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Patent code US9517228

Compile Data Set for Download or QSAR
Found 8 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 1


(Homo sapiens (human))
BDBM286102
PNG
((2S,3R)-2-((S)-3-(4-chlorophenyl)-N′-((4-chl...)
Show SMILES C[C@@H](O)[C@H](N\C(=N/Sc1ccc(Cl)cc1)N1C[C@@H](C(=N1)c1ccc(Cl)cc1)c1ccccc1)C(N)=O
Show InChI InChI=1S/C26H25Cl2N5O2S/c1-16(34)23(25(29)35)30-26(32-36-21-13-11-20(28)12-14-21)33-15-22(17-5-3-2-4-6-17)24(31-33)18-7-9-19(27)10-8-18/h2-14,16,22-23,34H,15H2,1H3,(H2,29,35)(H,30,32)/t16-,22-,23+/m1/s1
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n/an/a<100n/an/an/an/an/an/a



Jenrin Discovery, Inc.

US Patent


Assay Description
Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain....


US Patent US9517228 (2016)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM286100
PNG
(US9517228, Example 1 (4'S))
Show SMILES NC(=O)CN\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](C(=N1)c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C24H21Cl2N5O3S/c25-18-8-6-17(7-9-18)23-21(16-4-2-1-3-5-16)15-31(29-23)24(28-14-22(27)32)30-35(33,34)20-12-10-19(26)11-13-20/h1-13,21H,14-15H2,(H2,27,32)(H,28,30)/t21-/m1/s1
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n/an/a<100n/an/an/an/an/an/a



Jenrin Discovery, Inc.

US Patent


Assay Description
Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain....


US Patent US9517228 (2016)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM286104
PNG
(US9517228, Example 3 (2S,4′S))
Show SMILES NC(=O)[C@H](CO)N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](C(=N1)c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C25H23Cl2N5O4S/c26-18-8-6-17(7-9-18)23-21(16-4-2-1-3-5-16)14-32(30-23)25(29-22(15-33)24(28)34)31-37(35,36)20-12-10-19(27)11-13-20/h1-13,21-22,33H,14-15H2,(H2,28,34)(H,29,31)/t21-,22+/m1/s1
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n/an/a<100n/an/an/an/an/an/a



Jenrin Discovery, Inc.

US Patent


Assay Description
Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain....


US Patent US9517228 (2016)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM286106
PNG
(US9517228, Example 4 (2S,4′S))
Show SMILES CC(C)[C@H](N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](C(=N1)c1ccc(Cl)cc1)c1ccccc1)C(N)=O
Show InChI InChI=1S/C27H27Cl2N5O3S/c1-17(2)24(26(30)35)31-27(33-38(36,37)22-14-12-21(29)13-15-22)34-16-23(18-6-4-3-5-7-18)25(32-34)19-8-10-20(28)11-9-19/h3-15,17,23-24H,16H2,1-2H3,(H2,30,35)(H,31,33)/t23-,24+/m1/s1
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n/an/a<100n/an/an/an/an/an/a



Jenrin Discovery, Inc.

US Patent


Assay Description
Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain....


US Patent US9517228 (2016)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM286105
PNG
(US9517228, Example 3a (2S,4′R))
Show SMILES NC(=O)[C@H](CO)N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](C(=N1)c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C25H23Cl2N5O4S/c26-18-8-6-17(7-9-18)23-21(16-4-2-1-3-5-16)14-32(30-23)25(29-22(15-33)24(28)34)31-37(35,36)20-12-10-19(27)11-13-20/h1-13,21-22,33H,14-15H2,(H2,28,34)(H,29,31)/t21-,22-/m0/s1
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n/an/a 750n/an/an/an/an/an/a



Jenrin Discovery, Inc.

US Patent


Assay Description
Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain....


US Patent US9517228 (2016)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM286101
PNG
(US9517228, Example 1a (4'R))
Show SMILES NC(=O)CN\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](C(=N1)c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C24H21Cl2N5O3S/c25-18-8-6-17(7-9-18)23-21(16-4-2-1-3-5-16)15-31(29-23)24(28-14-22(27)32)30-35(33,34)20-12-10-19(26)11-13-20/h1-13,21H,14-15H2,(H2,27,32)(H,28,30)/t21-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Jenrin Discovery, Inc.

US Patent


Assay Description
Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain....


US Patent US9517228 (2016)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM286107
PNG
(US9517228, Example 4a (2S,4′R))
Show SMILES CC(C)[C@H](N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](C(=N1)c1ccc(Cl)cc1)c1ccccc1)C(N)=O
Show InChI InChI=1S/C27H27Cl2N5O3S/c1-17(2)24(26(30)35)31-27(33-38(36,37)22-14-12-21(29)13-15-22)34-16-23(18-6-4-3-5-7-18)25(32-34)19-8-10-20(28)11-9-19/h3-15,17,23-24H,16H2,1-2H3,(H2,30,35)(H,31,33)/t23-,24-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Jenrin Discovery, Inc.

US Patent


Assay Description
Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain....


US Patent US9517228 (2016)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM286103
PNG
(US9517228, Example 2a)
Show SMILES C[C@@H](O)[C@H](N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](C(=N1)c1ccc(Cl)cc1)c1ccccc1)C(N)=O
Show InChI InChI=1S/C26H25Cl2N5O4S/c1-16(34)23(25(29)35)30-26(32-38(36,37)21-13-11-20(28)12-14-21)33-15-22(17-5-3-2-4-6-17)24(31-33)18-7-9-19(27)10-8-18/h2-14,16,22-23,34H,15H2,1H3,(H2,29,35)(H,30,32)/t16-,22+,23+/m1/s1
PDB

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n/an/a>1.00E+3n/an/an/an/an/an/a



Jenrin Discovery, Inc.

US Patent


Assay Description
Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain....


US Patent US9517228 (2016)

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