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USPatent US10272077

Compile data set for download or QSAR
Found 14 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))		BDBM362044
PNG
(US10272077, Example 4 | US9833448, Example 4)
Show SMILES C[C@@H]1[C@@H](C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)N1CC(F)(F)F)c1c(F)ccc(F)c1F |r|
Show InChI InChI=1S/C29H23F6N5O3/c1-13-16(22-18(30)4-5-19(31)23(22)32)8-20(26(42)40(13)12-29(33,34)35)38-25(41)15-7-14-9-28(10-21(14)37-11-15)17-3-2-6-36-24(17)39-27(28)43/h2-7,11,13,16,20H,8-10,12H2,1H3,(H,38,41)(H,36,39,43)/t13-,16-,20+,28+/m1/s1
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 0.0150n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The binding of 125I-CGRP to receptors in SK-N-MC cell membranes was carried out essentially as described (Edvinsson et al. (2001) Eur. J. Pharmacol. ...

J Med Chem 51: 5663-79 (2008)


BindingDB Entry DOI: 10.7270/Q25X2C8C
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM362171
PNG
(US10272077, Example 5 | US9833448, Example 5)
Show SMILES C[C@@H]1[C@@H](C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)N1CC(F)(F)F)c1cc(F)cc(F)c1F |r|
Show InChI InChI=1S/C29H23F6N5O3/c1-13-17(18-6-16(30)7-20(31)23(18)32)8-21(26(42)40(13)12-29(33,34)35)38-25(41)15-5-14-9-28(10-22(14)37-11-15)19-3-2-4-36-24(19)39-27(28)43/h2-7,11,13,17,21H,8-10,12H2,1H3,(H,38,41)(H,36,39,43)/t13-,17-,21+,28+/m1/s1
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GlaxoSmithKline



Assay Description
The binding of 125I-CGRP to receptors in SK-N-MC cell membranes was carried out essentially as described (Edvinsson et al. (2001) Eur. J. Pharmacol. ...

J Med Chem 51: 5663-79 (2008)


BindingDB Entry DOI: 10.7270/Q25X2C8C
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM381649
PNG
(US10272077, Example 17)
Show SMILES C[C@@H]1[C@@H](C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)N1CC1CCC1)c1cccc(F)c1F |r|
Show InChI InChI=1S/C32H31F2N5O3/c1-17-22(21-7-3-9-24(33)27(21)34)12-25(30(41)39(17)16-18-5-2-6-18)37-29(40)20-11-19-13-32(14-26(19)36-15-20)23-8-4-10-35-28(23)38-31(32)42/h3-4,7-11,15,17-18,22,25H,2,5-6,12-14,16H2,1H3,(H,37,40)(H,35,38,42)/t17-,22-,25+,32+/m1/s1
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GlaxoSmithKline



Assay Description
The binding of 125I-CGRP to receptors in SK-N-MC cell membranes was carried out essentially as described (Edvinsson et al. (2001) Eur. J. Pharmacol. ...

J Med Chem 51: 5663-79 (2008)


BindingDB Entry DOI: 10.7270/Q25X2C8C
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM361595
PNG
(US10272077, Example 3 | US9833448, Example 3)
Show SMILES C[C@@H]1[C@@H](C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)N1CC(F)(F)F)c1ccccc1C |r|
Show InChI InChI=1S/C30H28F3N5O3/c1-16-6-3-4-7-20(16)21-11-23(27(40)38(17(21)2)15-30(31,32)33)36-26(39)19-10-18-12-29(13-24(18)35-14-19)22-8-5-9-34-25(22)37-28(29)41/h3-10,14,17,21,23H,11-13,15H2,1-2H3,(H,36,39)(H,34,37,41)/t17-,21-,23+,29+/m1/s1
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GlaxoSmithKline



Assay Description
The binding of 125I-CGRP to receptors in SK-N-MC cell membranes was carried out essentially as described (Edvinsson et al. (2001) Eur. J. Pharmacol. ...

J Med Chem 51: 5663-79 (2008)


BindingDB Entry DOI: 10.7270/Q25X2C8C
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM361594
PNG
(US10272077, Example 1 | US9833448, Example 1)
Show SMILES C[C@@H]1[C@@H](C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)N1CC(F)(F)F)c1ccccc1 |r|
Show InChI InChI=1S/C29H26F3N5O3/c1-16-20(17-6-3-2-4-7-17)11-22(26(39)37(16)15-29(30,31)32)35-25(38)19-10-18-12-28(13-23(18)34-14-19)21-8-5-9-33-24(21)36-27(28)40/h2-10,14,16,20,22H,11-13,15H2,1H3,(H,35,38)(H,33,36,40)/t16-,20-,22+,28+/m1/s1
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GlaxoSmithKline



Assay Description
The binding of 125I-CGRP to receptors in SK-N-MC cell membranes was carried out essentially as described (Edvinsson et al. (2001) Eur. J. Pharmacol. ...

J Med Chem 51: 5663-79 (2008)


BindingDB Entry DOI: 10.7270/Q25X2C8C
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM362175
PNG
(US10272077, Example 26 | US9833448, Example 26)
Show SMILES C[C@@H]1[C@@H](C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)N1CC1(CC1)C(F)(F)F)c1ccccc1 |r|
Show InChI InChI=1S/C32H30F3N5O3/c1-18-22(19-6-3-2-4-7-19)13-24(28(42)40(18)17-30(9-10-30)32(33,34)35)38-27(41)21-12-20-14-31(15-25(20)37-16-21)23-8-5-11-36-26(23)39-29(31)43/h2-8,11-12,16,18,22,24H,9-10,13-15,17H2,1H3,(H,38,41)(H,36,39,43)/t18-,22-,24+,31+/m1/s1
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GlaxoSmithKline



Assay Description
The binding of 125I-CGRP to receptors in SK-N-MC cell membranes was carried out essentially as described (Edvinsson et al. (2001) Eur. J. Pharmacol. ...

J Med Chem 51: 5663-79 (2008)


BindingDB Entry DOI: 10.7270/Q25X2C8C
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM362176
PNG
(US10272077, Example 30 | US9833448, Example 30)
Show SMILES C[C@@H]1[C@@H](C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncc(cc42)C#N)C(=O)N1CC(F)(F)F)c1ccccc1 |r|
Show InChI InChI=1S/C30H25F3N6O3/c1-16-21(18-5-3-2-4-6-18)9-23(27(41)39(16)15-30(31,32)33)37-26(40)20-8-19-10-29(11-24(19)35-14-20)22-7-17(12-34)13-36-25(22)38-28(29)42/h2-8,13-14,16,21,23H,9-11,15H2,1H3,(H,37,40)(H,36,38,42)/t16-,21-,23+,29+/m1/s1
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GlaxoSmithKline



Assay Description
The binding of 125I-CGRP to receptors in SK-N-MC cell membranes was carried out essentially as described (Edvinsson et al. (2001) Eur. J. Pharmacol. ...

J Med Chem 51: 5663-79 (2008)


BindingDB Entry DOI: 10.7270/Q25X2C8C
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM362177
PNG
(US10272077, Example 31 | US9833448, Example 31)
Show SMILES C[C@@H]1[C@@H](C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncncc42)C(=O)N1CC(F)(F)F)c1ccccc1 |r|
Show InChI InChI=1S/C28H25F3N6O3/c1-15-19(16-5-3-2-4-6-16)8-21(25(39)37(15)13-28(29,30)31)35-24(38)18-7-17-9-27(10-22(17)33-11-18)20-12-32-14-34-23(20)36-26(27)40/h2-7,11-12,14-15,19,21H,8-10,13H2,1H3,(H,35,38)(H,32,34,36,40)/t15-,19-,21+,27+/m1/s1
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 0.170n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The binding of 125I-CGRP to receptors in SK-N-MC cell membranes was carried out essentially as described (Edvinsson et al. (2001) Eur. J. Pharmacol. ...

J Med Chem 51: 5663-79 (2008)


BindingDB Entry DOI: 10.7270/Q25X2C8C
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM362172
PNG
(US10272077, Example 6 | US9833448, Example 6)
Show SMILES Fc1ccccc1[C@@H]1C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)N(CC(F)(F)F)C1 |r|
Show InChI InChI=1S/C28H23F4N5O3/c29-20-6-2-1-4-18(20)17-9-21(25(39)37(13-17)14-28(30,31)32)35-24(38)16-8-15-10-27(11-22(15)34-12-16)19-5-3-7-33-23(19)36-26(27)40/h1-8,12,17,21H,9-11,13-14H2,(H,35,38)(H,33,36,40)/t17-,21+,27+/m1/s1
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GlaxoSmithKline



Assay Description
The binding of 125I-CGRP to receptors in SK-N-MC cell membranes was carried out essentially as described (Edvinsson et al. (2001) Eur. J. Pharmacol. ...

J Med Chem 51: 5663-79 (2008)


BindingDB Entry DOI: 10.7270/Q25X2C8C
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM362173
PNG
(US10272077, Example 11 | US9833448, Example 11)
Show SMILES Fc1cccc(Cl)c1[C@@H]1C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)N(CC(F)(F)F)C1 |r|
Show InChI InChI=1S/C28H22ClF4N5O3/c29-18-4-1-5-19(30)22(18)16-8-20(25(40)38(12-16)13-28(31,32)33)36-24(39)15-7-14-9-27(10-21(14)35-11-15)17-3-2-6-34-23(17)37-26(27)41/h1-7,11,16,20H,8-10,12-13H2,(H,36,39)(H,34,37,41)/t16-,20+,27+/m1/s1
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GlaxoSmithKline



Assay Description
The binding of 125I-CGRP to receptors in SK-N-MC cell membranes was carried out essentially as described (Edvinsson et al. (2001) Eur. J. Pharmacol. ...

J Med Chem 51: 5663-79 (2008)


BindingDB Entry DOI: 10.7270/Q25X2C8C
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM362180
PNG
(US10272077, Example 8 from US 2010/0179166 | US983...)
Show SMILES CC(C)(O)CN1C[C@@H](CC[C@@H](NC(=O)c2ccc3CC4(Cc3c2)C(=O)Nc2ncccc42)C1=O)c1cccc(F)c1F |r|
Show InChI InChI=1S/C32H32F2N4O4/c1-31(2,42)17-38-16-20(22-5-3-7-24(33)26(22)34)10-11-25(29(38)40)36-28(39)18-8-9-19-14-32(15-21(19)13-18)23-6-4-12-35-27(23)37-30(32)41/h3-9,12-13,20,25,42H,10-11,14-17H2,1-2H3,(H,36,39)(H,35,37,41)/t20-,25-,32?/m1/s1
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GlaxoSmithKline



Assay Description
The binding of 125I-CGRP to receptors in SK-N-MC cell membranes was carried out essentially as described (Edvinsson et al. (2001) Eur. J. Pharmacol. ...

J Med Chem 51: 5663-79 (2008)


BindingDB Entry DOI: 10.7270/Q25X2C8C
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM362179
PNG
(US10272077, Example 9 from U.S. Pat. No. 7,390,798...)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)c3ccc4CC5(Cc4c3)C(=O)Nc3ncccc53)C(=O)N(CC(F)(F)F)C2)c1F |r|
Show InChI InChI=1S/C30H25F5N4O3/c31-22-5-1-3-20(24(22)32)18-8-9-23(27(41)39(14-18)15-30(33,34)35)37-26(40)16-6-7-17-12-29(13-19(17)11-16)21-4-2-10-36-25(21)38-28(29)42/h1-7,10-11,18,23H,8-9,12-15H2,(H,37,40)(H,36,38,42)/t18-,23-,29?/m1/s1
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 1.90n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The binding of 125I-CGRP to receptors in SK-N-MC cell membranes was carried out essentially as described (Edvinsson et al. (2001) Eur. J. Pharmacol. ...

J Med Chem 51: 5663-79 (2008)


BindingDB Entry DOI: 10.7270/Q25X2C8C
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM362181
PNG
(US10272077, Example 32 from U.S. Pat. No. 7,390,79...)
Show SMILES CC(C)(O)c1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)c1cc2CC3(Cc2cn1)C(=O)Nc1ncccc31 |r|
Show InChI InChI=1S/C32H30F2N6O3/c1-31(2,43)25-15-37-28-23(9-8-17(16-40(25)28)20-5-3-7-22(33)26(20)34)38-29(41)24-11-18-12-32(13-19(18)14-36-24)21-6-4-10-35-27(21)39-30(32)42/h3-7,10-11,14-15,17,23,43H,8-9,12-13,16H2,1-2H3,(H,38,41)(H,35,39,42)/t17-,23-,32?/m1/s1
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 4.30n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The binding of 125I-CGRP to receptors in SK-N-MC cell membranes was carried out essentially as described (Edvinsson et al. (2001) Eur. J. Pharmacol. ...

J Med Chem 51: 5663-79 (2008)


BindingDB Entry DOI: 10.7270/Q25X2C8C
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM362178
PNG
(US10272077, Example 8 from U.S. Pat. No. 7,390,798...)
Show SMILES CN1C[C@@H](CC[C@@H](NC(=O)c2ccc3CC4(Cc3c2)C(=O)Nc2ncccc42)C1=O)c1cccc(F)c1F |r|
Show InChI InChI=1S/C29H26F2N4O3/c1-35-15-18(20-4-2-6-22(30)24(20)31)9-10-23(27(35)37)33-26(36)16-7-8-17-13-29(14-19(17)12-16)21-5-3-11-32-25(21)34-28(29)38/h2-8,11-12,18,23H,9-10,13-15H2,1H3,(H,33,36)(H,32,34,38)/t18-,23-,29?/m1/s1
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 7.40n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The binding of 125I-CGRP to receptors in SK-N-MC cell membranes was carried out essentially as described (Edvinsson et al. (2001) Eur. J. Pharmacol. ...

J Med Chem 51: 5663-79 (2008)


BindingDB Entry DOI: 10.7270/Q25X2C8C
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%