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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50032434   
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))
BDBM50329174
PNG
(CHEMBL1269644 | N-(((R)-2,3-dihydro-1H-inden-1-yl)...)
Show SMILES CC(C)(C)C(=O)N(C[C@@H]1CCc2ccccc12)Cc1cnc2cc3C[C@]4(Cc3cc2c1)C(=O)Nc1ncccc41 |r|
Show InChI InChI=1S/C34H34N4O2/c1-33(2,3)32(40)38(20-23-11-10-22-7-4-5-8-27(22)23)19-21-13-24-14-25-16-34(17-26(25)15-29(24)36-18-21)28-9-6-12-35-30(28)37-31(34)39/h4-9,12-15,18,23H,10-11,16-17,19-20H2,1-3H3,(H,35,37,39)/t23-,34-/m0/s1
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0.0370n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6827-30 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.105
BindingDB Entry DOI: 10.7270/Q2Z89CNJ
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50329172
PNG
(CHEMBL1270291 | N-(((S)-2'-oxo-1',2',6,8-tetrahydr...)
Show SMILES C[C@@H](N(Cc1cnc2cc3C[C@]4(Cc3cc2c1)C(=O)Nc1ncccc41)C(=O)C(C)(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C32H32N4O2/c1-20(22-9-6-5-7-10-22)36(30(38)31(2,3)4)19-21-13-23-14-24-16-32(17-25(24)15-27(23)34-18-21)26-11-8-12-33-28(26)35-29(32)37/h5-15,18,20H,16-17,19H2,1-4H3,(H,33,35,37)/t20-,32+/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6827-30 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.105
BindingDB Entry DOI: 10.7270/Q2Z89CNJ
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50329175
PNG
(CHEMBL1269645 | N-(((R)-2,3-dihydro-1H-inden-1-yl)...)
Show SMILES CC(C)(C)C(=O)N(C[C@@H]1CCc2ccccc12)Cc1ccc2nc3C[C@]4(Cc3cc2c1)C(=O)Nc1ncccc41 |r|
Show InChI InChI=1S/C34H34N4O2/c1-33(2,3)32(40)38(20-23-12-11-22-7-4-5-8-26(22)23)19-21-10-13-28-24(15-21)16-25-17-34(18-29(25)36-28)27-9-6-14-35-30(27)37-31(34)39/h4-10,13-16,23H,11-12,17-20H2,1-3H3,(H,35,37,39)/t23-,34-/m0/s1
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0.110n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6827-30 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.105
BindingDB Entry DOI: 10.7270/Q2Z89CNJ
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50329173
PNG
(CHEMBL1270391 | N-((R)-1-(3,5-difluorophenyl)ethyl...)
Show SMILES C[C@@H](N(Cc1cnc2cc3C[C@]4(Cc3cc2c1)C(=O)Nc1ncccc41)C(=O)C(C)(C)C)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C32H30F2N4O2/c1-18(20-10-24(33)13-25(34)11-20)38(30(40)31(2,3)4)17-19-8-21-9-22-14-32(15-23(22)12-27(21)36-16-19)26-6-5-7-35-28(26)37-29(32)39/h5-13,16,18H,14-15,17H2,1-4H3,(H,35,37,39)/t18-,32+/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6827-30 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.105
BindingDB Entry DOI: 10.7270/Q2Z89CNJ
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50329176
PNG
(CHEMBL1269646 | N-(((R)-2,3-dihydro-1H-inden-1-yl)...)
Show SMILES CC(C)(C)C(=O)N(C[C@@H]1CCc2ccccc12)Cc1cnc2nc3C[C@]4(Cc3cc2c1)C(=O)Nc1ncccc41 |r|
Show InChI InChI=1S/C33H33N5O2/c1-32(2,3)31(40)38(19-22-11-10-21-7-4-5-8-25(21)22)18-20-13-23-14-24-15-33(16-27(24)36-28(23)35-17-20)26-9-6-12-34-29(26)37-30(33)39/h4-9,12-14,17,22H,10-11,15-16,18-19H2,1-3H3,(H,34,37,39)/t22-,33-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6827-30 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.105
BindingDB Entry DOI: 10.7270/Q2Z89CNJ
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50329177
PNG
((S)-3-(((S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-...)
Show SMILES CC1(C)CC[C@H](N(Cc2cnc3cc4C[C@]5(Cc4cc3c2)C(=O)Nc2ncccc52)C1=O)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C32H28F2N4O2/c1-31(2)6-5-27(20-10-23(33)13-24(34)11-20)38(30(31)40)17-18-8-19-9-21-14-32(15-22(21)12-26(19)36-16-18)25-4-3-7-35-28(25)37-29(32)39/h3-4,7-13,16,27H,5-6,14-15,17H2,1-2H3,(H,35,37,39)/t27-,32-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6827-30 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.105
BindingDB Entry DOI: 10.7270/Q2Z89CNJ
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50329171
PNG
((S)-N-(3,5-difluorobenzyl)-N-((2'-oxo-1',2',6,8-te...)
Show SMILES CC(C)(C)C(=O)N(Cc1cc(F)cc(F)c1)Cc1cnc2cc3C[C@]4(Cc3cc2c1)C(=O)Nc1ncccc41 |r|
Show InChI InChI=1S/C31H28F2N4O2/c1-30(2,3)29(39)37(16-18-8-23(32)12-24(33)9-18)17-19-7-20-10-21-13-31(14-22(21)11-26(20)35-15-19)25-5-4-6-34-27(25)36-28(31)38/h4-12,15H,13-14,16-17H2,1-3H3,(H,34,36,38)/t31-/m0/s1
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0.690n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6827-30 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.105
BindingDB Entry DOI: 10.7270/Q2Z89CNJ
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50329170
PNG
((S)-N-benzyl-N-((2'-oxo-1',2',6,8-tetrahydrospiro[...)
Show SMILES CC(C)(C)C(=O)N(Cc1ccccc1)Cc1cnc2cc3C[C@]4(Cc3cc2c1)C(=O)Nc1ncccc41 |r|
Show InChI InChI=1S/C31H30N4O2/c1-30(2,3)29(37)35(18-20-8-5-4-6-9-20)19-21-12-22-13-23-15-31(16-24(23)14-26(22)33-17-21)25-10-7-11-32-27(25)34-28(31)36/h4-14,17H,15-16,18-19H2,1-3H3,(H,32,34,36)/t31-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6827-30 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.105
BindingDB Entry DOI: 10.7270/Q2Z89CNJ
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50301954
PNG
((S)-N-benzyl-N-(2-(3-methyl-2,5-dioxo-1',3'-dihydr...)
Show SMILES CN1C(=O)NC(=O)[C@@]11Cc2ccc(NC(=O)CN(Cc3ccccc3)C(=O)C(C)(C)C)cc2C1 |r|
Show InChI InChI=1S/C26H30N4O4/c1-25(2,3)23(33)30(15-17-8-6-5-7-9-17)16-21(31)27-20-11-10-18-13-26(14-19(18)12-20)22(32)28-24(34)29(26)4/h5-12H,13-16H2,1-4H3,(H,27,31)(H,28,32,34)/t26-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CGRP receptor


Bioorg Med Chem Lett 20: 6827-30 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.105
BindingDB Entry DOI: 10.7270/Q2Z89CNJ
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50329167
PNG
(CHEMBL1269977 | N-benzyl-N-((3'-methyl-2',5'-dioxo...)
Show SMILES CN1C(=O)NC(=O)C11Cc2cc3ccc(CN(Cc4ccccc4)C(=O)C(C)(C)C)nc3cc2C1
Show InChI InChI=1S/C28H30N4O3/c1-27(2,3)25(34)32(16-18-8-6-5-7-9-18)17-22-11-10-19-12-20-14-28(15-21(20)13-23(19)29-22)24(33)30-26(35)31(28)4/h5-13H,14-17H2,1-4H3,(H,30,33,35)
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2.20n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CGRP receptor


Bioorg Med Chem Lett 20: 6827-30 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.105
BindingDB Entry DOI: 10.7270/Q2Z89CNJ
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50329169
PNG
((R)-N-benzyl-N-((3'-methyl-2',5'-dioxo-6,8-dihydro...)
Show SMILES CN1C(=O)NC(=O)[C@]11Cc2cc3cc(CN(Cc4ccccc4)C(=O)C(C)(C)C)cnc3cc2C1 |r|
Show InChI InChI=1S/C28H30N4O3/c1-27(2,3)25(34)32(16-18-8-6-5-7-9-18)17-19-10-20-11-21-13-28(24(33)30-26(35)31(28)4)14-22(21)12-23(20)29-15-19/h5-12,15H,13-14,16-17H2,1-4H3,(H,30,33,35)/t28-/m1/s1
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12n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CGRP receptor


Bioorg Med Chem Lett 20: 6827-30 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.105
BindingDB Entry DOI: 10.7270/Q2Z89CNJ
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50329168
PNG
(CHEMBL1269978 | N-benzyl-N-((3'-methyl-2',5'-dioxo...)
Show SMILES CN1C(=O)NC(=O)C11Cc2cc3cc(CN(Cc4ccccc4)C(=O)C(C)(C)C)cnc3cc2C1
Show InChI InChI=1S/C28H30N4O3/c1-27(2,3)25(34)32(16-18-8-6-5-7-9-18)17-19-10-20-11-21-13-28(24(33)30-26(35)31(28)4)14-22(21)12-23(20)29-15-19/h5-12,15H,13-14,16-17H2,1-4H3,(H,30,33,35)
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35n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CGRP receptor


Bioorg Med Chem Lett 20: 6827-30 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.105
BindingDB Entry DOI: 10.7270/Q2Z89CNJ
More data for this
Ligand-Target Pair