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USPatent US9227973

Compile data set for download or QSAR
Found 16 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
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM200557
PNG
(US9227973, 1)
Show SMILES N[C@H]1[C@@H](CC[C@@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)c2ncccc12)c1cccc(F)c1F |r|
Show InChI InChI=1S/C31H26F2N6O2/c32-22-7-1-4-18(25(22)33)19-8-9-23(27-20(26(19)34)5-2-10-35-27)38-29(40)17-12-16-13-31(14-24(16)37-15-17)21-6-3-11-36-28(21)39-30(31)41/h1-7,10-12,15,19,23,26H,8-9,13-14,34H2,(H,38,40)(H,36,39,41)/t19-,23+,26-,31-/m0/s1
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US Patent
n/an/a 0.930n/an/an/an/an/a37



Merck Sharp & Dohme Corp.

US Patent


Assay Description
RECOMBINANT RECEPTOR FUNCTIONAL ASSAY (Assay B): Cells were resuspended in DMEM/F12 (Hyclone) supplemented with 1 g/L BSA and 300 μM isobutyl-me...


US Patent US9227973 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7N9K
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM200568
PNG
(US9227973, 7B)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)c3cnc4C[C@]5(Cc4c3)C(=O)Nc3ncccc53)c3ncccc3C2)c1F |r|
Show InChI InChI=1S/C31H25F2N5O2/c32-23-7-1-5-21(26(23)33)17-8-9-24(27-18(12-17)4-2-10-34-27)37-29(39)20-13-19-14-31(15-25(19)36-16-20)22-6-3-11-35-28(22)38-30(31)40/h1-7,10-11,13,16-17,24H,8-9,12,14-15H2,(H,37,39)(H,35,38,40)/t17-,24-,31+/m1/s1
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US Patent
n/an/a 4.5n/an/an/an/an/a37



Merck Sharp & Dohme Corp.

US Patent


Assay Description
RECOMBINANT RECEPTOR FUNCTIONAL ASSAY (Assay B): Cells were resuspended in DMEM/F12 (Hyclone) supplemented with 1 g/L BSA and 300 μM isobutyl-me...


US Patent US9227973 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7N9K
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM200559
PNG
(US9227973, 3)
Show SMILES N[C@@H]1[C@@H](CC[C@@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)c2ncccc12)c1cccc(F)c1F |r|
Show InChI InChI=1S/C31H26F2N6O2/c32-22-7-1-4-18(25(22)33)19-8-9-23(27-20(26(19)34)5-2-10-35-27)38-29(40)17-12-16-13-31(14-24(16)37-15-17)21-6-3-11-36-28(21)39-30(31)41/h1-7,10-12,15,19,23,26H,8-9,13-14,34H2,(H,38,40)(H,36,39,41)/t19-,23+,26+,31-/m0/s1
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n/an/a 6.30n/an/an/an/an/a37



Merck Sharp & Dohme Corp.

US Patent


Assay Description
RECOMBINANT RECEPTOR FUNCTIONAL ASSAY (Assay B): Cells were resuspended in DMEM/F12 (Hyclone) supplemented with 1 g/L BSA and 300 μM isobutyl-me...


US Patent US9227973 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7N9K
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM200561
PNG
(US9227973, 5 isomer A | US9227973, 6 isomer A)
Show SMILES O=C(NC1CC(Cc2cccnc12)c1ccccc1)c1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31 |r|
Show InChI InChI=1S/C30H25N5O2/c36-28(34-24-14-20(18-6-2-1-3-7-18)12-19-8-4-10-31-26(19)24)22-13-21-15-30(16-25(21)33-17-22)23-9-5-11-32-27(23)35-29(30)37/h1-11,13,17,20,24H,12,14-16H2,(H,34,36)(H,32,35,37)/t20?,24?,30-/m0/s1
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n/an/a 22n/an/an/an/an/a37



Merck Sharp & Dohme Corp.

US Patent


Assay Description
RECOMBINANT RECEPTOR FUNCTIONAL ASSAY (Assay B): Cells were resuspended in DMEM/F12 (Hyclone) supplemented with 1 g/L BSA and 300 μM isobutyl-me...


US Patent US9227973 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7N9K
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM200564
PNG
(US9227973, 8C)
Show SMILES F[C@@H]1[C@@H](CC[C@@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)c2ncccc12)c1cccc(F)c1F |r|
Show InChI InChI=1S/C31H24F3N5O2/c32-22-7-1-4-18(26(22)34)19-8-9-23(27-20(25(19)33)5-2-10-35-27)38-29(40)17-12-16-13-31(14-24(16)37-15-17)21-6-3-11-36-28(21)39-30(31)41/h1-7,10-12,15,19,23,25H,8-9,13-14H2,(H,38,40)(H,36,39,41)/t19-,23+,25+,31-/m0/s1
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n/an/a 22n/an/an/an/an/a37



Merck Sharp & Dohme Corp.

US Patent


Assay Description
RECOMBINANT RECEPTOR FUNCTIONAL ASSAY (Assay C): Cells were resuspended in DMEM/F12 (Hyclone) supplemented with 1 g/L BSA and 300 μM isobutyl-me...


US Patent US9227973 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7N9K
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM200560
PNG
(US9227973, 4)
Show SMILES N[C@@H]1[C@@H](CC[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)c2ncccc12)c1cccc(F)c1F |r|
Show InChI InChI=1S/C31H26F2N6O2/c32-22-7-1-4-18(25(22)33)19-8-9-23(27-20(26(19)34)5-2-10-35-27)38-29(40)17-12-16-13-31(14-24(16)37-15-17)21-6-3-11-36-28(21)39-30(31)41/h1-7,10-12,15,19,23,26H,8-9,13-14,34H2,(H,38,40)(H,36,39,41)/t19-,23-,26+,31-/m0/s1
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n/an/a 65n/an/an/an/an/a37



Merck Sharp & Dohme Corp.

US Patent


Assay Description
RECOMBINANT RECEPTOR FUNCTIONAL ASSAY (Assay B): Cells were resuspended in DMEM/F12 (Hyclone) supplemented with 1 g/L BSA and 300 μM isobutyl-me...


US Patent US9227973 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7N9K
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM200561
PNG
(US9227973, 5 isomer A | US9227973, 6 isomer A)
Show SMILES O=C(NC1CC(Cc2cccnc12)c1ccccc1)c1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31 |r|
Show InChI InChI=1S/C30H25N5O2/c36-28(34-24-14-20(18-6-2-1-3-7-18)12-19-8-4-10-31-26(19)24)22-13-21-15-30(16-25(21)33-17-22)23-9-5-11-32-27(23)35-29(30)37/h1-11,13,17,20,24H,12,14-16H2,(H,34,36)(H,32,35,37)/t20?,24?,30-/m0/s1
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n/an/a 78n/an/an/an/an/a37



Merck Sharp & Dohme Corp.

US Patent


Assay Description
RECOMBINANT RECEPTOR FUNCTIONAL ASSAY (Assay B): Cells were resuspended in DMEM/F12 (Hyclone) supplemented with 1 g/L BSA and 300 μM isobutyl-me...


US Patent US9227973 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7N9K
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM200566
PNG
(US9227973, 5 isomer B | US9227973, 6 isomer B)
Show SMILES O=C(NC1CC(Cc2cccnc12)c1ccccc1)c1cnc2C[C@@]3(Cc2c1)C(=O)Nc1ncccc31 |r|
Show InChI InChI=1S/C30H25N5O2/c36-28(34-24-14-20(18-6-2-1-3-7-18)12-19-8-4-10-31-26(19)24)22-13-21-15-30(16-25(21)33-17-22)23-9-5-11-32-27(23)35-29(30)37/h1-11,13,17,20,24H,12,14-16H2,(H,34,36)(H,32,35,37)/t20?,24?,30-/m1/s1
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n/an/a 150n/an/an/an/an/a37



Merck Sharp & Dohme Corp.

US Patent


Assay Description
RECOMBINANT RECEPTOR FUNCTIONAL ASSAY (Assay B): Cells were resuspended in DMEM/F12 (Hyclone) supplemented with 1 g/L BSA and 300 μM isobutyl-me...


US Patent US9227973 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7N9K
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM200558
PNG
(US9227973, 2)
Show SMILES N[C@H]1[C@@H](CC[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)c2ncccc12)c1cccc(F)c1F |r|
Show InChI InChI=1S/C31H26F2N6O2/c32-22-7-1-4-18(25(22)33)19-8-9-23(27-20(26(19)34)5-2-10-35-27)38-29(40)17-12-16-13-31(14-24(16)37-15-17)21-6-3-11-36-28(21)39-30(31)41/h1-7,10-12,15,19,23,26H,8-9,13-14,34H2,(H,38,40)(H,36,39,41)/t19-,23-,26-,31-/m0/s1
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n/an/a 290n/an/an/an/an/a37



Merck Sharp & Dohme Corp.

US Patent


Assay Description
RECOMBINANT RECEPTOR FUNCTIONAL ASSAY (Assay B): Cells were resuspended in DMEM/F12 (Hyclone) supplemented with 1 g/L BSA and 300 μM isobutyl-me...


US Patent US9227973 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7N9K
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM200563
PNG
(US9227973, 7A)
Show SMILES Fc1cccc([C@H]2CC[C@H](NC(=O)c3cnc4C[C@]5(Cc4c3)C(=O)Nc3ncccc53)c3ncccc3C2)c1F |r|
Show InChI InChI=1S/C31H25F2N5O2/c32-23-7-1-5-21(26(23)33)17-8-9-24(27-18(12-17)4-2-10-34-27)37-29(39)20-13-19-14-31(15-25(19)36-16-20)22-6-3-11-35-28(22)38-30(31)40/h1-7,10-11,13,16-17,24H,8-9,12,14-15H2,(H,37,39)(H,35,38,40)/t17-,24-,31-/m0/s1
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n/an/a 380n/an/an/an/an/a37



Merck Sharp & Dohme Corp.

US Patent


Assay Description
RECOMBINANT RECEPTOR FUNCTIONAL ASSAY (Assay B): Cells were resuspended in DMEM/F12 (Hyclone) supplemented with 1 g/L BSA and 300 μM isobutyl-me...


US Patent US9227973 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7N9K
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM200565
PNG
(BDBM200572 | US9227973, 9 isomer A | US9227973, 9 ...)
Show SMILES O=C(NC1COC(Cc2cccnc12)c1ccccc1)c1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31 |r|
Show InChI InChI=1S/C30H25N5O3/c36-28(34-24-17-38-25(18-6-2-1-3-7-18)13-19-8-4-10-31-26(19)24)21-12-20-14-30(15-23(20)33-16-21)22-9-5-11-32-27(22)35-29(30)37/h1-12,16,24-25H,13-15,17H2,(H,34,36)(H,32,35,37)/t24?,25?,30-/m0/s1
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n/an/a 480n/an/an/an/an/a37



Merck Sharp & Dohme Corp.

US Patent


Assay Description
RECOMBINANT RECEPTOR FUNCTIONAL ASSAY (Assay C): Cells were resuspended in DMEM/F12 (Hyclone) supplemented with 1 g/L BSA and 300 μM isobutyl-me...


US Patent US9227973 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7N9K
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM200569
PNG
(US9227973, 8 isomer D)
Show SMILES F[C@H]1[C@H](CC[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)c2ncccc12)c1cccc(F)c1F |r|
Show InChI InChI=1S/C31H24F3N5O2/c32-22-7-1-4-18(26(22)34)19-8-9-23(27-20(25(19)33)5-2-10-35-27)38-29(40)17-12-16-13-31(14-24(16)37-15-17)21-6-3-11-36-28(21)39-30(31)41/h1-7,10-12,15,19,23,25H,8-9,13-14H2,(H,38,40)(H,36,39,41)/t19-,23+,25+,31+/m1/s1
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n/an/a 570n/an/an/an/an/a37



Merck Sharp & Dohme Corp.

US Patent


Assay Description
RECOMBINANT RECEPTOR FUNCTIONAL ASSAY (Assay C): Cells were resuspended in DMEM/F12 (Hyclone) supplemented with 1 g/L BSA and 300 μM isobutyl-me...


US Patent US9227973 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7N9K
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM200565
PNG
(BDBM200572 | US9227973, 9 isomer A | US9227973, 9 ...)
Show SMILES O=C(NC1COC(Cc2cccnc12)c1ccccc1)c1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31 |r|
Show InChI InChI=1S/C30H25N5O3/c36-28(34-24-17-38-25(18-6-2-1-3-7-18)13-19-8-4-10-31-26(19)24)21-12-20-14-30(15-23(20)33-16-21)22-9-5-11-32-27(22)35-29(30)37/h1-12,16,24-25H,13-15,17H2,(H,34,36)(H,32,35,37)/t24?,25?,30-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/a37



Merck Sharp & Dohme Corp.

US Patent


Assay Description
RECOMBINANT RECEPTOR FUNCTIONAL ASSAY (Assay C): Cells were resuspended in DMEM/F12 (Hyclone) supplemented with 1 g/L BSA and 300 μM isobutyl-me...


US Patent US9227973 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7N9K
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM200565
PNG
(BDBM200572 | US9227973, 9 isomer A | US9227973, 9 ...)
Show SMILES O=C(NC1COC(Cc2cccnc12)c1ccccc1)c1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31 |r|
Show InChI InChI=1S/C30H25N5O3/c36-28(34-24-17-38-25(18-6-2-1-3-7-18)13-19-8-4-10-31-26(19)24)21-12-20-14-30(15-23(20)33-16-21)22-9-5-11-32-27(22)35-29(30)37/h1-12,16,24-25H,13-15,17H2,(H,34,36)(H,32,35,37)/t24?,25?,30-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/a37



Merck Sharp & Dohme Corp.

US Patent


Assay Description
RECOMBINANT RECEPTOR FUNCTIONAL ASSAY (Assay C): Cells were resuspended in DMEM/F12 (Hyclone) supplemented with 1 g/L BSA and 300 μM isobutyl-me...


US Patent US9227973 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7N9K
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM200565
PNG
(BDBM200572 | US9227973, 9 isomer A | US9227973, 9 ...)
Show SMILES O=C(NC1COC(Cc2cccnc12)c1ccccc1)c1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31 |r|
Show InChI InChI=1S/C30H25N5O3/c36-28(34-24-17-38-25(18-6-2-1-3-7-18)13-19-8-4-10-31-26(19)24)21-12-20-14-30(15-23(20)33-16-21)22-9-5-11-32-27(22)35-29(30)37/h1-12,16,24-25H,13-15,17H2,(H,34,36)(H,32,35,37)/t24?,25?,30-/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/a37



Merck Sharp & Dohme Corp.

US Patent


Assay Description
RECOMBINANT RECEPTOR FUNCTIONAL ASSAY (Assay C): Cells were resuspended in DMEM/F12 (Hyclone) supplemented with 1 g/L BSA and 300 μM isobutyl-me...


US Patent US9227973 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7N9K
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM200566
PNG
(US9227973, 5 isomer B | US9227973, 6 isomer B)
Show SMILES O=C(NC1CC(Cc2cccnc12)c1ccccc1)c1cnc2C[C@@]3(Cc2c1)C(=O)Nc1ncccc31 |r|
Show InChI InChI=1S/C30H25N5O2/c36-28(34-24-14-20(18-6-2-1-3-7-18)12-19-8-4-10-31-26(19)24)22-13-21-15-30(16-25(21)33-17-22)23-9-5-11-32-27(23)35-29(30)37/h1-11,13,17,20,24H,12,14-16H2,(H,34,36)(H,32,35,37)/t20?,24?,30-/m1/s1
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n/an/a 4.60E+3n/an/an/an/an/a37



Merck Sharp & Dohme Corp.

US Patent


Assay Description
RECOMBINANT RECEPTOR FUNCTIONAL ASSAY (Assay B): Cells were resuspended in DMEM/F12 (Hyclone) supplemented with 1 g/L BSA and 300 μM isobutyl-me...


US Patent US9227973 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7N9K
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%