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Patent code US9695176

Compile Data Set for Download or QSAR
Found 4 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))		BDBM50441044
PNG
(CHEMBL2430166 | US9695176, 4)
Show SMILES Cc1cc(CC(OC(=O)N2CCC(CC2)c2cc3ccccc3[nH]c2=O)c2ncc3CN(CCn23)C2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C37H43N7O3/c1-24-17-25(18-28-21-39-41-34(24)28)19-33(35-38-22-30-23-43(15-16-44(30)35)29-8-3-2-4-9-29)47-37(46)42-13-11-26(12-14-42)31-20-27-7-5-6-10-32(27)40-36(31)45/h5-7,10,17-18,20-22,26,29,33H,2-4,8-9,11-16,19,23H2,1H3,(H,39,41)(H,40,45)
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US Patent
n/an/a 0.220n/an/an/an/a7.525



Bristol-Myers Squibb Company

US Patent


Assay Description
The compounds of invention were solubilized and carried through serial dilutions using 100% DMSO. Aliquots from the compound serial dilutions were fu...

US Patent US9695176 (2017)


BindingDB Entry DOI: 10.7270/Q257195X
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50441043
PNG
(CHEMBL2430165 | US9695176, 1)
Show SMILES Cc1cc(CC(OC(=O)N2CCC(CC2)c2cc3ccccc3[nH]c2=O)c2ncc3CN(Cc4ccccc4)CCn23)cc2cn[nH]c12
Show InChI InChI=1S/C38H39N7O3/c1-25-17-27(18-30-21-40-42-35(25)30)19-34(36-39-22-31-24-43(15-16-45(31)36)23-26-7-3-2-4-8-26)48-38(47)44-13-11-28(12-14-44)32-20-29-9-5-6-10-33(29)41-37(32)46/h2-10,17-18,20-22,28,34H,11-16,19,23-24H2,1H3,(H,40,42)(H,41,46)
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US Patent
n/an/a 0.260n/an/an/an/a7.525



Bristol-Myers Squibb Company

US Patent


Assay Description
The compounds of invention were solubilized and carried through serial dilutions using 100% DMSO. Aliquots from the compound serial dilutions were fu...

US Patent US9695176 (2017)


BindingDB Entry DOI: 10.7270/Q257195X
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50441042
PNG
(CHEMBL2430164 | US9695176, 2)
Show SMILES CCN1CCn2c(C1)cnc2C(Cc1cc(C)c2[nH]ncc2c1)OC(=O)N1CCC(CC1)c1cc2ccccc2[nH]c1=O
Show InChI InChI=1S/C33H37N7O3/c1-3-38-12-13-40-26(20-38)19-34-31(40)29(16-22-14-21(2)30-25(15-22)18-35-37-30)43-33(42)39-10-8-23(9-11-39)27-17-24-6-4-5-7-28(24)36-32(27)41/h4-7,14-15,17-19,23,29H,3,8-13,16,20H2,1-2H3,(H,35,37)(H,36,41)
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n/an/a 1.70n/an/an/an/a7.525



Bristol-Myers Squibb Company

US Patent


Assay Description
The compounds of invention were solubilized and carried through serial dilutions using 100% DMSO. Aliquots from the compound serial dilutions were fu...

US Patent US9695176 (2017)


BindingDB Entry DOI: 10.7270/Q257195X
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50441041
PNG
(CHEMBL2430163 | US9695176, 3)
Show SMILES Cc1cc(CC(OC(=O)N2CCC(CC2)c2cc3ccccc3[nH]c2=O)c2ncc3CNCCn23)cc2cn[nH]c12
Show InChI InChI=1S/C31H33N7O3/c1-19-12-20(13-23-16-34-36-28(19)23)14-27(29-33-18-24-17-32-8-11-38(24)29)41-31(40)37-9-6-21(7-10-37)25-15-22-4-2-3-5-26(22)35-30(25)39/h2-5,12-13,15-16,18,21,27,32H,6-11,14,17H2,1H3,(H,34,36)(H,35,39)
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n/an/a 2.95n/an/an/an/a7.525



Bristol-Myers Squibb Company

US Patent


Assay Description
The compounds of invention were solubilized and carried through serial dilutions using 100% DMSO. Aliquots from the compound serial dilutions were fu...

US Patent US9695176 (2017)


BindingDB Entry DOI: 10.7270/Q257195X
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%