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2 similar compounds to monomer 50184069

Compile data set for download or QSAR
Wt: 869.6
BDBM50173468
Wt: 623.3
BDBM50356279

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50173468,50356279   
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))
BDBM50356279
PNG
(CHEMBL1910937)
Show SMILES CN(C)C(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O
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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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
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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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
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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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 type 1 receptor


(Homo sapiens (Human))
BDBM50173468
PNG
(4-(2-Oxo-1,4-dihydro-2H-quinazolin-3-yl)-piperidin...)
Show SMILES NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m1/s1
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n/an/a 0.0300n/an/an/an/a7.4n/a



Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL


Assay Description
Affinity against human calcitonin gene related peptide receptor (1 uM) expressed in SK-N-MC cells using [125I]-CGRP as radioligand after 180 minutes ...


J Med Chem 48: 5921-31 (2005)


Article DOI: 10.1021/jm0490641
BindingDB Entry DOI: 10.7270/Q2KS6R3J
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50173468
PNG
(4-(2-Oxo-1,4-dihydro-2H-quinazolin-3-yl)-piperidin...)
Show SMILES NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m1/s1
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n/an/a 0.0600n/an/an/an/a7.4n/a



Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL


Assay Description
Affinity against calcitonin gene related peptide receptor (1 uM) in marmoset tissue homogenates using [125I]-CGRP as radioligand after 180 minutes of...


J Med Chem 48: 5921-31 (2005)


Article DOI: 10.1021/jm0490641
BindingDB Entry DOI: 10.7270/Q2KS6R3J
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50173468
PNG
(4-(2-Oxo-1,4-dihydro-2H-quinazolin-3-yl)-piperidin...)
Show SMILES NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m1/s1
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n/an/an/a 0.00794n/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL


Assay Description
Antagonistic activity against calcitonin gene related peptide receptor determined by measuring the formation of cyclic AMP in SK-N-MC cells


J Med Chem 48: 5921-31 (2005)


Article DOI: 10.1021/jm0490641
BindingDB Entry DOI: 10.7270/Q2KS6R3J
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
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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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
Calcitonin gene-related peptide type 1 receptor


(Rattus norvegicus)
BDBM50173468
PNG
(4-(2-Oxo-1,4-dihydro-2H-quinazolin-3-yl)-piperidin...)
Show SMILES NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m1/s1
PDB
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n/an/a 6.40n/an/an/an/a7.4n/a



Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL


Assay Description
Affinity against calcitonin gene related peptide receptor (1 uM) in rat spleen using [125I]-CGRP as radioligand after 180 minutes of incubation at pH...


J Med Chem 48: 5921-31 (2005)


Article DOI: 10.1021/jm0490641
BindingDB Entry DOI: 10.7270/Q2KS6R3J
More data for this
Ligand-Target Pair