoro(phenyl)meth...)
Show SMILES FC(F)(c1ccccc1)c1nc(N2CCC(C2)N=C=S)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1/C23H18ClF2N7S/c24-18-9-5-4-6-15(18)12-33-21-19(30-31-33)20(32-11-10-17(13-32)27-14-34)28-22(29-21)23(25,26)16-7-2-1-3-8-16/h1-9,17H,10-13H2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
1.24E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419291
PNG
(7-(3-Azidopyrrolidin-1-yl)-5-[difluoro(phenyl)meth...)
Show SMILES Cc1nonc1Cn1nnc2c(nc(nc12)C(F)(F)c1ccccc1)N1CCC(C1)N=[N+]=[N-]
Show InChI InChI=1/C19H17F2N11O/c1-11-14(28-33-27-11)10-32-17-15(26-30-32)16(31-8-7-13(9-31)25-29-22)23-18(24-17)19(20,21)12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
1.30E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419302
PNG
(2-[2-[[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CCS(F)(=O)=O)c2n1
Show InChI InChI=1S/C21H25F3N6O2S/c1-20(2,3)19-25-17(29-10-9-21(22,23)13-29)16-18(26-19)30(28-27-16)12-15-7-5-4-6-14(15)8-11-33(24,31)32/h4-7H,8-13H2,1-3H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
1.36E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419286
PNG
(5-tert-Butyl-3-[(2-chlorophenyl)methyl]-7-(3-isoth...)
Show SMILES CC(C)(C)c1nc(N2CCC(C2)N=C=S)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1/C20H22ClN7S/c1-20(2,3)19-23-17(27-9-8-14(11-27)22-12-29)16-18(24-19)28(26-25-16)10-13-6-4-5-7-15(13)21/h4-7,14H,8-11H2,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
1.36E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419290
PNG
(3-[(2-Chlorophenyl)methyl]-5-[difluoro(phenyl)meth...)
Show SMILES CSSC1CCN(C1)c1nc(nc2n(Cc3ccccc3Cl)nnc12)C(F)(F)c1ccccc1
Show InChI InChI=1/C23H21ClF2N6S2/c1-33-34-17-11-12-31(14-17)20-19-21(32(30-29-19)13-15-7-5-6-10-18(15)24)28-22(27-20)23(25,26)16-8-3-2-4-9-16/h2-10,17H,11-14H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
KEGG
UniChem
US Patent
1.37E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419294
PNG
(5-[Difluoro(phenyl)methyl]-7-(3-isothiocyanatopyrr...)
Show SMILES Cc1nonc1Cn1nnc2c(nc(nc12)C(F)(F)c1ccccc1)N1CCC(C1)N=C=S
Show InChI InChI=1/C20H17F2N9OS/c1-12-15(28-32-27-12)10-31-18-16(26-29-31)17(30-8-7-14(9-30)23-11-33)24-19(25-18)20(21,22)13-5-3-2-4-6-13/h2-6,14H,7-10H2,1H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
1.45E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419294
PNG
(5-[Difluoro(phenyl)methyl]-7-(3-isothiocyanatopyrr...)
Show SMILES Cc1nonc1Cn1nnc2c(nc(nc12)C(F)(F)c1ccccc1)N1CCC(C1)N=C=S
Show InChI InChI=1/C20H17F2N9OS/c1-12-15(28-32-27-12)10-31-18-16(26-29-31)17(30-8-7-14(9-30)23-11-33)24-19(25-18)20(21,22)13-5-3-2-4-6-13/h2-6,14H,7-10H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
1.46E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419279
PNG
(1-{5-tert-Butyl-3-[(2-chlorophenyl)methyl]-3H-[1,2...)
Show SMILES CC(C)(C)c1nc(N2CCC(S)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1/C19H23ClN6S/c1-19(2,3)18-21-16(25-9-8-13(27)11-25)15-17(22-18)26(24-23-15)10-12-6-4-5-7-14(12)20/h4-7,13,27H,8-11H2,1-3H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
1.47E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419284
PNG
((3R)-1-{5-tert-Butyl-3-[(2-chlorophenyl)methyl]-3H...)
Show SMILES CC(C)(C)c1nc(N2CC[C@@H](S)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1/C19H23ClN6S/c1-19(2,3)18-21-16(25-9-8-13(27)11-25)15-17(22-18)26(24-23-15)10-12-6-4-5-7-14(12)20/h4-7,13,27H,8-11H2,1-3H3/t13-/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
1.56E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419303
PNG
(5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[[2...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CCSSc3ccccn3)c2n1
Show InChI InChI=1S/C26H29F2N7S2/c1-25(2,3)24-30-22(34-14-12-26(27,28)17-34)21-23(31-24)35(33-32-21)16-19-9-5-4-8-18(19)11-15-36-37-20-10-6-7-13-29-20/h4-10,13H,11-12,14-17H2,1-3H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
KEGG
UniChem
US Patent
1.86E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419273
PNG
((2-{[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CS(F)(=O)=O)c2n1
Show InChI InChI=1S/C20H23F3N6O2S/c1-19(2,3)18-24-16(28-9-8-20(21,22)12-28)15-17(25-18)29(27-26-15)10-13-6-4-5-7-14(13)11-32(23,30)31/h4-7H,8-12H2,1-3H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
1.96E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419288
PNG
(7-(3-Azidopyrrolidin-1-yl)-5-tert-butyl-3-[(2-chlo...)
Show SMILES CC(C)(C)c1nc(N2CCC(C2)N=[N+]=[N-])c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1/C19H22ClN9/c1-19(2,3)18-22-16(28-9-8-13(11-28)24-26-21)15-17(23-18)29(27-25-15)10-12-6-4-5-7-14(12)20/h4-7,13H,8-11H2,1-3H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
2.29E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419292
PNG
(7-(3-Azidopyrrolidin-1-yl)-3-[(2-chlorophenyl)meth...)
Show SMILES FC(F)(c1ccccc1)c1nc(N2CCC(C2)N=[N+]=[N-])c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1/C22H18ClF2N9/c23-17-9-5-4-6-14(17)12-34-20-18(30-32-34)19(33-11-10-16(13-33)29-31-26)27-21(28-20)22(24,25)15-7-2-1-3-8-15/h1-9,16H,10-13H2
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
2.45E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419283
PNG
((3S)-1-{5-tert-Butyl-3-[(2-chlorophenyl)methyl]-3H...)
Show SMILES CC(C)(C)c1nc(N2CC[C@H](S)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1/C19H23ClN6S/c1-19(2,3)18-21-16(25-9-8-13(27)11-25)15-17(22-18)26(24-23-15)10-12-6-4-5-7-14(12)20/h4-7,13,27H,8-11H2,1-3H3/t13-/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
2.50E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419308
PNG
(5-tert-butyl-7-(3,3-Difluoropyrrolidin-1-yl)-3-[[2...)
Show SMILES CC(C)(C)c1cc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3SSc3ccccn3)c2n1
Show InChI InChI=1S/C25H26F2N6S2/c1-24(2,3)20-14-18(32-13-11-25(26,27)16-32)22-23(29-20)33(31-30-22)15-17-8-4-5-9-19(17)34-35-21-10-6-7-12-28-21/h4-10,12,14H,11,13,15-16H2,1-3H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
KEGG
UniChem
US Patent
2.58E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419283
PNG
((3S)-1-{5-tert-Butyl-3-[(2-chlorophenyl)methyl]-3H...)
Show SMILES CC(C)(C)c1nc(N2CC[C@H](S)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1/C19H23ClN6S/c1-19(2,3)18-21-16(25-9-8-13(27)11-25)15-17(22-18)26(24-23-15)10-12-6-4-5-7-14(12)20/h4-7,13,27H,8-11H2,1-3H3/t13-/s2
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
2.81E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419298
PNG
(5-[Difluoro(phenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES FC(F)(c1ccccc1)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CCSSc3ccccn3)c2n1
Show InChI InChI=1S/C29H25F4N7S2/c30-28(31)14-16-39(19-28)25-24-26(36-27(35-25)29(32,33)22-10-2-1-3-11-22)40(38-37-24)18-21-9-5-4-8-20(21)13-17-41-42-23-12-6-7-15-34-23/h1-12,15H,13-14,16-19H2
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
KEGG
UniChem
US Patent
3.04E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419295
PNG
(2-[[5-[Difluoro(phenyl)methyl]-7-[(3S)-3-hydroxypy...)
Show SMILES O[C@H]1CCN(C1)c1nc(nc2n(Cc3ccccc3S(F)(=O)=O)nnc12)C(F)(F)c1ccccc1
Show InChI InChI=1/C22H19F3N6O3S/c23-22(24,15-7-2-1-3-8-15)21-26-19(30-11-10-16(32)13-30)18-20(27-21)31(29-28-18)12-14-6-4-5-9-17(14)35(25,33)34/h1-9,16,32H,10-13H2/t16-/s2
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
3.29E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419275
PNG
(5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-{[2...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CN=C=S)c2n1
Show InChI InChI=1S/C21H23F2N7S/c1-20(2,3)19-25-17(29-9-8-21(22,23)12-29)16-18(26-19)30(28-27-16)11-15-7-5-4-6-14(15)10-24-13-31/h4-7H,8-12H2,1-3H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
3.83E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419277
PNG
(5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(2...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3N=C=S)c2n1
Show InChI InChI=1S/C20H21F2N7S/c1-19(2,3)18-24-16(28-9-8-20(21,22)11-28)15-17(25-18)29(27-26-15)10-13-6-4-5-7-14(13)23-12-30/h4-7H,8-11H2,1-3H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
5.36E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419286
PNG
(5-tert-Butyl-3-[(2-chlorophenyl)methyl]-7-(3-isoth...)
Show SMILES CC(C)(C)c1nc(N2CCC(C2)N=C=S)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1/C20H22ClN7S/c1-20(2,3)19-23-17(27-9-8-14(11-27)22-12-29)16-18(24-19)28(26-25-16)10-13-6-4-5-7-15(13)21/h4-7,14H,8-11H2,1-3H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
5.64E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419293
PNG
(3-[(2-Chlorophenyl)methyl]-5-[difluoro(phenyl)meth...)
Show SMILES FC(F)(c1ccccc1)c1nc(N2CCC(C2)N=C=S)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1/C23H18ClF2N7S/c24-18-9-5-4-6-15(18)12-33-21-19(30-31-33)20(32-11-10-17(13-32)27-14-34)28-22(29-21)23(25,26)16-7-2-1-3-8-16/h1-9,17H,10-13H2
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
6.44E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419282
PNG
((3R)-1-{5-tert-Butyl-3-[(4-methyl-1,2,5-oxadiazol-...)
Show SMILES Cc1nonc1Cn1nnc2c(nc(nc12)C(C)(C)C)N1CC[C@@H](S)C1
Show InChI InChI=1/C16H22N8OS/c1-9-11(21-25-20-9)8-24-14-12(19-22-24)13(23-6-5-10(26)7-23)17-15(18-14)16(2,3)4/h10,26H,5-8H2,1-4H3/t10-/s2
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
8.00E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419297
PNG
(2-[[5-[Difluoro(phenyl)methyl]-7-(3,3-difluoropyrr...)
Show SMILES FC(F)(c1ccccc1)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3S(F)(=O)=O)c2n1
Show InChI InChI=1S/C22H17F5N6O2S/c23-21(24)10-11-32(13-21)18-17-19(29-20(28-18)22(25,26)15-7-2-1-3-8-15)33(31-30-17)12-14-6-4-5-9-16(14)36(27,34)35/h1-9H,10-13H2
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
>1.00E+4n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419285
PNG
(7-(3-Azidopyrrolidin-1-yl)-5-tert-butyl-3-[(4-meth...)
Show SMILES Cc1nonc1Cn1nnc2c(nc(nc12)C(C)(C)C)N1CCC(C1)N=[N+]=[N-]
Show InChI InChI=1/C16H21N11O/c1-9-11(23-28-22-9)8-27-14-12(21-25-27)13(18-15(19-14)16(2,3)4)26-6-5-10(7-26)20-24-17/h10H,5-8H2,1-4H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
>1.00E+4n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419284
PNG
((3R)-1-{5-tert-Butyl-3-[(2-chlorophenyl)methyl]-3H...)
Show SMILES CC(C)(C)c1nc(N2CC[C@@H](S)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1/C19H23ClN6S/c1-19(2,3)18-21-16(25-9-8-13(27)11-25)15-17(22-18)26(24-23-15)10-12-6-4-5-7-14(12)20/h4-7,13,27H,8-11H2,1-3H3/t13-/s2
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
>1.00E+4n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419272
PNG
(2-[[5-tert-Butyl-7-[(3S)-3-hydroxypyrrolidin-1-yl]...)
Show SMILES CC(C)(C)c1nc(N2CC[C@H](O)C2)c2nnn(Cc3ccccc3S(F)(=O)=O)c2n1
Show InChI InChI=1/C19H23FN6O3S/c1-19(2,3)18-21-16(25-9-8-13(27)11-25)15-17(22-18)26(24-23-15)10-12-6-4-5-7-14(12)30(20,28)29/h4-7,13,27H,8-11H2,1-3H3/t13-/s2
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
>1.00E+4n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419289
PNG
(5-[Difluoro(phenyl)methyl]-7-[3-(methyldisulfanyl)...)
Show SMILES CSSC1CCN(C1)c1nc(nc2n(Cc3nonc3C)nnc12)C(F)(F)c1ccccc1
Show InChI InChI=1/C20H20F2N8OS2/c1-12-15(27-31-26-12)11-30-18-16(25-28-30)17(29-9-8-14(10-29)33-32-2)23-19(24-18)20(21,22)13-6-4-3-5-7-13/h3-7,14H,8-11H2,1-2H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
KEGG
UniChem
US Patent
>1.00E+4n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419290
PNG
(3-[(2-Chlorophenyl)methyl]-5-[difluoro(phenyl)meth...)
Show SMILES CSSC1CCN(C1)c1nc(nc2n(Cc3ccccc3Cl)nnc12)C(F)(F)c1ccccc1
Show InChI InChI=1/C23H21ClF2N6S2/c1-33-34-17-11-12-31(14-17)20-19-21(32(30-29-19)13-15-7-5-6-10-18(15)24)28-22(27-20)23(25,26)16-8-3-2-4-9-16/h2-10,17H,11-14H2,1H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
KEGG
UniChem
US Patent
>1.00E+4n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419301
PNG
(3-[[2-[2-(Benzotriazol-1-ylsulfonyl)ethyl]phenyl]m...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CCS(=O)(=O)n3nnc4ccccc34)c2n1
Show InChI InChI=1S/C27H29F2N9O2S/c1-26(2,3)25-30-23(36-14-13-27(28,29)17-36)22-24(31-25)37(34-33-22)16-19-9-5-4-8-18(19)12-15-41(39,40)38-21-11-7-6-10-20(21)32-35-38/h4-11H,12-17H2,1-3H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
>1.00E+4n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419291
PNG
(7-(3-Azidopyrrolidin-1-yl)-5-[difluoro(phenyl)meth...)
Show SMILES Cc1nonc1Cn1nnc2c(nc(nc12)C(F)(F)c1ccccc1)N1CCC(C1)N=[N+]=[N-]
Show InChI InChI=1/C19H17F2N11O/c1-11-14(28-33-27-11)10-32-17-15(26-30-32)16(31-8-7-13(9-31)25-29-22)23-18(24-17)19(20,21)12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
>1.00E+4n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419281
PNG
((3S)-1-{5-tert-Butyl-3-[(4-methyl-1,2,5-oxadiazol-...)
Show SMILES Cc1nonc1Cn1nnc2c(nc(nc12)C(C)(C)C)N1CC[C@H](S)C1
Show InChI InChI=1/C16H22N8OS/c1-9-11(21-25-20-9)8-24-14-12(19-22-24)13(23-6-5-10(26)7-23)17-15(18-14)16(2,3)4/h10,26H,5-8H2,1-4H3/t10-/s2
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
>1.00E+4n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419280
PNG
(1-{5-tert-Butyl-3-[(2-chlorophenyl)methyl]-3H-[1,2...)
Show SMILES CC(C)(C)c1nc(N2CC(S)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C18H21ClN6S/c1-18(2,3)17-20-15(24-9-12(26)10-24)14-16(21-17)25(23-22-14)8-11-6-4-5-7-13(11)19/h4-7,12,26H,8-10H2,1-3H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
>1.00E+4n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419276
PNG
((3S)-1-(5-tert-Butyl-3-{[2-(isothiocyanatomethyl)p...)
Show SMILES CC(C)(C)c1nc(N2CC[C@H](O)C2)c2nnn(Cc3ccccc3CN=C=S)c2n1
Show InChI InChI=1/C21H25N7OS/c1-21(2,3)20-23-18(27-9-8-16(29)12-27)17-19(24-20)28(26-25-17)11-15-7-5-4-6-14(15)10-22-13-30/h4-7,16,29H,8-12H2,1-3H3/t16-/s2
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
>1.00E+4n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419287
PNG
(5-tert-Butyl-7-(3-isothiocyanatopyrrolidin-1-yl)-3...)
Show SMILES Cc1nonc1Cn1nnc2c(nc(nc12)C(C)(C)C)N1CCC(C1)N=C=S
Show InChI InChI=1/C17H21N9OS/c1-10-12(23-27-22-10)8-26-15-13(21-24-26)14(19-16(20-15)17(2,3)4)25-6-5-11(7-25)18-9-28/h11H,5-8H2,1-4H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
>1.00E+4n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419274
PNG
(US10457685, Example 3 | [2-({5-tert-Butyl-7-[(3S)-...)
Show SMILES CC(C)(C)c1nc(N2CC[C@H](O)C2)c2nnn(Cc3ccccc3CS(F)(=O)=O)c2n1
Show InChI InChI=1/C20H25FN6O3S/c1-20(2,3)19-22-17(26-9-8-15(28)11-26)16-18(23-19)27(25-24-16)10-13-6-4-5-7-14(13)12-31(21,29)30/h4-7,15,28H,8-12H2,1-3H3/t15-/s2
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
UniChem
US Patent
>1.00E+4n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
he affinity of the compounds of the invention for cannabinoid receptors was determined using recommended amounts of membrane preparations (PerkinElme...


US Patent US10457685 (2019)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%