Found 4694 hits with Last Name = 'davis' and Initial = 'c' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50430060
(CHEMBL2336421)Show SMILES CCc1cc(CC(NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12 Show InChI InChI=1S/C36H48N8O3/c1-2-26-20-25(21-28-23-37-40-33(26)28)22-32(34(45)42-16-10-29(11-17-42)41-14-6-3-7-15-41)39-35(46)43-18-12-30(13-19-43)44-24-27-8-4-5-9-31(27)38-36(44)47/h4-5,8-9,20-21,23,29-30,32H,2-3,6-7,10-19,22,24H2,1H3,(H,37,40)(H,38,47)(H,39,46) | PDB
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antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.00500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to CGRP receptor (unknown origin) |
Bioorg Med Chem Lett 23: 1870-3 (2013)
Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50273292
((R)-N-(1-(1,4'-bipiperidin-1'-yl)-3-(7-methyl-1H-i...)Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12 |r| Show InChI InChI=1S/C35H46N8O3/c1-24-19-25(20-27-22-36-39-32(24)27)21-31(33(44)41-15-9-28(10-16-41)40-13-5-2-6-14-40)38-34(45)42-17-11-29(12-18-42)43-23-26-7-3-4-8-30(26)37-35(43)46/h3-4,7-8,19-20,22,28-29,31H,2,5-6,9-18,21,23H2,1H3,(H,36,39)(H,37,46)(H,38,45)/t31-/m1/s1 | PDB
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| CHEMBL
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PC sid
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| Article
PubMed
| 0.00730 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to CGRP receptor (unknown origin) |
Bioorg Med Chem Lett 23: 1870-3 (2013)
Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50184069
(CHEMBL207197 | N-((R)-1-((S)-6-amino-1-oxo-1-(4-(p...)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+/m0/s1 | PDB
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| 0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Antagonist activity at human CGRP receptor |
Bioorg Med Chem Lett 23: 3157-61 (2013)
Article DOI: 10.1016/j.bmcl.2013.04.012
BindingDB Entry DOI: 10.7270/Q2348MSQ |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50273292
((R)-N-(1-(1,4'-bipiperidin-1'-yl)-3-(7-methyl-1H-i...)Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12 |r| Show InChI InChI=1S/C35H46N8O3/c1-24-19-25(20-27-22-36-39-32(24)27)21-31(33(44)41-15-9-28(10-16-41)40-13-5-2-6-14-40)38-34(45)42-17-11-29(12-18-42)43-23-26-7-3-4-8-30(26)37-35(43)46/h3-4,7-8,19-20,22,28-29,31H,2,5-6,9-18,21,23H2,1H3,(H,36,39)(H,37,46)(H,38,45)/t31-/m1/s1 | PDB
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| 0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research & Development
Curated by ChEMBL
| Assay Description
Displacement of [I125]CGRP from human CGRP receptor in SK-N-MC cells |
J Med Chem 51: 4858-61 (2008)
Article DOI: 10.1021/jm800546t
BindingDB Entry DOI: 10.7270/Q2N016BV |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50430061
(CHEMBL2336422)Show SMILES Clc1cc(CC(NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12 Show InChI InChI=1S/C34H43ClN8O3/c35-28-19-23(18-25-21-36-39-31(25)28)20-30(32(44)41-14-8-26(9-15-41)40-12-4-1-5-13-40)38-33(45)42-16-10-27(11-17-42)43-22-24-6-2-3-7-29(24)37-34(43)46/h2-3,6-7,18-19,21,26-27,30H,1,4-5,8-17,20,22H2,(H,36,39)(H,37,46)(H,38,45) | PDB
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| 0.0110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to CGRP receptor (unknown origin) |
Bioorg Med Chem Lett 23: 1870-3 (2013)
Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50273292
((R)-N-(1-(1,4'-bipiperidin-1'-yl)-3-(7-methyl-1H-i...)Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12 |r| Show InChI InChI=1S/C35H46N8O3/c1-24-19-25(20-27-22-36-39-32(24)27)21-31(33(44)41-15-9-28(10-16-41)40-13-5-2-6-14-40)38-34(45)42-17-11-29(12-18-42)43-23-26-7-3-4-8-30(26)37-35(43)46/h3-4,7-8,19-20,22,28-29,31H,2,5-6,9-18,21,23H2,1H3,(H,36,39)(H,37,46)(H,38,45)/t31-/m1/s1 | PDB
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| CHEMBL
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| 0.0120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to CGRP receptor (unknown origin) |
Bioorg Med Chem Lett 23: 1870-3 (2013)
Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50268484
((R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-...)Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3cccc(F)c3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12 |r| Show InChI InChI=1S/C35H45FN8O3/c1-23-18-24(19-26-21-37-40-31(23)26)20-30(33(45)42-14-8-27(9-15-42)41-12-3-2-4-13-41)38-34(46)43-16-10-28(11-17-43)44-22-25-6-5-7-29(36)32(25)39-35(44)47/h5-7,18-19,21,27-28,30H,2-4,8-17,20,22H2,1H3,(H,37,40)(H,38,46)(H,39,47)/t30-/m1/s1 | PDB
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| 0.0128 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research & Development
Curated by ChEMBL
| Assay Description
Displacement of [I125]CGRP from human CGRP receptor in SK-N-MC cells |
J Med Chem 51: 4858-61 (2008)
Article DOI: 10.1021/jm800546t
BindingDB Entry DOI: 10.7270/Q2N016BV |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50268484
((R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-...)Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3cccc(F)c3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12 |r| Show InChI InChI=1S/C35H45FN8O3/c1-23-18-24(19-26-21-37-40-31(23)26)20-30(33(45)42-14-8-27(9-15-42)41-12-3-2-4-13-41)38-34(46)43-16-10-28(11-17-43)44-22-25-6-5-7-29(36)32(25)39-35(44)47/h5-7,18-19,21,27-28,30H,2-4,8-17,20,22H2,1H3,(H,37,40)(H,38,46)(H,39,47)/t30-/m1/s1 | PDB
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| 0.0130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to CGRP receptor (unknown origin) |
Bioorg Med Chem Lett 23: 1870-3 (2013)
Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50268484
((R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-...)Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3cccc(F)c3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12 |r| Show InChI InChI=1S/C35H45FN8O3/c1-23-18-24(19-26-21-37-40-31(23)26)20-30(33(45)42-14-8-27(9-15-42)41-12-3-2-4-13-41)38-34(46)43-16-10-28(11-17-43)44-22-25-6-5-7-29(36)32(25)39-35(44)47/h5-7,18-19,21,27-28,30H,2-4,8-17,20,22H2,1H3,(H,37,40)(H,38,46)(H,39,47)/t30-/m1/s1 | PDB
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PC cid
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| 0.0130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Antagonist activity at human CGRP receptor |
Bioorg Med Chem Lett 23: 3157-61 (2013)
Article DOI: 10.1016/j.bmcl.2013.04.012
BindingDB Entry DOI: 10.7270/Q2348MSQ |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50576175
(CHEMBL4859941)Show SMILES CCn1c2c3CN(CC(F)(F)F)C(=O)[C@H](CC(=O)N4CCC(CC4)N4CCc5ccccc5NC4=O)Cc3cc(Cl)c2[nH]c1=O |r| | PDB
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| Article
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| 0.0140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128077
BindingDB Entry DOI: 10.7270/Q23N276F |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50576173
(CHEMBL4848032)Show SMILES Cn1c2c3CN(CC(F)(F)F)C(=O)[C@H](CC(=O)N4CCC(CC4)N4CCc5ccccc5NC4=O)Cc3cc(Cl)c2[nH]c1=O |r| | PDB
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| PC cid
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| Article
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| 0.0150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128077
BindingDB Entry DOI: 10.7270/Q23N276F |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50430062
(CHEMBL2336411)Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2[nH]nnc12 |r| Show InChI InChI=1S/C34H45N9O3/c1-23-19-24(20-29-31(23)38-39-37-29)21-30(32(44)41-15-9-26(10-16-41)40-13-5-2-6-14-40)36-33(45)42-17-11-27(12-18-42)43-22-25-7-3-4-8-28(25)35-34(43)46/h3-4,7-8,19-20,26-27,30H,2,5-6,9-18,21-22H2,1H3,(H,35,46)(H,36,45)(H,37,38,39)/t30-/m1/s1 | PDB
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| 0.0150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to CGRP receptor (unknown origin) |
Bioorg Med Chem Lett 23: 1870-3 (2013)
Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50576172
(CHEMBL4848486)Show SMILES FC(F)(F)CN1Cc2c(C[C@@H](CC(=O)N3CCC(CC3)N3CCc4ccccc4NC3=O)C1=O)cc(Cl)c1[nH]c(=O)[nH]c21 |r| | PDB
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| Article
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| 0.0190 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128077
BindingDB Entry DOI: 10.7270/Q23N276F |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50576174
(CHEMBL4857649)Show SMILES FC(F)(F)CN1Cc2c(C[C@@H](CC(=O)N3CCC(CC3)N3CCc4ccccc4NC3=O)C1=O)cc(Cl)c1[nH]c(=O)n(CC(F)(F)F)c21 |r| | PDB
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| 0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128077
BindingDB Entry DOI: 10.7270/Q23N276F |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50356282
(CHEMBL1910936)Show SMILES Fc1cc(F)cc(c1)[C@@H]1CNC2(CCCC2)C(=O)N1CC(=O)Nc1ccc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31 |r| Show InChI InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1 | PDB
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| 0.0210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Antagonist activity at human CGRP receptor |
Bioorg Med Chem Lett 23: 3157-61 (2013)
Article DOI: 10.1016/j.bmcl.2013.04.012
BindingDB Entry DOI: 10.7270/Q2348MSQ |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50430066
(CHEMBL2336416)Show SMILES Brc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2oc(=O)[nH]c12 |r| Show InChI InChI=1S/C34H42BrN7O5/c35-26-18-22(20-29-30(26)38-34(46)47-29)19-28(31(43)40-14-8-24(9-15-40)39-12-4-1-5-13-39)37-32(44)41-16-10-25(11-17-41)42-21-23-6-2-3-7-27(23)36-33(42)45/h2-3,6-7,18,20,24-25,28H,1,4-5,8-17,19,21H2,(H,36,45)(H,37,44)(H,38,46)/t28-/m1/s1 | PDB
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| 0.0230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to CGRP receptor (unknown origin) |
Bioorg Med Chem Lett 23: 1870-3 (2013)
Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50436107
(CHEMBL2397415)Show SMILES CN1CCC(CC1)N1CCN(CC1)C(=O)[C@@H](Cc1cc(C)c2[nH]ncc2c1)NC(=O)N1CCC(CC1)c1cc2ccccc2[nH]c1=O |r| Show InChI InChI=1S/C36H46N8O3/c1-24-19-25(20-28-23-37-40-33(24)28)21-32(35(46)43-17-15-42(16-18-43)29-9-11-41(2)12-10-29)39-36(47)44-13-7-26(8-14-44)30-22-27-5-3-4-6-31(27)38-34(30)45/h3-6,19-20,22-23,26,29,32H,7-18,21H2,1-2H3,(H,37,40)(H,38,45)(H,39,47)/t32-/m1/s1 | PDB
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| 0.0230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CGRP from CGRP receptor in human SK-N-MC cell membranes after 2 hrs by scintillation counting analysis |
Bioorg Med Chem Lett 23: 3157-61 (2013)
Article DOI: 10.1016/j.bmcl.2013.04.012
BindingDB Entry DOI: 10.7270/Q2348MSQ |
More data for this
Ligand-Target Pair | |
B2 bradykinin receptor
(RAT) | BDBM50370083
(CHEMBL1907651)Show SMILES CN(C)CCCN(C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O Show InChI InChI=1S/C33H44N8O5S2/c1-38(2)20-11-21-39(3)23-19-34-32(42)29-16-10-22-40(29)48(45,46)27-17-18-28(30(24-27)41(43)44)36-37-33(47)35-31(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-18,24,29,31,36H,10-11,16,19-23H2,1-3H3,(H3,34,35,37,42,47) | UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.0230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institute for Medical Sciences
Curated by ChEMBL
| Assay Description
Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes |
J Med Chem 45: 2160-72 (2002)
BindingDB Entry DOI: 10.7270/Q2X067SG |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50576177
(CHEMBL4875327)Show SMILES FC(F)(F)CN1Cc2c(C[C@@H](CC(=O)N3CCC(CC3)n3c4cccnc4[nH]c3=O)C1=O)cc(Cl)c1[nH]c(=O)n(CC(F)(F)F)c21 |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0260 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128077
BindingDB Entry DOI: 10.7270/Q23N276F |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50430058
(CHEMBL2336418)Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)c(Cl)c2cn[nH]c12 |r| Show InChI InChI=1S/C35H45ClN8O3/c1-23-19-25(31(36)28-21-37-40-32(23)28)20-30(33(45)42-15-9-26(10-16-42)41-13-5-2-6-14-41)39-34(46)43-17-11-27(12-18-43)44-22-24-7-3-4-8-29(24)38-35(44)47/h3-4,7-8,19,21,26-27,30H,2,5-6,9-18,20,22H2,1H3,(H,37,40)(H,38,47)(H,39,46)/t30-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0320 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to CGRP receptor (unknown origin) |
Bioorg Med Chem Lett 23: 1870-3 (2013)
Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50430057
(CHEMBL2336417)Show SMILES Clc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2oc(=O)[nH]c12 |r| Show InChI InChI=1S/C34H42ClN7O5/c35-26-18-22(20-29-30(26)38-34(46)47-29)19-28(31(43)40-14-8-24(9-15-40)39-12-4-1-5-13-39)37-32(44)41-16-10-25(11-17-41)42-21-23-6-2-3-7-27(23)36-33(42)45/h2-3,6-7,18,20,24-25,28H,1,4-5,8-17,19,21H2,(H,36,45)(H,37,44)(H,38,46)/t28-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0390 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to CGRP receptor (unknown origin) |
Bioorg Med Chem Lett 23: 1870-3 (2013)
Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50576176
(CHEMBL4874157)Show SMILES Cn1c2c3CN(CC(F)(F)F)C(=O)[C@H](CC(=O)N4CCC(CC4)N4CCc5ncccc5NC4=O)Cc3cc(Cl)c2[nH]c1=O |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0430 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128077
BindingDB Entry DOI: 10.7270/Q23N276F |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50548647
(CHEMBL4746351)Show SMILES FC(F)(F)CN1Cc2c(C[C@@H](CC(=O)N3CCC(CC3)N3CCc4ccccc4NC3=O)C1=O)cc(Cl)c1[nH]ncc21 |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0460 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128077
BindingDB Entry DOI: 10.7270/Q23N276F |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50430059
(CHEMBL2336419)Show SMILES CCc1cc(CC(NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2c(C)n[nH]c12 Show InChI InChI=1S/C37H50N8O3/c1-3-27-21-26(22-31-25(2)40-41-34(27)31)23-33(35(46)43-17-11-29(12-18-43)42-15-7-4-8-16-42)39-36(47)44-19-13-30(14-20-44)45-24-28-9-5-6-10-32(28)38-37(45)48/h5-6,9-10,21-22,29-30,33H,3-4,7-8,11-20,23-24H2,1-2H3,(H,38,48)(H,39,47)(H,40,41) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0480 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to CGRP receptor (unknown origin) |
Bioorg Med Chem Lett 23: 1870-3 (2013)
Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50430065
(CHEMBL2336415)Show SMILES Ic1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2oc(=O)[nH]c12 |r| Show InChI InChI=1S/C34H42IN7O5/c35-26-18-22(20-29-30(26)38-34(46)47-29)19-28(31(43)40-14-8-24(9-15-40)39-12-4-1-5-13-39)37-32(44)41-16-10-25(11-17-41)42-21-23-6-2-3-7-27(23)36-33(42)45/h2-3,6-7,18,20,24-25,28H,1,4-5,8-17,19,21H2,(H,36,45)(H,37,44)(H,38,46)/t28-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0550 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to CGRP receptor (unknown origin) |
Bioorg Med Chem Lett 23: 1870-3 (2013)
Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50576182
(CHEMBL4874451)Show SMILES FC(F)(F)CN1Cc2c(C[C@@H](CC(=O)N3CCC(CC3)N3CCc4ccccc4NC3=O)C1=O)cc(Cl)c1[nH]cc(C#N)c21 |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128077
BindingDB Entry DOI: 10.7270/Q23N276F |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50576183
(CHEMBL4871223)Show SMILES FC(F)(F)CN1Cc2c(C[C@@H](CC(=O)N3CCC(CC3)n3c4cccnc4[nH]c3=O)C1=O)cc(Cl)c1[nH]cc(C#N)c21 |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128077
BindingDB Entry DOI: 10.7270/Q23N276F |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50576185
(CHEMBL4873378)Show SMILES FC(F)(F)CN1Cc2c3c(NC(=O)C3(F)F)c(Cl)cc2C[C@@H](CC(=O)N2CCC(CC2)N2CCc3ccccc3NC2=O)C1=O |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0690 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128077
BindingDB Entry DOI: 10.7270/Q23N276F |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50427363
(CHEMBL2326002)Show SMILES CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1Cl |r| Show InChI InChI=1S/C20H24ClFN6O/c1-11(2)20(3,29)15-10-28(8-7-23-15)19-13(21)9-14(22)17(25-19)16-12-5-4-6-24-18(12)27-26-16/h4-6,9,11,15,23,29H,7-8,10H2,1-3H3,(H,24,26,27)/t15-,20+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis... |
J Med Chem 56: 1799-810 (2013)
Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50548648
(CHEMBL4746329)Show SMILES FC(F)(F)CN1Cc2c(C[C@@H](CC(=O)N3CCC(CC3)n3c4cccnc4[nH]c3=O)C1=O)cc(Cl)c1[nH]ncc21 |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Antagonist activity at human CGRP receptor |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127624
BindingDB Entry DOI: 10.7270/Q2959N5N |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50427367
(CHEMBL2325998)Show SMILES CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1O |r| Show InChI InChI=1S/C20H25FN6O2/c1-11(2)20(3,29)15-10-27(8-7-22-15)19-14(28)9-13(21)17(24-19)16-12-5-4-6-23-18(12)26-25-16/h4-6,9,11,15,22,28-29H,7-8,10H2,1-3H3,(H,23,25,26)/t15-,20+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis... |
J Med Chem 56: 1799-810 (2013)
Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50548647
(CHEMBL4746351)Show SMILES FC(F)(F)CN1Cc2c(C[C@@H](CC(=O)N3CCC(CC3)N3CCc4ccccc4NC3=O)C1=O)cc(Cl)c1[nH]ncc21 |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Antagonist activity at human CGRP receptor |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127624
BindingDB Entry DOI: 10.7270/Q2959N5N |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50427364
(CHEMBL2326001)Show SMILES CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1F |r| Show InChI InChI=1S/C20H24F2N6O/c1-11(2)20(3,29)15-10-28(8-7-23-15)19-14(22)9-13(21)17(25-19)16-12-5-4-6-24-18(12)27-26-16/h4-6,9,11,15,23,29H,7-8,10H2,1-3H3,(H,24,26,27)/t15-,20+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis... |
J Med Chem 56: 1799-810 (2013)
Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2 |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50427365
(CHEMBL2326000)Show SMILES CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1CO |r| Show InChI InChI=1S/C21H27FN6O2/c1-12(2)21(3,30)16-10-28(8-7-23-16)20-13(11-29)9-15(22)18(25-20)17-14-5-4-6-24-19(14)27-26-17/h4-6,9,12,16,23,29-30H,7-8,10-11H2,1-3H3,(H,24,26,27)/t16-,21+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis... |
J Med Chem 56: 1799-810 (2013)
Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50576178
(CHEMBL4873084)Show SMILES FC(F)(F)CN1Cc2c(C[C@@H](CC(=O)N3CCC(CC3)N3CCc4ccccc4NC3=O)C1=O)cc(Cl)c1[nH]c(=O)oc21 |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128077
BindingDB Entry DOI: 10.7270/Q23N276F |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50576186
(CHEMBL4849710)Show SMILES FC(F)(F)CN1Cc2c3c(NC(=O)C3(F)F)c(Cl)cc2C[C@@H](CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)C1=O |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128077
BindingDB Entry DOI: 10.7270/Q23N276F |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase ATR
(Homo sapiens (Human)) | BDBM50513177
(CHEMBL4444602)Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CNC2CCOCC2)cc1 Show InChI InChI=1S/C28H31N5O4S/c1-18(2)38(34,35)23-9-7-21(8-10-23)25-17-31-28(29)27(32-25)26-15-24(33-37-26)20-5-3-19(4-6-20)16-30-22-11-13-36-14-12-22/h3-10,15,17-18,22,30H,11-14,16H2,1-2H3,(H2,29,31) | PDB
Reactome pathway
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrat... |
J Med Chem 62: 5547-5561 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00426
BindingDB Entry DOI: 10.7270/Q2BZ69C9 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50430063
(CHEMBL2336412)Show SMILES Brc1cc2[nH]c(=O)oc2cc1C[C@@H](NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCC(CC1)N1CCCCC1 |r| Show InChI InChI=1S/C34H42BrN7O5/c35-26-20-28-30(47-34(46)38-28)19-23(26)18-29(31(43)40-14-8-24(9-15-40)39-12-4-1-5-13-39)37-32(44)41-16-10-25(11-17-41)42-21-22-6-2-3-7-27(22)36-33(42)45/h2-3,6-7,19-20,24-25,29H,1,4-5,8-18,21H2,(H,36,45)(H,37,44)(H,38,46)/t29-/m1/s1 | PDB
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| 0.140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to CGRP receptor (unknown origin) |
Bioorg Med Chem Lett 23: 1870-3 (2013)
Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase ATR
(Homo sapiens (Human)) | BDBM350085
(3-[3-[4-[dideuterio(methylamino)methyl]phenyl]isox...)Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)C(C)C Show InChI InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27) | PDB
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| 0.165 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrat... |
J Med Chem 62: 5547-5561 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00426
BindingDB Entry DOI: 10.7270/Q2BZ69C9 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50576179
(CHEMBL4846749)Show SMILES FC(F)(F)CN1Cc2c(C[C@@H](CC(=O)N3CCC(CC3)N3CCc4ccccc4NC3=O)C1=O)cc(Cl)c1[nH]cnc21 |r| | PDB
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| 0.170 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128077
BindingDB Entry DOI: 10.7270/Q23N276F |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50525600
(CHEMBL4469412)Show InChI InChI=1S/C18H18N4/c1-3-8-18(2,12-19)14-6-4-5-13(10-14)15-7-9-20-17-16(15)11-21-22-17/h1,4-7,9-11H,8,12,19H2,2H3,(H,20,21,22) | PDB
MMDB
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KEGG
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| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 6... |
ACS Med Chem Lett 10: 1134-1139 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00134
BindingDB Entry DOI: 10.7270/Q2NC64NR |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50427370
(CHEMBL2326007)Show SMILES CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1ccc(F)c(n1)-c1n[nH]c2ncccc12 |r| Show InChI InChI=1S/C20H25FN6O/c1-12(2)20(3,28)15-11-27(10-9-22-15)16-7-6-14(21)18(24-16)17-13-5-4-8-23-19(13)26-25-17/h4-8,12,15,22,28H,9-11H2,1-3H3,(H,23,25,26)/t15-,20+/m0/s1 | PDB
MMDB
NCI pathway
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KEGG
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| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis... |
J Med Chem 56: 1799-810 (2013)
Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase ATR
(Homo sapiens (Human)) | BDBM420857
(US10479784, Compound IIA-10 | US10961232, Compound...)Show SMILES CCNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)C(C)C Show InChI InChI=1S/C25H27N5O3S/c1-4-27-14-17-5-7-18(8-6-17)21-13-23(33-30-21)24-25(26)28-15-22(29-24)19-9-11-20(12-10-19)34(31,32)16(2)3/h5-13,15-16,27H,4,14H2,1-3H3,(H2,26,28) | PDB
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| 0.210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrat... |
J Med Chem 62: 5547-5561 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00426
BindingDB Entry DOI: 10.7270/Q2BZ69C9 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A
(Rattus norvegicus (rat)) | BDBM50064563
(CHEMBL61816 | [3-(4-Benzofuran-6-yl-piperazin-1-yl...)Show SMILES O=C(N1CCCCC1)c1cccc(CN2CCN(CC2)c2ccc3ccoc3c2)c1 Show InChI InChI=1S/C25H29N3O2/c29-25(28-10-2-1-3-11-28)22-6-4-5-20(17-22)19-26-12-14-27(15-13-26)23-8-7-21-9-16-30-24(21)18-23/h4-9,16-18H,1-3,10-15,19H2 | PDB
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| 0.210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
R. W. Johnson Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex |
J Med Chem 41: 1997-2009 (1998)
Article DOI: 10.1021/jm970164z
BindingDB Entry DOI: 10.7270/Q2KK9CG0 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50430067
(CHEMBL2336420)Show SMILES CC(C)c1cc(CC(NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12 Show InChI InChI=1S/C37H50N8O3/c1-25(2)31-21-26(20-28-23-38-41-34(28)31)22-33(35(46)43-16-10-29(11-17-43)42-14-6-3-7-15-42)40-36(47)44-18-12-30(13-19-44)45-24-27-8-4-5-9-32(27)39-37(45)48/h4-5,8-9,20-21,23,25,29-30,33H,3,6-7,10-19,22,24H2,1-2H3,(H,38,41)(H,39,48)(H,40,47) | PDB
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| 0.220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to CGRP receptor (unknown origin) |
Bioorg Med Chem Lett 23: 1870-3 (2013)
Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50273291
((R)-N-(1-(1,4'-bipiperidin-1'-yl)-3-(1H-indazol-5-...)Show SMILES O=C(N[C@H](Cc1ccc2[nH]ncc2c1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)N1Cc2ccccc2NC1=O |r| Show InChI InChI=1S/C34H44N8O3/c43-32(40-16-10-27(11-17-40)39-14-4-1-5-15-39)31(21-24-8-9-30-26(20-24)22-35-38-30)37-33(44)41-18-12-28(13-19-41)42-23-25-6-2-3-7-29(25)36-34(42)45/h2-3,6-9,20,22,27-28,31H,1,4-5,10-19,21,23H2,(H,35,38)(H,36,45)(H,37,44)/t31-/m1/s1 | PDB
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| 0.230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to CGRP receptor (unknown origin) |
Bioorg Med Chem Lett 23: 1870-3 (2013)
Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50548656
(CHEMBL4741882)Show SMILES FC(F)(F)CN1Cc2c(C[C@@H](CC(=O)N3CCC(CC3)N3Cc4ccccc4NC3=O)C1=O)cc(Cl)c1[nH]ncc21 |r| | PDB
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| 0.230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Antagonist activity at human CGRP receptor |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127624
BindingDB Entry DOI: 10.7270/Q2959N5N |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50273291
((R)-N-(1-(1,4'-bipiperidin-1'-yl)-3-(1H-indazol-5-...)Show SMILES O=C(N[C@H](Cc1ccc2[nH]ncc2c1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)N1Cc2ccccc2NC1=O |r| Show InChI InChI=1S/C34H44N8O3/c43-32(40-16-10-27(11-17-40)39-14-4-1-5-15-39)31(21-24-8-9-30-26(20-24)22-35-38-30)37-33(44)41-18-12-28(13-19-41)42-23-25-6-2-3-7-29(25)36-34(42)45/h2-3,6-9,20,22,27-28,31H,1,4-5,10-19,21,23H2,(H,35,38)(H,36,45)(H,37,44)/t31-/m1/s1 | PDB
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| 0.260 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research & Development
Curated by ChEMBL
| Assay Description
Displacement of [I125]CGRP from human CGRP receptor in SK-N-MC cells |
J Med Chem 51: 4858-61 (2008)
Article DOI: 10.1021/jm800546t
BindingDB Entry DOI: 10.7270/Q2N016BV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50579244
(Avoralstat | BCX-4161)Show SMILES COc1cc(c(cc1C=C)C(=O)Nc1ccc(cc1)C(N)=N)-c1ccc(nc1C(O)=O)C(=O)NCC1CC1 | PDB
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| 0.260 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of purified human plasma kallikrein assessed as inhibition constant using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by m... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00511
BindingDB Entry DOI: 10.7270/Q29C7288 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase ATR
(Homo sapiens (Human)) | BDBM420852
(US10479784, Compound IIA-5 | US10961232, Compound ...)Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CN)cc1 Show InChI InChI=1S/C23H23N5O3S/c1-14(2)32(29,30)18-9-7-17(8-10-18)20-13-26-23(25)22(27-20)21-11-19(28-31-21)16-5-3-15(12-24)4-6-16/h3-11,13-14H,12,24H2,1-2H3,(H2,25,26) | PDB
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| 0.270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrat... |
J Med Chem 62: 5547-5561 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00426
BindingDB Entry DOI: 10.7270/Q2BZ69C9 |
More data for this
Ligand-Target Pair | |
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