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Compile Data Set for Download or QSAR

Found 153 hits Enz. Inhib. hit(s) with Target = 'calcitonin gene-related peptide (cgrp alpha)'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM?mit=repeat
Kd
nM
EC50/IC50
nM?mit=repeat
koff
s-1
kon
M-1s-1
pHTemp
°C
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM23402
PNG
(5-(1,1-dioxo-1,2-thiazinan-2-yl)-N-[(4-fluoropheny...)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)
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7.30E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50356278
PNG
(CHEMBL1910947)
Show SMILES Oc1c(Br)cc(nc1C(=O)NCc1cc(F)cc(F)c1)N1CCCCS1(=O)=O
Show InChI InChI=1S/C17H16BrF2N3O4S/c18-13-8-14(23-3-1-2-4-28(23,26)27)22-15(16(13)24)17(25)21-9-10-5-11(19)7-12(20)6-10/h5-8,24H,1-4,9H2,(H,21,25)
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7.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CGRP receptor expressed in huamn HEK293 cells coexpressing CLR/RAMP1 assessed as inhibition of CGRP-stimulated cAMP production af...


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50356285
PNG
(CHEMBL1910939)
Show SMILES CC(C)(C)OC(=O)CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
Show InChI InChI=1S/C19H24N4O6S/c1-19(2,3)29-13(24)11-21-18(26)15-16(25)14-12(7-6-8-20-14)17(22-15)23-9-4-5-10-30(23,27)28/h6-8,25H,4-5,9-11H2,1-3H3,(H,21,26)
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8.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50356295
PNG
(CHEMBL1910950)
Show SMILES CC(C)(C)NC(=O)CNC(=O)c1nc(cc(Br)c1O)N1CCCCS1(=O)=O
Show InChI InChI=1S/C16H23BrN4O5S/c1-16(2,3)20-12(22)9-18-15(24)13-14(23)10(17)8-11(19-13)21-6-4-5-7-27(21,25)26/h8,23H,4-7,9H2,1-3H3,(H,18,24)(H,20,22)
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1.10E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50356284
PNG
(CHEMBL1910938)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1cccnc1
Show InChI InChI=1S/C19H19N5O4S/c25-17-15-14(6-4-8-21-15)18(24-9-1-2-10-29(24,27)28)23-16(17)19(26)22-12-13-5-3-7-20-11-13/h3-8,11,25H,1-2,9-10,12H2,(H,22,26)
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1.40E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50356283
PNG
(CHEMBL246535)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1ccccc1
Show InChI InChI=1S/C20H20N4O4S/c25-18-16-15(9-6-10-21-16)19(24-11-4-5-12-29(24,27)28)23-17(18)20(26)22-13-14-7-2-1-3-8-14/h1-3,6-10,25H,4-5,11-13H2,(H,22,26)
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1.60E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50356289
PNG
(CHEMBL1910943)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2ccccc12)C(=O)NCc1cccc(F)c1
Show InChI InChI=1S/C21H20FN3O4S/c22-15-7-5-6-14(12-15)13-23-21(27)18-19(26)16-8-1-2-9-17(16)20(24-18)25-10-3-4-11-30(25,28)29/h1-2,5-9,12,26H,3-4,10-11,13H2,(H,23,27)
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2.60E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50356292
PNG
(CHEMBL1910946)
Show SMILES Oc1ccc(nc1C(=O)NCc1cc(F)cc(F)c1)N1CCCCS1(=O)=O
Show InChI InChI=1S/C17H17F2N3O4S/c18-12-7-11(8-13(19)9-12)10-20-17(24)16-14(23)3-4-15(21-16)22-5-1-2-6-27(22,25)26/h3-4,7-9,23H,1-2,5-6,10H2,(H,20,24)
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4.50E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50356291
PNG
(CHEMBL1910945)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)OCc1cc(F)cc(F)c1
Show InChI InChI=1S/C20H17F2N3O5S/c21-13-8-12(9-14(22)10-13)11-30-20(27)17-18(26)16-15(4-3-5-23-16)19(24-17)25-6-1-2-7-31(25,28)29/h3-5,8-10,26H,1-2,6-7,11H2
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>1.00E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50356290
PNG
(CHEMBL1910944)
Show SMILES Oc1c(cc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1cc(F)cc(F)c1
Show InChI InChI=1S/C21H19F2N3O4S/c22-14-8-13(9-15(23)10-14)12-25-21(28)17-11-18(26-6-1-2-7-31(26,29)30)16-4-3-5-24-19(16)20(17)27/h3-5,8-11,27H,1-2,6-7,12H2,(H,25,28)
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>1.00E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50356288
PNG
(CHEMBL1910942)
Show SMILES Fc1ccc(CNC(=O)c2cc3ncccc3c(n2)N2CCCCS2(=O)=O)cc1
Show InChI InChI=1S/C20H19FN4O3S/c21-15-7-5-14(6-8-15)13-23-20(26)18-12-17-16(4-3-9-22-17)19(24-18)25-10-1-2-11-29(25,27)28/h3-9,12H,1-2,10-11,13H2,(H,23,26)
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>1.00E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50224431
PNG
(CHEMBL236593 | MK-0974 | N-[(3R,6S)-6-(2,3-difluor...)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC(CC3)n3c4cccnc4[nH]c3=O)C(=O)N(CC(F)(F)F)C2)c1F
Show InChI InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CGRP receptor expressed in huamn HEK293 cells coexpressing CLR/RAMP1 assessed as inhibition of CGRP-stimulated cAMP production af...


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50356293
PNG
(CHEMBL1910948)
Show SMILES COc1c(Br)cc(nc1C(=O)NCc1cc(F)cc(F)c1)N1CCCCS1(=O)=O
Show InChI InChI=1S/C18H18BrF2N3O4S/c1-28-17-14(19)9-15(24-4-2-3-5-29(24,26)27)23-16(17)18(25)22-10-11-6-12(20)8-13(21)7-11/h6-9H,2-5,10H2,1H3,(H,22,25)
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>1.00E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50356278
PNG
(CHEMBL1910947)
Show SMILES Oc1c(Br)cc(nc1C(=O)NCc1cc(F)cc(F)c1)N1CCCCS1(=O)=O
Show InChI InChI=1S/C17H16BrF2N3O4S/c18-13-8-14(23-3-1-2-4-28(23,26)27)22-15(16(13)24)17(25)21-9-10-5-11(19)7-12(20)6-10/h5-8,24H,1-4,9H2,(H,21,25)
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>1.00E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay in the absence of MgCl2


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50150448
PNG
(CHEMBL3769822)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2ccccc2)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C33H44N6O2/c1-24-20-25(21-28-23-34-36-31(24)28)22-30(32(40)38-18-12-29(13-19-38)37-14-6-3-7-15-37)35-33(41)39-16-10-27(11-17-39)26-8-4-2-5-9-26/h2,4-5,8-9,20-21,23,27,29-30H,3,6-7,10-19,22H2,1H3,(H,34,36)(H,35,41)/t30-/m1/s1
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n/an/a 460n/an/an/an/an/an/a



Bristol-Myers Squibb Discovery

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter


Bioorg Med Chem Lett 26: 1229-32 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.026
BindingDB Entry DOI: 10.7270/Q2NG4SH3
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50150449
PNG
(CHEMBL3770204)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCN(CC2)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C34H41F6N7O2/c1-22-15-23(16-24-21-41-43-30(22)24)17-29(31(48)46-9-5-27(6-10-46)44-7-3-2-4-8-44)42-32(49)47-13-11-45(12-14-47)28-19-25(33(35,36)37)18-26(20-28)34(38,39)40/h15-16,18-21,27,29H,2-14,17H2,1H3,(H,41,43)(H,42,49)/t29-/m1/s1
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n/an/a 190n/an/an/an/an/an/a



Bristol-Myers Squibb Discovery

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter


Bioorg Med Chem Lett 26: 1229-32 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.026
BindingDB Entry DOI: 10.7270/Q2NG4SH3
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50150450
PNG
(CHEMBL3769667)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCN(CC2)c2ccc(F)cc2S(C)(=O)=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C33H44FN7O4S/c1-23-18-24(19-25-22-35-37-31(23)25)20-28(32(42)40-12-8-27(9-13-40)38-10-4-3-5-11-38)36-33(43)41-16-14-39(15-17-41)29-7-6-26(34)21-30(29)46(2,44)45/h6-7,18-19,21-22,27-28H,3-5,8-17,20H2,1-2H3,(H,35,37)(H,36,43)/t28-/m1/s1
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n/an/a 2.90n/an/an/an/an/an/a



Bristol-Myers Squibb Discovery

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter


Bioorg Med Chem Lett 26: 1229-32 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.026
BindingDB Entry DOI: 10.7270/Q2NG4SH3
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50150451
PNG
(CHEMBL3770496)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCN(CC2)c2ccc(cc2F)S(C)(=O)=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C33H44FN7O4S/c1-23-18-24(19-25-22-35-37-31(23)25)20-29(32(42)40-12-8-26(9-13-40)38-10-4-3-5-11-38)36-33(43)41-16-14-39(15-17-41)30-7-6-27(21-28(30)34)46(2,44)45/h6-7,18-19,21-22,26,29H,3-5,8-17,20H2,1-2H3,(H,35,37)(H,36,43)/t29-/m1/s1
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n/an/a 34n/an/an/an/an/an/a



Bristol-Myers Squibb Discovery

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter


Bioorg Med Chem Lett 26: 1229-32 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.026
BindingDB Entry DOI: 10.7270/Q2NG4SH3
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50150452
PNG
(CHEMBL3771052)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCN(CC2)c2ccc(F)c(F)c2)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C32H41F2N7O2/c1-22-17-23(18-24-21-35-37-30(22)24)19-29(31(42)40-11-7-25(8-12-40)38-9-3-2-4-10-38)36-32(43)41-15-13-39(14-16-41)26-5-6-27(33)28(34)20-26/h5-6,17-18,20-21,25,29H,2-4,7-16,19H2,1H3,(H,35,37)(H,36,43)/t29-/m1/s1
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n/an/a 97n/an/an/an/an/an/a



Bristol-Myers Squibb Discovery

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter


Bioorg Med Chem Lett 26: 1229-32 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.026
BindingDB Entry DOI: 10.7270/Q2NG4SH3
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50150453
PNG
(CHEMBL3770666)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCN(CC2)c2ccc(F)cc2F)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C32H41F2N7O2/c1-22-17-23(18-24-21-35-37-30(22)24)19-28(31(42)40-11-7-26(8-12-40)38-9-3-2-4-10-38)36-32(43)41-15-13-39(14-16-41)29-6-5-25(33)20-27(29)34/h5-6,17-18,20-21,26,28H,2-4,7-16,19H2,1H3,(H,35,37)(H,36,43)/t28-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Bristol-Myers Squibb Discovery

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter


Bioorg Med Chem Lett 26: 1229-32 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.026
BindingDB Entry DOI: 10.7270/Q2NG4SH3
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50150454
PNG
(CHEMBL3770165)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCN(CC2)c2ccc(cc2Cl)S(C)(=O)=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C33H44ClN7O4S/c1-23-18-24(19-25-22-35-37-31(23)25)20-29(32(42)40-12-8-26(9-13-40)38-10-4-3-5-11-38)36-33(43)41-16-14-39(15-17-41)30-7-6-27(21-28(30)34)46(2,44)45/h6-7,18-19,21-22,26,29H,3-5,8-17,20H2,1-2H3,(H,35,37)(H,36,43)/t29-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Bristol-Myers Squibb Discovery

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter


Bioorg Med Chem Lett 26: 1229-32 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.026
BindingDB Entry DOI: 10.7270/Q2NG4SH3
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50150455
PNG
(CHEMBL3769749)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCN(CC2)c2ccc(Cl)c(Cl)c2)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C32H41Cl2N7O2/c1-22-17-23(18-24-21-35-37-30(22)24)19-29(31(42)40-11-7-25(8-12-40)38-9-3-2-4-10-38)36-32(43)41-15-13-39(14-16-41)26-5-6-27(33)28(34)20-26/h5-6,17-18,20-21,25,29H,2-4,7-16,19H2,1H3,(H,35,37)(H,36,43)/t29-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Bristol-Myers Squibb Discovery

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter


Bioorg Med Chem Lett 26: 1229-32 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.026
BindingDB Entry DOI: 10.7270/Q2NG4SH3
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50150456
PNG
(CHEMBL3770964)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCN(CC2)c2ccc(Cl)cc2Cl)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C32H41Cl2N7O2/c1-22-17-23(18-24-21-35-37-30(22)24)19-28(31(42)40-11-7-26(8-12-40)38-9-3-2-4-10-38)36-32(43)41-15-13-39(14-16-41)29-6-5-25(33)20-27(29)34/h5-6,17-18,20-21,26,28H,2-4,7-16,19H2,1H3,(H,35,37)(H,36,43)/t28-/m1/s1
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n/an/a 4.30n/an/an/an/an/an/a



Bristol-Myers Squibb Discovery

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter


Bioorg Med Chem Lett 26: 1229-32 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.026
BindingDB Entry DOI: 10.7270/Q2NG4SH3
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50150457
PNG
(CHEMBL3769530)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCN(CC2)c2cccc(Cl)c2Cl)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C32H41Cl2N7O2/c1-22-18-23(19-24-21-35-37-30(22)24)20-27(31(42)40-12-8-25(9-13-40)38-10-3-2-4-11-38)36-32(43)41-16-14-39(15-17-41)28-7-5-6-26(33)29(28)34/h5-7,18-19,21,25,27H,2-4,8-17,20H2,1H3,(H,35,37)(H,36,43)/t27-/m1/s1
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n/an/a 350n/an/an/an/an/an/a



Bristol-Myers Squibb Discovery

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter


Bioorg Med Chem Lett 26: 1229-32 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.026
BindingDB Entry DOI: 10.7270/Q2NG4SH3
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50150458
PNG
(CHEMBL3770323)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCN(CC2)c2ccc(cc2)-c2ccccc2)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C38H47N7O2/c1-28-24-29(25-32-27-39-41-36(28)32)26-35(37(46)44-18-14-34(15-19-44)42-16-6-3-7-17-42)40-38(47)45-22-20-43(21-23-45)33-12-10-31(11-13-33)30-8-4-2-5-9-30/h2,4-5,8-13,24-25,27,34-35H,3,6-7,14-23,26H2,1H3,(H,39,41)(H,40,47)/t35-/m1/s1
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n/an/a 46n/an/an/an/an/an/a



Bristol-Myers Squibb Discovery

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter


Bioorg Med Chem Lett 26: 1229-32 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.026
BindingDB Entry DOI: 10.7270/Q2NG4SH3
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50150459
PNG
(CHEMBL3771361)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCN(CC2)c2ccccc2-c2ccccc2)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C38H47N7O2/c1-28-24-29(25-31-27-39-41-36(28)31)26-34(37(46)44-18-14-32(15-19-44)42-16-8-3-9-17-42)40-38(47)45-22-20-43(21-23-45)35-13-7-6-12-33(35)30-10-4-2-5-11-30/h2,4-7,10-13,24-25,27,32,34H,3,8-9,14-23,26H2,1H3,(H,39,41)(H,40,47)/t34-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Bristol-Myers Squibb Discovery

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter


Bioorg Med Chem Lett 26: 1229-32 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.026
BindingDB Entry DOI: 10.7270/Q2NG4SH3
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50150460
PNG
(CHEMBL3770927)
Show SMILES CCOC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)N[C@H](Cc1cc(C)c2[nH]ncc2c1)C(=O)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C35H47N7O4/c1-3-46-34(44)27-7-9-29(10-8-27)40-17-19-42(20-18-40)35(45)37-31(23-26-21-25(2)32-28(22-26)24-36-38-32)33(43)41-15-11-30(12-16-41)39-13-5-4-6-14-39/h7-10,21-22,24,30-31H,3-6,11-20,23H2,1-2H3,(H,36,38)(H,37,45)/t31-/m1/s1
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n/an/a 44n/an/an/an/an/an/a



Bristol-Myers Squibb Discovery

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter


Bioorg Med Chem Lett 26: 1229-32 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.026
BindingDB Entry DOI: 10.7270/Q2NG4SH3
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50150461
PNG
(CHEMBL3769447)
Show SMILES COC(=O)c1ccccc1N1CCN(CC1)C(=O)N[C@H](Cc1cc(C)c2[nH]ncc2c1)C(=O)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C34H45N7O4/c1-24-20-25(21-26-23-35-37-31(24)26)22-29(32(42)40-14-10-27(11-15-40)38-12-6-3-7-13-38)36-34(44)41-18-16-39(17-19-41)30-9-5-4-8-28(30)33(43)45-2/h4-5,8-9,20-21,23,27,29H,3,6-7,10-19,22H2,1-2H3,(H,35,37)(H,36,44)/t29-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Bristol-Myers Squibb Discovery

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter


Bioorg Med Chem Lett 26: 1229-32 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.026
BindingDB Entry DOI: 10.7270/Q2NG4SH3
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50150462
PNG
(CHEMBL3771287)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCN(CC2)c2ccc(cc2)C#N)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C33H42N8O2/c1-24-19-26(20-27-23-35-37-31(24)27)21-30(32(42)40-13-9-29(10-14-40)38-11-3-2-4-12-38)36-33(43)41-17-15-39(16-18-41)28-7-5-25(22-34)6-8-28/h5-8,19-20,23,29-30H,2-4,9-18,21H2,1H3,(H,35,37)(H,36,43)/t30-/m1/s1
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n/an/a 99n/an/an/an/an/an/a



Bristol-Myers Squibb Discovery

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter


Bioorg Med Chem Lett 26: 1229-32 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.026
BindingDB Entry DOI: 10.7270/Q2NG4SH3
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50150463
PNG
(CHEMBL3771371)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2cc3ccccc3cc2C#N)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C38H45N7O2/c1-26-19-27(20-32-25-40-42-36(26)32)21-35(37(46)44-17-11-33(12-18-44)43-13-5-2-6-14-43)41-38(47)45-15-9-28(10-16-45)34-23-30-8-4-3-7-29(30)22-31(34)24-39/h3-4,7-8,19-20,22-23,25,28,33,35H,2,5-6,9-18,21H2,1H3,(H,40,42)(H,41,47)/t35-/m1/s1
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n/an/a 0.110n/an/an/an/an/an/a



Bristol-Myers Squibb Discovery

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter


Bioorg Med Chem Lett 26: 1229-32 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.026
BindingDB Entry DOI: 10.7270/Q2NG4SH3
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50150464
PNG
(CHEMBL3771314)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2cc3ccccc3cc2Cl)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C37H45ClN6O2/c1-25-19-26(20-30-24-39-41-35(25)30)21-34(36(45)43-17-11-31(12-18-43)42-13-5-2-6-14-42)40-37(46)44-15-9-27(10-16-44)32-22-28-7-3-4-8-29(28)23-33(32)38/h3-4,7-8,19-20,22-24,27,31,34H,2,5-6,9-18,21H2,1H3,(H,39,41)(H,40,46)/t34-/m1/s1
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n/an/a 0.230n/an/an/an/an/an/a



Bristol-Myers Squibb Discovery

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter


Bioorg Med Chem Lett 26: 1229-32 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.026
BindingDB Entry DOI: 10.7270/Q2NG4SH3
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50150465
PNG
(CHEMBL3770364)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2ccc3ccccc3c2)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C37H46N6O2/c1-26-21-27(22-32-25-38-40-35(26)32)23-34(36(44)42-19-13-33(14-20-42)41-15-5-2-6-16-41)39-37(45)43-17-11-29(12-18-43)31-10-9-28-7-3-4-8-30(28)24-31/h3-4,7-10,21-22,24-25,29,33-34H,2,5-6,11-20,23H2,1H3,(H,38,40)(H,39,45)/t34-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Bristol-Myers Squibb Discovery

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter


Bioorg Med Chem Lett 26: 1229-32 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.026
BindingDB Entry DOI: 10.7270/Q2NG4SH3
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50224431
PNG
(CHEMBL236593 | MK-0974 | N-[(3R,6S)-6-(2,3-difluor...)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC(CC3)n3c4cccnc4[nH]c3=O)C(=O)N(CC(F)(F)F)C2)c1F
Show InChI InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CGRP receptor expressed in huamn HEK293 cells coexpressing CLR/RAMP1 assessed as inhibition of CGRP-stimulated cAMP production af...


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50356282
PNG
(CHEMBL1910936)
Show SMILES Fc1cc(F)cc(c1)[C@@H]1CNC2(CCCC2)C(=O)N1CC(=O)Nc1ccc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31
Show InChI InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1
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n/an/a 0.120n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CGRP receptor expressed in huamn HEK293 cells coexpressing CLR/RAMP1 assessed as inhibition of CGRP-stimulated cAMP production af...


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50356287
PNG
(CHEMBL1910941)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1cc(F)cc(F)c1
Show InChI InChI=1S/C20H18F2N4O4S/c21-13-8-12(9-14(22)10-13)11-24-20(28)17-18(27)16-15(4-3-5-23-16)19(25-17)26-6-1-2-7-31(26,29)30/h3-5,8-10,27H,1-2,6-7,11H2,(H,24,28)
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n/an/a 2.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production after 1 hr


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50356278
PNG
(CHEMBL1910947)
Show SMILES Oc1c(Br)cc(nc1C(=O)NCc1cc(F)cc(F)c1)N1CCCCS1(=O)=O
Show InChI InChI=1S/C17H16BrF2N3O4S/c18-13-8-14(23-3-1-2-4-28(23,26)27)22-15(16(13)24)17(25)21-9-10-5-11(19)7-12(20)6-10/h5-8,24H,1-4,9H2,(H,21,25)
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n/an/a 2.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production after 1 hr


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50356294
PNG
(CHEMBL1910949)
Show SMILES CC(C)(C)OC(=O)CNC(=O)c1nc(cc(Br)c1O)N1CCCCS1(=O)=O
Show InChI InChI=1S/C16H22BrN3O6S/c1-16(2,3)26-12(21)9-18-15(23)13-14(22)10(17)8-11(19-13)20-6-4-5-7-27(20,24)25/h8,22H,4-7,9H2,1-3H3,(H,18,23)
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n/an/a 9.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production after 1 hr


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50356295
PNG
(CHEMBL1910950)
Show SMILES CC(C)(C)NC(=O)CNC(=O)c1nc(cc(Br)c1O)N1CCCCS1(=O)=O
Show InChI InChI=1S/C16H23BrN4O5S/c1-16(2,3)20-12(22)9-18-15(24)13-14(23)10(17)8-11(19-13)21-6-4-5-7-27(21,25)26/h8,23H,4-7,9H2,1-3H3,(H,18,24)(H,20,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production after 1 hr


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50356296
PNG
(CHEMBL1910951)
Show SMILES Oc1c(Br)cc(nc1C(=O)NCC(=O)NC1CCC1)N1CCCCS1(=O)=O
Show InChI InChI=1S/C16H21BrN4O5S/c17-11-8-12(21-6-1-2-7-27(21,25)26)20-14(15(11)23)16(24)18-9-13(22)19-10-4-3-5-10/h8,10,23H,1-7,9H2,(H,18,24)(H,19,22)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production after 1 hr


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50025097
PNG
(CHEMBL2372192)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1C2CCCCC2CC1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C168H258N44O41/c1-84(2)63-111(189-128(220)79-182-140(226)92(17)186-147(233)112(64-85(3)4)195-145(231)108(55-41-61-178-167(174)252)191-151(237)117(72-103-76-176-83-185-103)200-164(250)138(95(20)216)210-162(248)135(90(13)14)206-154(240)116(188-96(21)217)69-102-75-180-105-52-34-33-51-104(102)105)149(235)196-113(65-86(5)6)150(236)203-121(82-214)156(242)192-109(56-42-62-179-168(175)253)146(232)202-120(81-213)142(228)183-77-127(219)181-78-129(221)204-133(88(9)10)161(247)207-134(89(11)12)160(246)193-107(54-38-40-60-177-166(172)173)143(229)190-106(53-37-39-59-169)144(230)198-118(73-126(170)218)152(238)197-115(68-99-47-29-24-30-48-99)153(239)208-136(91(15)16)165(251)212-123-58-36-32-50-101(123)71-125(212)158(244)209-137(94(19)215)163(249)201-119(74-131(223)224)155(241)205-132(87(7)8)159(245)184-80-130(222)211-122-57-35-31-49-100(122)70-124(211)157(243)199-114(67-98-45-27-23-28-46-98)148(234)187-93(18)141(227)194-110(139(171)225)66-97-43-25-22-26-44-97/h22-30,33-34,43-48,51-52,75-76,83-95,100-101,106-125,132-138,180,213-216H,31-32,35-42,49-50,53-74,77-82,169H2,1-21H3,(H2,170,218)(H2,171,225)(H,176,185)(H,181,219)(H,182,226)(H,183,228)(H,184,245)(H,186,233)(H,187,234)(H,188,217)(H,189,220)(H,190,229)(H,191,237)(H,192,242)(H,193,246)(H,194,227)(H,195,231)(H,196,235)(H,197,238)(H,198,230)(H,199,243)(H,200,250)(H,201,249)(H,202,232)(H,203,236)(H,204,221)(H,205,241)(H,206,240)(H,207,247)(H,208,239)(H,209,244)(H,210,248)(H,223,224)(H4,172,173,177)(H3,174,178,252)(H3,175,179,253)/t92-,93-,94+,95+,100?,101?,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122?,123?,124-,125?,132-,133-,134-,135-,136-,137-,138-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation


J Med Chem 51: 7889-97 (2008)


Article DOI: 10.1021/jm8009298
BindingDB Entry DOI: 10.7270/Q2P26Z0C
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50246705
PNG
(Ac-WVTH[Cit]LAGLLS[Cit]SGGVV[hArg]KNFVPTDVG[Pip]FA...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NC1(CCNCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C161H249N45O41/c1-81(2)62-106(183-120(214)76-176-132(220)89(17)180-139(227)107(63-82(3)4)189-137(225)103(50-37-57-172-159(167)246)185-143(231)112(69-98-73-170-80-179-98)193-155(243)130(92(20)210)204-153(241)127(87(13)14)200-146(234)111(182-93(21)211)68-97-72-174-100-47-32-31-46-99(97)100)141(229)190-108(64-83(5)6)142(230)196-116(79-208)148(236)186-104(51-38-58-173-160(168)247)138(226)195-115(78-207)134(222)177-74-119(213)175-75-121(215)198-125(85(9)10)152(240)201-126(86(11)12)151(239)187-102(49-34-36-56-171-158(165)166)135(223)184-101(48-33-35-55-162)136(224)192-113(70-118(163)212)144(232)191-109(66-95-42-27-23-28-43-95)145(233)202-128(88(15)16)156(244)206-61-39-52-117(206)149(237)203-129(91(19)209)154(242)194-114(71-123(217)218)147(235)199-124(84(7)8)150(238)178-77-122(216)205-161(53-59-169-60-54-161)157(245)197-110(67-96-44-29-24-30-45-96)140(228)181-90(18)133(221)188-105(131(164)219)65-94-40-25-22-26-41-94/h22-32,40-47,72-73,80-92,101-117,124-130,169,174,207-210H,33-39,48-71,74-79,162H2,1-21H3,(H2,163,212)(H2,164,219)(H,170,179)(H,175,213)(H,176,220)(H,177,222)(H,178,238)(H,180,227)(H,181,228)(H,182,211)(H,183,214)(H,184,223)(H,185,231)(H,186,236)(H,187,239)(H,188,221)(H,189,225)(H,190,229)(H,191,232)(H,192,224)(H,193,243)(H,194,242)(H,195,226)(H,196,230)(H,197,245)(H,198,215)(H,199,235)(H,200,234)(H,201,240)(H,202,233)(H,203,237)(H,204,241)(H,205,216)(H,217,218)(H4,165,166,171)(H3,167,172,246)(H3,168,173,247)/t89-,90-,91+,92+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,124-,125-,126-,127-,128-,129-,130-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation


J Med Chem 51: 7889-97 (2008)


Article DOI: 10.1021/jm8009298
BindingDB Entry DOI: 10.7270/Q2P26Z0C
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50025075
PNG
(CHEMBL2372193)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
Show InChI InChI=1S/C172H256N44O41/c1-86(2)64-116(193-132(224)81-186-144(230)94(17)190-151(237)117(65-87(3)4)199-149(235)113(51-37-61-182-171(178)256)195-155(241)122(74-108-78-180-85-189-108)204-168(254)142(97(20)220)214-166(252)139(92(13)14)210-158(244)121(192-98(21)221)72-107-77-184-110-48-31-30-47-109(107)110)153(239)200-118(66-88(5)6)154(240)207-126(84-218)160(246)196-114(52-38-62-183-172(179)257)150(236)206-125(83-217)146(232)187-79-131(223)185-80-133(225)208-137(90(9)10)165(251)211-138(91(11)12)164(250)197-112(50-34-36-60-181-170(176)177)147(233)194-111(49-33-35-59-173)148(234)202-123(75-130(174)222)156(242)201-120(71-101-56-58-103-43-26-28-45-105(103)68-101)157(243)212-140(93(15)16)169(255)215-63-39-54-128(215)161(247)213-141(96(19)219)167(253)205-124(76-135(227)228)159(245)209-136(89(7)8)163(249)188-82-134(226)216-127-53-32-29-46-106(127)73-129(216)162(248)203-119(69-99-40-23-22-24-41-99)152(238)191-95(18)145(231)198-115(143(175)229)70-100-55-57-102-42-25-27-44-104(102)67-100/h22-28,30-31,40-45,47-48,55-58,67-68,77-78,85-97,106,111-129,136-142,184,217-220H,29,32-39,46,49-54,59-66,69-76,79-84,173H2,1-21H3,(H2,174,222)(H2,175,229)(H,180,189)(H,185,223)(H,186,230)(H,187,232)(H,188,249)(H,190,237)(H,191,238)(H,192,221)(H,193,224)(H,194,233)(H,195,241)(H,196,246)(H,197,250)(H,198,231)(H,199,235)(H,200,239)(H,201,242)(H,202,234)(H,203,248)(H,204,254)(H,205,253)(H,206,236)(H,207,240)(H,208,225)(H,209,245)(H,210,244)(H,211,251)(H,212,243)(H,213,247)(H,214,252)(H,227,228)(H4,176,177,181)(H3,178,182,256)(H3,179,183,257)/t94-,95-,96+,97+,106?,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127?,128-,129-,136-,137-,138-,139-,140-,141-,142-/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation


J Med Chem 51: 7889-97 (2008)


Article DOI: 10.1021/jm8009298
BindingDB Entry DOI: 10.7270/Q2P26Z0C
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50025076
PNG
(CHEMBL2372194)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C(C)C)C(=O)N1C2CCCCC2CC1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
Show InChI InChI=1S/C176H262N44O41/c1-88(2)65-119(197-136(228)83-190-148(234)96(17)194-155(241)120(66-89(3)4)203-153(239)116(53-39-63-186-175(182)260)199-159(245)125(76-111-80-184-87-193-111)208-172(258)146(99(20)224)218-170(256)143(94(13)14)214-162(248)124(196-100(21)225)73-110-79-188-113-50-32-31-49-112(110)113)157(243)204-121(67-90(5)6)158(244)211-129(86-222)164(250)200-117(54-40-64-187-176(183)261)154(240)210-128(85-221)150(236)191-81-135(227)189-82-137(229)212-141(92(9)10)169(255)215-142(93(11)12)168(254)201-115(52-36-38-62-185-174(180)181)151(237)198-114(51-35-37-61-177)152(238)206-126(77-134(178)226)160(246)205-123(72-103-58-60-105-44-26-28-46-107(105)69-103)161(247)216-144(95(15)16)173(259)220-131-56-34-30-48-109(131)75-133(220)166(252)217-145(98(19)223)171(257)209-127(78-139(231)232)163(249)213-140(91(7)8)167(253)192-84-138(230)219-130-55-33-29-47-108(130)74-132(219)165(251)207-122(70-101-41-23-22-24-42-101)156(242)195-97(18)149(235)202-118(147(179)233)71-102-57-59-104-43-25-27-45-106(104)68-102/h22-28,31-32,41-46,49-50,57-60,68-69,79-80,87-99,108-109,114-133,140-146,188,221-224H,29-30,33-40,47-48,51-56,61-67,70-78,81-86,177H2,1-21H3,(H2,178,226)(H2,179,233)(H,184,193)(H,189,227)(H,190,234)(H,191,236)(H,192,253)(H,194,241)(H,195,242)(H,196,225)(H,197,228)(H,198,237)(H,199,245)(H,200,250)(H,201,254)(H,202,235)(H,203,239)(H,204,243)(H,205,246)(H,206,238)(H,207,251)(H,208,258)(H,209,257)(H,210,240)(H,211,244)(H,212,229)(H,213,249)(H,214,248)(H,215,255)(H,216,247)(H,217,252)(H,218,256)(H,231,232)(H4,180,181,185)(H3,182,186,260)(H3,183,187,261)/t96-,97-,98+,99+,108?,109?,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130?,131?,132-,133?,140-,141-,142-,143-,144-,145-,146-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation


J Med Chem 51: 7889-97 (2008)


Article DOI: 10.1021/jm8009298
BindingDB Entry DOI: 10.7270/Q2P26Z0C
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50025073
PNG
(CHEMBL2372187)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C164H252N44O41/c1-82(2)62-108(185-124(216)77-178-136(222)90(17)182-143(229)109(63-83(3)4)191-141(227)105(53-39-59-174-163(170)248)187-147(233)114(70-100-74-172-81-181-100)196-160(246)134(93(20)212)206-158(244)131(88(13)14)202-150(236)113(184-94(21)213)68-99-73-176-102-50-33-32-49-101(99)102)145(231)192-110(64-84(5)6)146(232)199-118(80-210)152(238)188-106(54-40-60-175-164(171)249)142(228)198-117(79-209)138(224)179-75-123(215)177-76-125(217)200-129(86(9)10)157(243)203-130(87(11)12)156(242)189-104(52-36-38-58-173-162(168)169)139(225)186-103(51-35-37-57-165)140(226)194-115(71-122(166)214)148(234)193-112(67-97-46-29-24-30-47-97)149(235)204-132(89(15)16)161(247)207-61-41-56-120(207)153(239)205-133(92(19)211)159(245)197-116(72-127(219)220)151(237)201-128(85(7)8)155(241)180-78-126(218)208-119-55-34-31-48-98(119)69-121(208)154(240)195-111(66-96-44-27-23-28-45-96)144(230)183-91(18)137(223)190-107(135(167)221)65-95-42-25-22-26-43-95/h22-30,32-33,42-47,49-50,73-74,81-93,98,103-121,128-134,176,209-212H,31,34-41,48,51-72,75-80,165H2,1-21H3,(H2,166,214)(H2,167,221)(H,172,181)(H,177,215)(H,178,222)(H,179,224)(H,180,241)(H,182,229)(H,183,230)(H,184,213)(H,185,216)(H,186,225)(H,187,233)(H,188,238)(H,189,242)(H,190,223)(H,191,227)(H,192,231)(H,193,234)(H,194,226)(H,195,240)(H,196,246)(H,197,245)(H,198,228)(H,199,232)(H,200,217)(H,201,237)(H,202,236)(H,203,243)(H,204,235)(H,205,239)(H,206,244)(H,219,220)(H4,168,169,173)(H3,170,174,248)(H3,171,175,249)/t90-,91-,92+,93+,98?,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119?,120-,121-,128-,129-,130-,131-,132-,133-,134-/m0/s1
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UniChem

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Article
PubMed
n/an/a 2.20n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation


J Med Chem 51: 7889-97 (2008)


Article DOI: 10.1021/jm8009298
BindingDB Entry DOI: 10.7270/Q2P26Z0C
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50025074
PNG
(CHEMBL2372188)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C163H250N44O41/c1-81(2)61-107(184-123(215)76-177-135(221)89(17)181-142(228)108(62-82(3)4)190-140(226)103(52-38-58-173-162(169)247)186-146(232)113(69-99-73-171-80-180-99)195-159(245)133(92(20)211)205-157(243)130(87(13)14)201-149(235)112(183-93(21)212)67-98-72-175-101-49-33-32-48-100(98)101)144(230)191-109(63-83(5)6)145(231)198-117(79-209)151(237)187-104(53-39-59-174-163(170)248)141(227)197-116(78-208)137(223)178-74-122(214)176-75-124(216)199-128(85(9)10)156(242)202-129(86(11)12)155(241)188-105(51-37-57-172-161(167)168)138(224)185-102(50-35-36-56-164)139(225)193-114(70-121(165)213)147(233)192-111(66-96-45-29-24-30-46-96)148(234)203-131(88(15)16)160(246)206-60-40-55-119(206)152(238)204-132(91(19)210)158(244)196-115(71-126(218)219)150(236)200-127(84(7)8)154(240)179-77-125(217)207-118-54-34-31-47-97(118)68-120(207)153(239)194-110(65-95-43-27-23-28-44-95)143(229)182-90(18)136(222)189-106(134(166)220)64-94-41-25-22-26-42-94/h22-30,32-33,41-46,48-49,72-73,80-92,97,102-120,127-133,175,208-211H,31,34-40,47,50-71,74-79,164H2,1-21H3,(H2,165,213)(H2,166,220)(H,171,180)(H,176,214)(H,177,221)(H,178,223)(H,179,240)(H,181,228)(H,182,229)(H,183,212)(H,184,215)(H,185,224)(H,186,232)(H,187,237)(H,188,241)(H,189,222)(H,190,226)(H,191,230)(H,192,233)(H,193,225)(H,194,239)(H,195,245)(H,196,244)(H,197,227)(H,198,231)(H,199,216)(H,200,236)(H,201,235)(H,202,242)(H,203,234)(H,204,238)(H,205,243)(H,218,219)(H4,167,168,172)(H3,169,173,247)(H3,170,174,248)/t89-,90-,91+,92+,97?,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118?,119-,120-,127-,128-,129-,130-,131-,132-,133-/m0/s1
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 0.850n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation


J Med Chem 51: 7889-97 (2008)


Article DOI: 10.1021/jm8009298
BindingDB Entry DOI: 10.7270/Q2P26Z0C
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50246707
PNG
(Ac-WVTH[Cit]LAGLLS[Cit]SGGVV[hArg]KNFVPTDVG[betaPr...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1CCC[C@H]1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C161H248N44O41/c1-81(2)61-107(183-122(214)76-175-134(220)89(17)179-141(227)108(62-82(3)4)189-139(225)104(52-37-57-171-160(167)245)185-145(231)113(68-98-73-169-80-178-98)193-157(243)132(92(20)209)203-155(241)129(87(13)14)199-148(234)112(181-93(21)210)67-97-72-173-101-49-32-31-48-100(97)101)143(229)190-109(63-83(5)6)144(230)196-117(79-207)150(236)186-105(53-38-58-172-161(168)246)140(226)195-116(78-206)136(222)176-74-121(213)174-75-123(215)197-127(85(9)10)154(240)200-128(86(11)12)153(239)187-103(51-34-36-56-170-159(165)166)137(223)184-102(50-33-35-55-162)138(224)192-114(70-119(163)211)146(232)191-111(66-96-45-29-24-30-46-96)147(233)201-130(88(15)16)158(244)205-60-40-54-118(205)151(237)202-131(91(19)208)156(242)194-115(71-125(217)218)149(235)198-126(84(7)8)152(238)177-77-124(216)204-59-39-47-99(204)69-120(212)182-110(65-95-43-27-23-28-44-95)142(228)180-90(18)135(221)188-106(133(164)219)64-94-41-25-22-26-42-94/h22-32,41-46,48-49,72-73,80-92,99,102-118,126-132,173,206-209H,33-40,47,50-71,74-79,162H2,1-21H3,(H2,163,211)(H2,164,219)(H,169,178)(H,174,213)(H,175,220)(H,176,222)(H,177,238)(H,179,227)(H,180,228)(H,181,210)(H,182,212)(H,183,214)(H,184,223)(H,185,231)(H,186,236)(H,187,239)(H,188,221)(H,189,225)(H,190,229)(H,191,232)(H,192,224)(H,193,243)(H,194,242)(H,195,226)(H,196,230)(H,197,215)(H,198,235)(H,199,234)(H,200,240)(H,201,233)(H,202,237)(H,203,241)(H,217,218)(H4,165,166,170)(H3,167,171,245)(H3,168,172,246)/t89-,90-,91+,92+,99-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,126-,127-,128-,129-,130-,131-,132-/m0/s1
Reactome pathway

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PC cid
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UniChem

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Article
PubMed
n/an/a 79n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation


J Med Chem 51: 7889-97 (2008)


Article DOI: 10.1021/jm8009298
BindingDB Entry DOI: 10.7270/Q2P26Z0C
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50246709
PNG
(Ac-WVTH[Cit]LAGLLS[Cit]SGGVV[hArg]KNFVPTDVGP[2-Nal...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C164H248N44O41/c1-82(2)62-109(185-124(216)77-178-136(222)90(17)182-143(229)110(63-83(3)4)191-141(227)106(50-36-58-174-163(170)248)187-147(233)115(70-101-74-172-81-181-101)196-160(246)134(93(20)212)206-158(244)131(88(13)14)202-150(236)114(184-94(21)213)69-100-73-176-103-47-31-30-46-102(100)103)145(231)192-111(64-84(5)6)146(232)199-119(80-210)152(238)188-107(51-37-59-175-164(171)249)142(228)198-118(79-209)138(224)179-75-123(215)177-76-125(217)200-129(86(9)10)157(243)203-130(87(11)12)156(242)189-105(49-33-35-57-173-162(168)169)139(225)186-104(48-32-34-56-165)140(226)194-116(71-122(166)214)148(234)193-112(67-96-42-26-23-27-43-96)149(235)204-132(89(15)16)161(247)208-61-39-53-121(208)154(240)205-133(92(19)211)159(245)197-117(72-127(219)220)151(237)201-128(85(7)8)155(241)180-78-126(218)207-60-38-52-120(207)153(239)195-113(68-97-54-55-98-44-28-29-45-99(98)65-97)144(230)183-91(18)137(223)190-108(135(167)221)66-95-40-24-22-25-41-95/h22-31,40-47,54-55,65,73-74,81-93,104-121,128-134,176,209-212H,32-39,48-53,56-64,66-72,75-80,165H2,1-21H3,(H2,166,214)(H2,167,221)(H,172,181)(H,177,215)(H,178,222)(H,179,224)(H,180,241)(H,182,229)(H,183,230)(H,184,213)(H,185,216)(H,186,225)(H,187,233)(H,188,238)(H,189,242)(H,190,223)(H,191,227)(H,192,231)(H,193,234)(H,194,226)(H,195,239)(H,196,246)(H,197,245)(H,198,228)(H,199,232)(H,200,217)(H,201,237)(H,202,236)(H,203,243)(H,204,235)(H,205,240)(H,206,244)(H,219,220)(H4,168,169,173)(H3,170,174,248)(H3,171,175,249)/t90-,91-,92+,93+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120+,121-,128-,129-,130-,131-,132-,133-,134-/m0/s1
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PC cid
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UniChem

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Article
PubMed
n/an/a 0.790n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation


J Med Chem 51: 7889-97 (2008)


Article DOI: 10.1021/jm8009298
BindingDB Entry DOI: 10.7270/Q2P26Z0C
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50246688
PNG
(Ac-VTHRLAGLLSRSGGVVKNNFVPTDVGPFAF-NH2 | CHEMBL5093...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C146H230N42O39/c1-71(2)53-92(166-108(197)66-159-120(203)79(17)163-126(209)93(54-72(3)4)171-124(207)89(44-33-49-156-145(151)152)167-130(213)97(59-87-63-155-70-162-87)177-143(226)118(82(20)192)186-140(223)113(75(9)10)165-83(21)193)128(211)172-94(55-73(5)6)129(212)180-102(69-190)135(218)168-90(45-34-50-157-146(153)154)125(208)179-101(68-189)122(205)160-64-107(196)158-65-109(198)181-114(76(11)12)141(224)183-115(77(13)14)139(222)169-88(43-31-32-48-147)123(206)174-98(60-105(148)194)132(215)175-99(61-106(149)195)131(214)173-96(58-86-41-29-24-30-42-86)133(216)184-116(78(15)16)144(227)188-52-36-47-104(188)137(220)185-117(81(19)191)142(225)178-100(62-111(200)201)134(217)182-112(74(7)8)138(221)161-67-110(199)187-51-35-46-103(187)136(219)176-95(57-85-39-27-23-28-40-85)127(210)164-80(18)121(204)170-91(119(150)202)56-84-37-25-22-26-38-84/h22-30,37-42,63,70-82,88-104,112-118,189-192H,31-36,43-62,64-69,147H2,1-21H3,(H2,148,194)(H2,149,195)(H2,150,202)(H,155,162)(H,158,196)(H,159,203)(H,160,205)(H,161,221)(H,163,209)(H,164,210)(H,165,193)(H,166,197)(H,167,213)(H,168,218)(H,169,222)(H,170,204)(H,171,207)(H,172,211)(H,173,214)(H,174,206)(H,175,215)(H,176,219)(H,177,226)(H,178,225)(H,179,208)(H,180,212)(H,181,198)(H,182,217)(H,183,224)(H,184,216)(H,185,220)(H,186,223)(H,200,201)(H4,151,152,156)(H4,153,154,157)/t79-,80-,81+,82+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,112-,113-,114-,115-,116-,117-,118-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation


J Med Chem 51: 7889-97 (2008)


Article DOI: 10.1021/jm8009298
BindingDB Entry DOI: 10.7270/Q2P26Z0C
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50246710
PNG
(Ac-WVTH[Cit]LAGLLS[Cit]SGGVV[hArg]KNFVPTDVGP[Bip]A...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C166H250N44O41/c1-84(2)65-111(187-126(218)79-180-138(224)92(17)184-145(231)112(66-85(3)4)193-143(229)108(51-37-61-176-165(172)250)189-149(235)117(72-103-76-174-83-183-103)198-162(248)136(95(20)214)208-160(246)133(90(13)14)204-152(238)116(186-96(21)215)71-102-75-178-105-48-32-31-47-104(102)105)147(233)194-113(67-86(5)6)148(234)201-121(82-212)154(240)190-109(52-38-62-177-166(173)251)144(230)200-120(81-211)140(226)181-77-125(217)179-78-127(219)202-131(88(9)10)159(245)205-132(89(11)12)158(244)191-107(50-34-36-60-175-164(170)171)141(227)188-106(49-33-35-59-167)142(228)196-118(73-124(168)216)150(236)195-115(69-98-43-27-23-28-44-98)151(237)206-134(91(15)16)163(249)210-64-40-54-123(210)156(242)207-135(94(19)213)161(247)199-119(74-129(221)222)153(239)203-130(87(7)8)157(243)182-80-128(220)209-63-39-53-122(209)155(241)197-114(70-99-55-57-101(58-56-99)100-45-29-24-30-46-100)146(232)185-93(18)139(225)192-110(137(169)223)68-97-41-25-22-26-42-97/h22-32,41-48,55-58,75-76,83-95,106-123,130-136,178,211-214H,33-40,49-54,59-74,77-82,167H2,1-21H3,(H2,168,216)(H2,169,223)(H,174,183)(H,179,217)(H,180,224)(H,181,226)(H,182,243)(H,184,231)(H,185,232)(H,186,215)(H,187,218)(H,188,227)(H,189,235)(H,190,240)(H,191,244)(H,192,225)(H,193,229)(H,194,233)(H,195,236)(H,196,228)(H,197,241)(H,198,248)(H,199,247)(H,200,230)(H,201,234)(H,202,219)(H,203,239)(H,204,238)(H,205,245)(H,206,237)(H,207,242)(H,208,246)(H,221,222)(H4,170,171,175)(H3,172,176,250)(H3,173,177,251)/t92-,93-,94+,95+,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122+,123-,130-,131-,132-,133-,134-,135-,136-/m0/s1
Reactome pathway

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AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.60n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation


J Med Chem 51: 7889-97 (2008)


Article DOI: 10.1021/jm8009298
BindingDB Entry DOI: 10.7270/Q2P26Z0C
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (human))
BDBM50246689
PNG
(Ac-VTHRLAGLLSRSGGVVRKNFVPTDVGPFAF-NH2 | CHEMBL5108...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C148H236N44O38/c1-73(2)56-95(170-109(200)68-163-121(206)81(17)167-128(213)96(57-74(3)4)176-126(211)91(45-33-51-159-146(152)153)172-132(217)100(62-89-65-158-72-166-89)181-144(229)119(84(20)196)190-141(226)114(77(9)10)169-85(21)197)130(215)177-97(58-75(5)6)131(216)184-104(71-194)136(221)173-92(46-34-52-160-147(154)155)127(212)183-103(70-193)123(208)164-66-108(199)162-67-110(201)185-115(78(11)12)142(227)187-116(79(13)14)140(225)174-93(47-35-53-161-148(156)157)124(209)171-90(44-31-32-50-149)125(210)179-101(63-107(150)198)133(218)178-99(61-88-42-29-24-30-43-88)134(219)188-117(80(15)16)145(230)192-55-37-49-106(192)138(223)189-118(83(19)195)143(228)182-102(64-112(203)204)135(220)186-113(76(7)8)139(224)165-69-111(202)191-54-36-48-105(191)137(222)180-98(60-87-40-27-23-28-41-87)129(214)168-82(18)122(207)175-94(120(151)205)59-86-38-25-22-26-39-86/h22-30,38-43,65,72-84,90-106,113-119,193-196H,31-37,44-64,66-71,149H2,1-21H3,(H2,150,198)(H2,151,205)(H,158,166)(H,162,199)(H,163,206)(H,164,208)(H,165,224)(H,167,213)(H,168,214)(H,169,197)(H,170,200)(H,171,209)(H,172,217)(H,173,221)(H,174,225)(H,175,207)(H,176,211)(H,177,215)(H,178,218)(H,179,210)(H,180,222)(H,181,229)(H,182,228)(H,183,212)(H,184,216)(H,185,201)(H,186,220)(H,187,227)(H,188,219)(H,189,223)(H,190,226)(H,203,204)(H4,152,153,159)(H4,154,155,160)(H4,156,157,161)/t81-,82-,83+,84+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116-,117-,118-,119-/m0/s1
Reactome pathway

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.710n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation


J Med Chem 51: 7889-97 (2008)


Article DOI: 10.1021/jm8009298
BindingDB Entry DOI: 10.7270/Q2P26Z0C
More data for this
Ligand-Target Pair
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