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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Calcitonin gene-related peptide type 1 receptor' and Ligand = 'BDBM50173475'   
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))
BDBM50173475
PNG
(4-(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-piperidin...)
Show SMILES NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)n1c2ccccc2[nH]c1=O)C(=O)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C37H45Br2N9O5/c38-27-21-24(22-28(39)33(27)49)23-31(44-36(52)47-15-10-26(11-16-47)48-32-7-2-1-5-29(32)43-37(48)53)34(50)42-30(6-3-4-12-40)35(51)46-19-17-45(18-20-46)25-8-13-41-14-9-25/h1-2,5,7-9,13-14,21-22,26,30-31,49H,3-4,6,10-12,15-20,23,40H2,(H,42,50)(H,43,53)(H,44,52)/t30-,31+/m1/s1
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Article
PubMed
n/an/a 0.200n/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))
BDBM50173475
PNG
(4-(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-piperidin...)
Show SMILES NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)n1c2ccccc2[nH]c1=O)C(=O)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C37H45Br2N9O5/c38-27-21-24(22-28(39)33(27)49)23-31(44-36(52)47-15-10-26(11-16-47)48-32-7-2-1-5-29(32)43-37(48)53)34(50)42-30(6-3-4-12-40)35(51)46-19-17-45(18-20-46)25-8-13-41-14-9-25/h1-2,5,7-9,13-14,21-22,26,30-31,49H,3-4,6,10-12,15-20,23,40H2,(H,42,50)(H,43,53)(H,44,52)/t30-,31+/m1/s1
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Article
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n/an/a 2.70n/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


(Rattus norvegicus)
BDBM50173475
PNG
(4-(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-piperidin...)
Show SMILES NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)n1c2ccccc2[nH]c1=O)C(=O)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C37H45Br2N9O5/c38-27-21-24(22-28(39)33(27)49)23-31(44-36(52)47-15-10-26(11-16-47)48-32-7-2-1-5-29(32)43-37(48)53)34(50)42-30(6-3-4-12-40)35(51)46-19-17-45(18-20-46)25-8-13-41-14-9-25/h1-2,5,7-9,13-14,21-22,26,30-31,49H,3-4,6,10-12,15-20,23,40H2,(H,42,50)(H,43,53)(H,44,52)/t30-,31+/m1/s1
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Article
PubMed
n/an/a 56.7n/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