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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Calcitonin gene-related peptide (CGRP alpha)' and Ligand = 'BDBM50356279'   
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 (CGRP alpha)


(Homo sapiens (Human))
BDBM50356279
PNG
(CHEMBL1910937)
Show SMILES CN(C)C(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O |r|
Show InChI InChI=1S/C25H29Br2N5O4/c1-30(2)23(34)21(13-15-11-18(26)22(33)19(27)12-15)29-24(35)31-9-7-17(8-10-31)32-14-16-5-3-4-6-20(16)28-25(32)36/h3-6,11-12,17,21,33H,7-10,13-14H2,1-2H3,(H,28,36)(H,29,35)/t21-/m1/s1
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PC sid
UniChem
Article
PubMed
8n/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))
BDBM50356279
PNG
(CHEMBL1910937)
Show SMILES CN(C)C(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O |r|
Show InChI InChI=1S/C25H29Br2N5O4/c1-30(2)23(34)21(13-15-11-18(26)22(33)19(27)12-15)29-24(35)31-9-7-17(8-10-31)32-14-16-5-3-4-6-20(16)28-25(32)36/h3-6,11-12,17,21,33H,7-10,13-14H2,1-2H3,(H,28,36)(H,29,35)/t21-/m1/s1
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PC sid
UniChem
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9n/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 presence of 5 mM 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))
BDBM50356279
PNG
(CHEMBL1910937)
Show SMILES CN(C)C(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O |r|
Show InChI InChI=1S/C25H29Br2N5O4/c1-30(2)23(34)21(13-15-11-18(26)22(33)19(27)12-15)29-24(35)31-9-7-17(8-10-31)32-14-16-5-3-4-6-20(16)28-25(32)36/h3-6,11-12,17,21,33H,7-10,13-14H2,1-2H3,(H,28,36)(H,29,35)/t21-/m1/s1
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PC sid
UniChem
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9.30n/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))
BDBM50356279
PNG
(CHEMBL1910937)
Show SMILES CN(C)C(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O |r|
Show InChI InChI=1S/C25H29Br2N5O4/c1-30(2)23(34)21(13-15-11-18(26)22(33)19(27)12-15)29-24(35)31-9-7-17(8-10-31)32-14-16-5-3-4-6-20(16)28-25(32)36/h3-6,11-12,17,21,33H,7-10,13-14H2,1-2H3,(H,28,36)(H,29,35)/t21-/m1/s1
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PC sid
UniChem
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n/an/a 41n/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