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Compile Data Set for Download or QSAR

Found 44 hits from Bristol-Myers Squibb Discovery   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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))
BDBM50150396
PNG
(CHEMBL3769439)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2ccc(Cl)cc2Cl)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C33H42Cl2N6O2/c1-22-17-23(18-25-21-36-38-31(22)25)19-30(32(42)40-15-9-27(10-16-40)39-11-3-2-4-12-39)37-33(43)41-13-7-24(8-14-41)28-6-5-26(34)20-29(28)35/h5-6,17-18,20-21,24,27,30H,2-4,7-16,19H2,1H3,(H,36,38)(H,37,43)/t30-/m1/s1
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n/an/a 1.10n/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))
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))
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))
BDBM50150288
PNG
(CHEMBL3769848)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCN(CC2)c2ccccc2C#N)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C33H42N8O2/c1-24-19-25(20-27-23-35-37-31(24)27)21-29(32(42)40-13-9-28(10-14-40)38-11-5-2-6-12-38)36-33(43)41-17-15-39(16-18-41)30-8-4-3-7-26(30)22-34/h3-4,7-8,19-20,23,28-29H,2,5-6,9-18,21H2,1H3,(H,35,37)(H,36,43)/t29-/m1/s1
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n/an/a 8.90n/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))
BDBM50150447
PNG
(CHEMBL3770217)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2ccccc2Cl)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C33H43ClN6O2/c1-23-19-24(20-26-22-35-37-31(23)26)21-30(32(41)39-17-11-27(12-18-39)38-13-5-2-6-14-38)36-33(42)40-15-9-25(10-16-40)28-7-3-4-8-29(28)34/h3-4,7-8,19-20,22,25,27,30H,2,5-6,9-18,21H2,1H3,(H,35,37)(H,36,42)/t30-/m1/s1
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n/an/a 9.80n/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))
BDBM50150388
PNG
(CHEMBL3771271)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCN(CC2)c2ccccc2Br)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C32H42BrN7O2/c1-23-19-24(20-25-22-34-36-30(23)25)21-28(31(41)39-13-9-26(10-14-39)37-11-5-2-6-12-37)35-32(42)40-17-15-38(16-18-40)29-8-4-3-7-27(29)33/h3-4,7-8,19-20,22,26,28H,2,5-6,9-18,21H2,1H3,(H,34,36)(H,35,42)/t28-/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))
BDBM50150401
PNG
(CHEMBL3770508)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2ccc(Br)cc2)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C33H43BrN6O2/c1-23-19-24(20-27-22-35-37-31(23)27)21-30(32(41)39-17-11-29(12-18-39)38-13-3-2-4-14-38)36-33(42)40-15-9-26(10-16-40)25-5-7-28(34)8-6-25/h5-8,19-20,22,26,29-30H,2-4,9-18,21H2,1H3,(H,35,37)(H,36,42)/t30-/m1/s1
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n/an/a 13n/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))
BDBM50150392
PNG
(CHEMBL3771103)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCN(CC2)c2ccccc2Cl)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C32H42ClN7O2/c1-23-19-24(20-25-22-34-36-30(23)25)21-28(31(41)39-13-9-26(10-14-39)37-11-5-2-6-12-37)35-32(42)40-17-15-38(16-18-40)29-8-4-3-7-27(29)33/h3-4,7-8,19-20,22,26,28H,2,5-6,9-18,21H2,1H3,(H,34,36)(H,35,42)/t28-/m1/s1
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n/an/a 15n/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))
BDBM50150394
PNG
(CHEMBL3770407)
Show SMILES Cc1ccc(C2CCN(CC2)C(=O)N[C@H](Cc2cc(C)c3[nH]ncc3c2)C(=O)N2CCC(CC2)N2CCCCC2)c(Cl)c1
Show InChI InChI=1S/C34H45ClN6O2/c1-23-6-7-29(30(35)18-23)26-8-14-41(15-9-26)34(43)37-31(21-25-19-24(2)32-27(20-25)22-36-38-32)33(42)40-16-10-28(11-17-40)39-12-4-3-5-13-39/h6-7,18-20,22,26,28,31H,3-5,8-17,21H2,1-2H3,(H,36,38)(H,37,43)/t31-/m1/s1
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n/an/a 16n/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))
BDBM50150391
PNG
(CHEMBL3769428)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCN(CC2)c2cccc(Cl)c2)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C32H42ClN7O2/c1-23-18-24(19-25-22-34-36-30(23)25)20-29(31(41)39-12-8-27(9-13-39)37-10-3-2-4-11-37)35-32(42)40-16-14-38(15-17-40)28-7-5-6-26(33)21-28/h5-7,18-19,21-22,27,29H,2-4,8-17,20H2,1H3,(H,34,36)(H,35,42)/t29-/m1/s1
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n/an/a 19n/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))
BDBM50150395
PNG
(CHEMBL3769533)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2ccc(Cl)c(Cl)c2)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C33H42Cl2N6O2/c1-22-17-23(18-26-21-36-38-31(22)26)19-30(32(42)40-15-9-27(10-16-40)39-11-3-2-4-12-39)37-33(43)41-13-7-24(8-14-41)25-5-6-28(34)29(35)20-25/h5-6,17-18,20-21,24,27,30H,2-4,7-16,19H2,1H3,(H,36,38)(H,37,43)/t30-/m1/s1
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n/an/a 19n/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))
BDBM50150387
PNG
(CHEMBL3770378)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCN(CC2)c2cccc(Br)c2)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C32H42BrN7O2/c1-23-18-24(19-25-22-34-36-30(23)25)20-29(31(41)39-12-8-27(9-13-39)37-10-3-2-4-11-37)35-32(42)40-16-14-38(15-17-40)28-7-5-6-26(33)21-28/h5-7,18-19,21-22,27,29H,2-4,8-17,20H2,1H3,(H,34,36)(H,35,42)/t29-/m1/s1
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n/an/a 22n/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))
BDBM50150467
PNG
(CHEMBL3769892)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2ccc(cc2C(F)(F)F)C(F)(F)F)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C35H42F6N6O2/c1-22-17-23(18-25-21-42-44-31(22)25)19-30(32(48)46-15-9-27(10-16-46)45-11-3-2-4-12-45)43-33(49)47-13-7-24(8-14-47)28-6-5-26(34(36,37)38)20-29(28)35(39,40)41/h5-6,17-18,20-21,24,27,30H,2-4,7-16,19H2,1H3,(H,42,44)(H,43,49)/t30-/m1/s1
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n/an/a 24n/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))
BDBM50150386
PNG
(CHEMBL3769654)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCN(CC2)c2ccc(Br)cc2)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C32H42BrN7O2/c1-23-19-24(20-25-22-34-36-30(23)25)21-29(31(41)39-13-9-28(10-14-39)37-11-3-2-4-12-37)35-32(42)40-17-15-38(16-18-40)27-7-5-26(33)6-8-27/h5-8,19-20,22,28-29H,2-4,9-18,21H2,1H3,(H,34,36)(H,35,42)/t29-/m1/s1
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n/an/a 33n/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))
BDBM50150403
PNG
(CHEMBL3770694)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2ccc(Cl)cc2)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C33H43ClN6O2/c1-23-19-24(20-27-22-35-37-31(23)27)21-30(32(41)39-17-11-29(12-18-39)38-13-3-2-4-14-38)36-33(42)40-15-9-26(10-16-40)25-5-7-28(34)8-6-25/h5-8,19-20,22,26,29-30H,2-4,9-18,21H2,1H3,(H,35,37)(H,36,42)/t30-/m1/s1
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n/an/a 41n/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))
BDBM50150393
PNG
(CHEMBL3770965)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCN(CC2)c2ccccc2)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C32H43N7O2/c1-24-20-25(21-26-23-33-35-30(24)26)22-29(31(40)38-14-10-28(11-15-38)36-12-6-3-7-13-36)34-32(41)39-18-16-37(17-19-39)27-8-4-2-5-9-27/h2,4-5,8-9,20-21,23,28-29H,3,6-7,10-19,22H2,1H3,(H,33,35)(H,34,41)/t29-/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))
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))
BDBM50150397
PNG
(CHEMBL3770392)
Show SMILES COC(=O)c1ccccc1C1CCN(CC1)C(=O)N[C@H](Cc1cc(C)c2[nH]ncc2c1)C(=O)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C35H46N6O4/c1-24-20-25(21-27-23-36-38-32(24)27)22-31(33(42)40-18-12-28(13-19-40)39-14-6-3-7-15-39)37-35(44)41-16-10-26(11-17-41)29-8-4-5-9-30(29)34(43)45-2/h4-5,8-9,20-21,23,26,28,31H,3,6-7,10-19,22H2,1-2H3,(H,36,38)(H,37,44)/t31-/m1/s1
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n/an/a 54n/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))
BDBM50150390
PNG
(CHEMBL3770990)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCN(CC2)c2ccc(Cl)cc2)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C32H42ClN7O2/c1-23-19-24(20-25-22-34-36-30(23)25)21-29(31(41)39-13-9-28(10-14-39)37-11-3-2-4-12-37)35-32(42)40-17-15-38(16-18-40)27-7-5-26(33)6-8-27/h5-8,19-20,22,28-29H,2-4,9-18,21H2,1H3,(H,34,36)(H,35,42)/t29-/m1/s1
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n/an/a 77n/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))
BDBM50150469
PNG
(CHEMBL3770823)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2ccc(F)cc2F)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C33H42F2N6O2/c1-22-17-23(18-25-21-36-38-31(22)25)19-30(32(42)40-15-9-27(10-16-40)39-11-3-2-4-12-39)37-33(43)41-13-7-24(8-14-41)28-6-5-26(34)20-29(28)35/h5-6,17-18,20-21,24,27,30H,2-4,7-16,19H2,1H3,(H,36,38)(H,37,43)/t30-/m1/s1
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n/an/a 92n/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))
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))
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))
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))
BDBM50150468
PNG
(CHEMBL3770167)
Show SMILES Cc1cccc(C2CCN(CC2)C(=O)N[C@H](Cc2cc(C)c3[nH]ncc3c2)C(=O)N2CCC(CC2)N2CCCCC2)c1F
Show InChI InChI=1S/C34H45FN6O2/c1-23-7-6-8-29(31(23)35)26-9-15-41(16-10-26)34(43)37-30(21-25-19-24(2)32-27(20-25)22-36-38-32)33(42)40-17-11-28(12-18-40)39-13-4-3-5-14-39/h6-8,19-20,22,26,28,30H,3-5,9-18,21H2,1-2H3,(H,36,38)(H,37,43)/t30-/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))
BDBM50150289
PNG
(CHEMBL3769598)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCN(CC2)c2ccc(F)cc2)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C32H42FN7O2/c1-23-19-24(20-25-22-34-36-30(23)25)21-29(31(41)39-13-9-28(10-14-39)37-11-3-2-4-12-37)35-32(42)40-17-15-38(16-18-40)27-7-5-26(33)6-8-27/h5-8,19-20,22,28-29H,2-4,9-18,21H2,1H3,(H,34,36)(H,35,42)/t29-/m1/s1
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n/an/a 130n/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))
BDBM50150402
PNG
(CHEMBL3769931)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2cccc(Br)c2)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C33H43BrN6O2/c1-23-18-24(19-27-22-35-37-31(23)27)20-30(32(41)39-16-10-29(11-17-39)38-12-3-2-4-13-38)36-33(42)40-14-8-25(9-15-40)26-6-5-7-28(34)21-26/h5-7,18-19,21-22,25,29-30H,2-4,8-17,20H2,1H3,(H,35,37)(H,36,42)/t30-/m1/s1
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n/an/a 130n/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))
BDBM50150345
PNG
(CHEMBL3770044)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCN(CC2)c2ccccc2F)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C32H42FN7O2/c1-23-19-24(20-25-22-34-36-30(23)25)21-28(31(41)39-13-9-26(10-14-39)37-11-5-2-6-12-37)35-32(42)40-17-15-38(16-18-40)29-8-4-3-7-27(29)33/h3-4,7-8,19-20,22,26,28H,2,5-6,9-18,21H2,1H3,(H,34,36)(H,35,42)/t28-/m1/s1
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n/an/a 130n/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))
BDBM50150404
PNG
(CHEMBL3770331)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2cccc(Cl)c2)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C33H43ClN6O2/c1-23-18-24(19-27-22-35-37-31(23)27)20-30(32(41)39-16-10-29(11-17-39)38-12-3-2-4-13-38)36-33(42)40-14-8-25(9-15-40)26-6-5-7-28(34)21-26/h5-7,18-19,21-22,25,29-30H,2-4,8-17,20H2,1H3,(H,35,37)(H,36,42)/t30-/m1/s1
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n/an/a 150n/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))
BDBM50150399
PNG
(CHEMBL3770696)
Show SMILES Cc1ccccc1C1CCN(CC1)C(=O)N[C@H](Cc1cc(C)c2[nH]ncc2c1)C(=O)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C34H46N6O2/c1-24-8-4-5-9-30(24)27-10-16-40(17-11-27)34(42)36-31(22-26-20-25(2)32-28(21-26)23-35-37-32)33(41)39-18-12-29(13-19-39)38-14-6-3-7-15-38/h4-5,8-9,20-21,23,27,29,31H,3,6-7,10-19,22H2,1-2H3,(H,35,37)(H,36,42)/t31-/m1/s1
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n/an/a 170n/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))
BDBM50150400
PNG
(CHEMBL3769595)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2ccccc2F)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C33H43FN6O2/c1-23-19-24(20-26-22-35-37-31(23)26)21-30(32(41)39-17-11-27(12-18-39)38-13-5-2-6-14-38)36-33(42)40-15-9-25(10-16-40)28-7-3-4-8-29(28)34/h3-4,7-8,19-20,22,25,27,30H,2,5-6,9-18,21H2,1H3,(H,35,37)(H,36,42)/t30-/m1/s1
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n/an/a 170n/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))
BDBM50150398
PNG
(CHEMBL3769424)
Show SMILES Cc1ccc(cc1)C1CCN(CC1)C(=O)N[C@H](Cc1cc(C)c2[nH]ncc2c1)C(=O)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C34H46N6O2/c1-24-6-8-27(9-7-24)28-10-16-40(17-11-28)34(42)36-31(22-26-20-25(2)32-29(21-26)23-35-37-32)33(41)39-18-12-30(13-19-39)38-14-4-3-5-15-38/h6-9,20-21,23,28,30-31H,3-5,10-19,22H2,1-2H3,(H,35,37)(H,36,42)/t31-/m1/s1
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n/an/a 240n/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))
BDBM50150466
PNG
(CHEMBL3770433)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2cccc3ccccc23)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C37H46N6O2/c1-26-22-27(23-30-25-38-40-35(26)30)24-34(36(44)42-20-14-31(15-21-42)41-16-5-2-6-17-41)39-37(45)43-18-12-29(13-19-43)33-11-7-9-28-8-3-4-10-32(28)33/h3-4,7-11,22-23,25,29,31,34H,2,5-6,12-21,24H2,1H3,(H,38,40)(H,39,45)/t34-/m1/s1
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n/an/a 430n/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))
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