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PubMed code 23153230

Compile data set for download or QSAR
Found 8 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50400098
PNG
(CHEMBL2178422)
Show SMILES N[C@H]1[C@@H](CC[C@@H](OC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)c2ncccc12)c1cccc(F)c1F |r|
Show InChI InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1
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 0.0270n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


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

J Med Chem 55: 10644-51 (2012)


Article DOI: 10.1021/jm3013147
BindingDB Entry DOI: 10.7270/Q2M046M8
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50400099
PNG
(CHEMBL2178420)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](OC(=O)N3CCC(CC3)n3c4cccnc4[nH]c3=O)c3ncccc3[C@H]2N=[N+]=[N-])c1F |r|
Show InChI InChI=1S/C28H26F2N8O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(5-2-12-32-25)24(18)35-36-31)41-28(40)37-14-10-16(11-15-37)38-21-7-3-13-33-26(21)34-27(38)39/h1-7,12-13,16,18,22,24H,8-11,14-15H2,(H,33,34,39)/t18-,22+,24-/m0/s1
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 0.0660n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


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

J Med Chem 55: 10644-51 (2012)


Article DOI: 10.1021/jm3013147
BindingDB Entry DOI: 10.7270/Q2M046M8
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50400102
PNG
(CHEMBL2178424)
Show SMILES O[C@H]1[C@@H](CC[C@@H](OC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)c2ncccc12)c1cccc(F)c1F |r|
Show InChI InChI=1S/C28H27F2N5O4/c29-20-6-1-4-17(23(20)30)18-8-9-22(24-19(25(18)36)5-2-12-31-24)39-28(38)34-14-10-16(11-15-34)35-21-7-3-13-32-26(21)33-27(35)37/h1-7,12-13,16,18,22,25,36H,8-11,14-15H2,(H,32,33,37)/t18-,22+,25-/m0/s1
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 0.0810n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


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

J Med Chem 55: 10644-51 (2012)


Article DOI: 10.1021/jm3013147
BindingDB Entry DOI: 10.7270/Q2M046M8
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50400100
PNG
(CHEMBL2178421)
Show SMILES O[C@H]1[C@H](CC[C@@H](OC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)c2ncccc12)c1cccc(F)c1F |r|
Show InChI InChI=1S/C28H27F2N5O4/c29-20-6-1-4-17(23(20)30)18-8-9-22(24-19(25(18)36)5-2-12-31-24)39-28(38)34-14-10-16(11-15-34)35-21-7-3-13-32-26(21)33-27(35)37/h1-7,12-13,16,18,22,25,36H,8-11,14-15H2,(H,32,33,37)/t18-,22-,25+/m1/s1
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 0.670n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


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

J Med Chem 55: 10644-51 (2012)


Article DOI: 10.1021/jm3013147
BindingDB Entry DOI: 10.7270/Q2M046M8
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50400101
PNG
(CHEMBL2178423)
Show SMILES O[C@@H]1[C@@H](CC[C@@H](OC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)c2ncccc12)c1cccc(F)c1F |r|
Show InChI InChI=1S/C28H27F2N5O4/c29-20-6-1-4-17(23(20)30)18-8-9-22(24-19(25(18)36)5-2-12-31-24)39-28(38)34-14-10-16(11-15-34)35-21-7-3-13-32-26(21)33-27(35)37/h1-7,12-13,16,18,22,25,36H,8-11,14-15H2,(H,32,33,37)/t18-,22+,25+/m0/s1
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 4.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


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

J Med Chem 55: 10644-51 (2012)


Article DOI: 10.1021/jm3013147
BindingDB Entry DOI: 10.7270/Q2M046M8
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50400098
PNG
(CHEMBL2178422)
Show SMILES N[C@H]1[C@@H](CC[C@@H](OC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)c2ncccc12)c1cccc(F)c1F |r|
Show InChI InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 using benzoylresorufin as substrate after 45 mins by fluorescence assay

J Med Chem 55: 10644-51 (2012)


Article DOI: 10.1021/jm3013147
BindingDB Entry DOI: 10.7270/Q2M046M8
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50400098
PNG
(CHEMBL2178422)
Show SMILES N[C@H]1[C@@H](CC[C@@H](OC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)c2ncccc12)c1cccc(F)c1F |r|
Show InChI InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 using 7-benzyloxy-4-trifluoromethylcoumarin as substrate after 20 mins by fluorescence assay

J Med Chem 55: 10644-51 (2012)


Article DOI: 10.1021/jm3013147
BindingDB Entry DOI: 10.7270/Q2M046M8
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50400098
PNG
(CHEMBL2178422)
Show SMILES N[C@H]1[C@@H](CC[C@@H](OC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)c2ncccc12)c1cccc(F)c1F |r|
Show InChI InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1
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n/an/an/an/a 0.140n/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 15 mins prior ...

J Med Chem 55: 10644-51 (2012)


Article DOI: 10.1021/jm3013147
BindingDB Entry DOI: 10.7270/Q2M046M8
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%