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Compile Data Set for Download or QSAR

Found 10 hits of ki for monomerid = 50224431   
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))
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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0.770n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells


Citation and Details

Article DOI: 10.1021/ml400199p
BindingDB Entry DOI: 10.7270/Q25D8T8V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calcitonin gene-related peptide type 1 receptor


(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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0.770n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CGRP receptor


J Med Chem 57: 7838-58 (2014)


Article DOI: 10.1021/jm500364u
BindingDB Entry DOI: 10.7270/Q2RB7675
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calcitonin gene-related peptide type 1 receptor


(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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0.770n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells


J Med Chem 50: 5564-7 (2007)


Article DOI: 10.1021/jm070668p
BindingDB Entry DOI: 10.7270/Q28C9W02
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calcitonin gene-related peptide type 1 receptor


(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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0.770n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Antagonist activity at human CGRP receptor


Bioorg Med Chem Lett 23: 3157-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.012
BindingDB Entry DOI: 10.7270/Q2348MSQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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0.780n/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 type 1 receptor


(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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0.800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-CGRP from human recombinant CGRP receptor


Bioorg Med Chem Lett 21: 2683-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.054
BindingDB Entry DOI: 10.7270/Q2VM4CK8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calcitonin gene-related peptide type 1 receptor


(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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0.800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]human CGRP from human CLR expressed in HEK 293 cells coexpressing human RAMP1 after 3 hrs by scintillation counting


Bioorg Med Chem Lett 19: 6368-72 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.066
BindingDB Entry DOI: 10.7270/Q2PC32FD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calcitonin gene-related peptide type 1 receptor


(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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0.800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]human CGRP from human CLR expressed in HEK293 cells coexpressing human RAMP1


Bioorg Med Chem Lett 19: 4740-2 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.057
BindingDB Entry DOI: 10.7270/Q2QV3MJH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CGRP


(RAT)
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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1.20E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat CGRP


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