Found 26 hits of Enzyme Inhibition Constant Data 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)) | 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
UniProtKB/SwissProt
antibodypedia
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CHEMBL
MCE
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Similars
| PDB
Article
PubMed
| n/a | n/a | 0.0200 | 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 cells |
Bioorg Med Chem Lett 22: 4719-22 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.118
BindingDB Entry DOI: 10.7270/Q2NV9K9M |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50273290
((R)-N-(1-(1,4'-bipiperidin-1'-yl)-3-(benzo[b]thiop...)Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)N1Cc2ccccc2NC1=O |r| Show InChI InChI=1S/C35H44N6O3S/c42-33(39-18-12-27(13-19-39)38-16-6-1-7-17-38)31(22-26-24-45-32-11-5-3-9-29(26)32)37-34(43)40-20-14-28(15-21-40)41-23-25-8-2-4-10-30(25)36-35(41)44/h2-5,8-11,24,27-28,31H,1,6-7,12-23H2,(H,36,44)(H,37,43)/t31-/m1/s1 | PDB
UniProtKB/SwissProt
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| n/a | n/a | 3 | 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 cells |
Bioorg Med Chem Lett 22: 4719-22 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.118
BindingDB Entry DOI: 10.7270/Q2NV9K9M |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387514
(CHEMBL2059881)Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)C1CCNCC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O |r| Show InChI InChI=1S/C34H42N6O3S/c41-32(38-17-11-24(12-18-38)23-9-15-35-16-10-23)29(21-25-22-44-31-8-4-1-5-27(25)31)37-33(42)39-19-13-26(14-20-39)40-30-7-3-2-6-28(30)36-34(40)43/h1-8,22-24,26,29,35H,9-21H2,(H,36,43)(H,37,42)/t29-/m1/s1 | PDB
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| n/a | n/a | 4 | 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 cells |
Bioorg Med Chem Lett 22: 4719-22 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.118
BindingDB Entry DOI: 10.7270/Q2NV9K9M |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387525
(CHEMBL2059906)Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC2(CC1)NC(=O)Nc1ccccc21 |r| Show InChI InChI=1S/C34H42N6O3S/c41-31(39-18-12-25(13-19-39)38-16-6-1-7-17-38)29(22-24-23-44-30-11-5-2-8-26(24)30)36-33(43)40-20-14-34(15-21-40)27-9-3-4-10-28(27)35-32(42)37-34/h2-5,8-11,23,25,29H,1,6-7,12-22H2,(H,36,43)(H2,35,37,42)/t29-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| n/a | n/a | 5 | 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 cells |
Bioorg Med Chem Lett 22: 4719-22 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.118
BindingDB Entry DOI: 10.7270/Q2NV9K9M |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387513
(CHEMBL2059880)Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O |r| Show InChI InChI=1S/C34H42N6O3S/c41-32(38-18-12-25(13-19-38)37-16-6-1-7-17-37)29(22-24-23-44-31-11-5-2-8-27(24)31)36-33(42)39-20-14-26(15-21-39)40-30-10-4-3-9-28(30)35-34(40)43/h2-5,8-11,23,25-26,29H,1,6-7,12-22H2,(H,35,43)(H,36,42)/t29-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
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| n/a | n/a | 9 | 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 cells |
Bioorg Med Chem Lett 22: 4719-22 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.118
BindingDB Entry DOI: 10.7270/Q2NV9K9M |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387524
(CHEMBL2059905)Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC2(CC1)OC(=O)Nc1ccccc21 |r| Show InChI InChI=1S/C34H41N5O4S/c40-31(38-18-12-25(13-19-38)37-16-6-1-7-17-37)29(22-24-23-44-30-11-5-2-8-26(24)30)35-32(41)39-20-14-34(15-21-39)27-9-3-4-10-28(27)36-33(42)43-34/h2-5,8-11,23,25,29H,1,6-7,12-22H2,(H,35,41)(H,36,42)/t29-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 20 | 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 cells |
Bioorg Med Chem Lett 22: 4719-22 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.118
BindingDB Entry DOI: 10.7270/Q2NV9K9M |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387520
(CHEMBL2059900)Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC2(CC1)N=C(NC2=O)c1ccccc1 |r,c:39| Show InChI InChI=1S/C35H42N6O3S/c42-32(40-19-13-27(14-20-40)39-17-7-2-8-18-39)29(23-26-24-45-30-12-6-5-11-28(26)30)36-34(44)41-21-15-35(16-22-41)33(43)37-31(38-35)25-9-3-1-4-10-25/h1,3-6,9-12,24,27,29H,2,7-8,13-23H2,(H,36,44)(H,37,38,43)/t29-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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UniChem
Similars
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| n/a | n/a | 20 | 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 cells |
Bioorg Med Chem Lett 22: 4719-22 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.118
BindingDB Entry DOI: 10.7270/Q2NV9K9M |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387516
(CHEMBL2059896)Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC2(CC1)CC(=O)Nc1ccccc21 |r| Show InChI InChI=1S/C35H43N5O3S/c41-32-23-35(28-9-3-4-10-29(28)36-32)14-20-40(21-15-35)34(43)37-30(22-25-24-44-31-11-5-2-8-27(25)31)33(42)39-18-12-26(13-19-39)38-16-6-1-7-17-38/h2-5,8-11,24,26,30H,1,6-7,12-23H2,(H,36,41)(H,37,43)/t30-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 23 | 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 cells |
Bioorg Med Chem Lett 22: 4719-22 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.118
BindingDB Entry DOI: 10.7270/Q2NV9K9M |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387517
(CHEMBL2059897)Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC2(CC1)NC(=O)Cc1ccccc21 |r| Show InChI InChI=1S/C35H43N5O3S/c41-32-23-25-8-2-4-10-29(25)35(37-32)14-20-40(21-15-35)34(43)36-30(22-26-24-44-31-11-5-3-9-28(26)31)33(42)39-18-12-27(13-19-39)38-16-6-1-7-17-38/h2-5,8-11,24,27,30H,1,6-7,12-23H2,(H,36,43)(H,37,41)/t30-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 29 | 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 cells |
Bioorg Med Chem Lett 22: 4719-22 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.118
BindingDB Entry DOI: 10.7270/Q2NV9K9M |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50387525
(CHEMBL2059906)Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC2(CC1)NC(=O)Nc1ccccc21 |r| Show InChI InChI=1S/C34H42N6O3S/c41-31(39-18-12-25(13-19-39)38-16-6-1-7-17-38)29(22-24-23-44-30-11-5-2-8-26(24)30)36-33(43)40-20-14-34(15-21-40)27-9-3-4-10-28(27)35-32(42)37-34/h2-5,8-11,23,25,29H,1,6-7,12-22H2,(H,36,43)(H2,35,37,42)/t29-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
Bioorg Med Chem Lett 22: 4719-22 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.118
BindingDB Entry DOI: 10.7270/Q2NV9K9M |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387518
(CHEMBL2059898)Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC2(CC1)CNC(=O)c1ccccc21 |r| Show InChI InChI=1S/C35H43N5O3S/c41-32-28-9-2-4-10-29(28)35(24-36-32)14-20-40(21-15-35)34(43)37-30(22-25-23-44-31-11-5-3-8-27(25)31)33(42)39-18-12-26(13-19-39)38-16-6-1-7-17-38/h2-5,8-11,23,26,30H,1,6-7,12-22,24H2,(H,36,41)(H,37,43)/t30-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 150 | 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 cells |
Bioorg Med Chem Lett 22: 4719-22 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.118
BindingDB Entry DOI: 10.7270/Q2NV9K9M |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387515
(CHEMBL2059895)Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC2(CC1)C(=O)Nc1ccccc21 |r| Show InChI InChI=1S/C34H41N5O3S/c40-31(38-18-12-25(13-19-38)37-16-6-1-7-17-37)29(22-24-23-43-30-11-5-2-8-26(24)30)36-33(42)39-20-14-34(15-21-39)27-9-3-4-10-28(27)35-32(34)41/h2-5,8-11,23,25,29H,1,6-7,12-22H2,(H,35,41)(H,36,42)/t29-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 170 | 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 cells |
Bioorg Med Chem Lett 22: 4719-22 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.118
BindingDB Entry DOI: 10.7270/Q2NV9K9M |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387523
(CHEMBL2059904)Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC2(CC1)N=C(NC2=O)c1cccnc1 |r,c:39| Show InChI InChI=1S/C34H41N7O3S/c42-31(40-17-10-26(11-18-40)39-15-4-1-5-16-39)28(21-25-23-45-29-9-3-2-8-27(25)29)36-33(44)41-19-12-34(13-20-41)32(43)37-30(38-34)24-7-6-14-35-22-24/h2-3,6-9,14,22-23,26,28H,1,4-5,10-13,15-21H2,(H,36,44)(H,37,38,43)/t28-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
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UniChem
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PubMed
| n/a | n/a | 210 | 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 cells |
Bioorg Med Chem Lett 22: 4719-22 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.118
BindingDB Entry DOI: 10.7270/Q2NV9K9M |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387521
(CHEMBL2059901)Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC2(CC1)N(CNC2=O)c1ccccc1 |r| Show InChI InChI=1S/C35H44N6O3S/c42-32(39-19-13-27(14-20-39)38-17-7-2-8-18-38)30(23-26-24-45-31-12-6-5-11-29(26)31)37-34(44)40-21-15-35(16-22-40)33(43)36-25-41(35)28-9-3-1-4-10-28/h1,3-6,9-12,24,27,30H,2,7-8,13-23,25H2,(H,36,43)(H,37,44)/t30-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 330 | 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 cells |
Bioorg Med Chem Lett 22: 4719-22 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.118
BindingDB Entry DOI: 10.7270/Q2NV9K9M |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387519
(CHEMBL2059899)Show SMILES CN1c2ccccc2C(=O)NC11CCN(CC1)C(=O)N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1 |r| Show InChI InChI=1S/C35H44N6O3S/c1-38-30-11-5-3-10-28(30)32(42)37-35(38)15-21-41(22-16-35)34(44)36-29(23-25-24-45-31-12-6-4-9-27(25)31)33(43)40-19-13-26(14-20-40)39-17-7-2-8-18-39/h3-6,9-12,24,26,29H,2,7-8,13-23H2,1H3,(H,36,44)(H,37,42)/t29-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 860 | 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 cells |
Bioorg Med Chem Lett 22: 4719-22 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.118
BindingDB Entry DOI: 10.7270/Q2NV9K9M |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387526
(CHEMBL2059903)Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC2(CC1)N=C(NC2=O)c1ccncc1 |r,c:39| Show InChI InChI=1S/C34H41N7O3S/c42-31(40-18-10-26(11-19-40)39-16-4-1-5-17-39)28(22-25-23-45-29-7-3-2-6-27(25)29)36-33(44)41-20-12-34(13-21-41)32(43)37-30(38-34)24-8-14-35-15-9-24/h2-3,6-9,14-15,23,26,28H,1,4-5,10-13,16-22H2,(H,36,44)(H,37,38,43)/t28-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.40E+3 | 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 cells |
Bioorg Med Chem Lett 22: 4719-22 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.118
BindingDB Entry DOI: 10.7270/Q2NV9K9M |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387522
(CHEMBL2059902)Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC2(CC1)N=C(NC2=O)C1CCCCC1 |r,c:39| Show InChI InChI=1S/C35H48N6O3S/c42-32(40-19-13-27(14-20-40)39-17-7-2-8-18-39)29(23-26-24-45-30-12-6-5-11-28(26)30)36-34(44)41-21-15-35(16-22-41)33(43)37-31(38-35)25-9-3-1-4-10-25/h5-6,11-12,24-25,27,29H,1-4,7-10,13-23H2,(H,36,44)(H,37,38,43)/t29-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8.50E+3 | 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 cells |
Bioorg Med Chem Lett 22: 4719-22 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.118
BindingDB Entry DOI: 10.7270/Q2NV9K9M |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50387525
(CHEMBL2059906)Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC2(CC1)NC(=O)Nc1ccccc21 |r| Show InChI InChI=1S/C34H42N6O3S/c41-31(39-18-12-25(13-19-39)38-16-6-1-7-17-38)29(22-24-23-44-30-11-5-2-8-26(24)30)36-33(43)40-20-14-34(15-21-40)27-9-3-4-10-28(27)35-32(42)37-34/h2-5,8-11,23,25,29H,1,6-7,12-22H2,(H,36,43)(H2,35,37,42)/t29-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Inhibition of recombinant CYP1A2 |
Bioorg Med Chem Lett 22: 4719-22 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.118
BindingDB Entry DOI: 10.7270/Q2NV9K9M |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50387525
(CHEMBL2059906)Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC2(CC1)NC(=O)Nc1ccccc21 |r| Show InChI InChI=1S/C34H42N6O3S/c41-31(39-18-12-25(13-19-39)38-16-6-1-7-17-38)29(22-24-23-44-30-11-5-2-8-26(24)30)36-33(43)40-20-14-34(15-21-40)27-9-3-4-10-28(27)35-32(42)37-34/h2-5,8-11,23,25,29H,1,6-7,12-22H2,(H,36,43)(H2,35,37,42)/t29-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Inhibition of recombinant CYP2C19 |
Bioorg Med Chem Lett 22: 4719-22 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.118
BindingDB Entry DOI: 10.7270/Q2NV9K9M |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50387525
(CHEMBL2059906)Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC2(CC1)NC(=O)Nc1ccccc21 |r| Show InChI InChI=1S/C34H42N6O3S/c41-31(39-18-12-25(13-19-39)38-16-6-1-7-17-38)29(22-24-23-44-30-11-5-2-8-26(24)30)36-33(43)40-20-14-34(15-21-40)27-9-3-4-10-28(27)35-32(42)37-34/h2-5,8-11,23,25,29H,1,6-7,12-22H2,(H,36,43)(H2,35,37,42)/t29-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Inhibition of recombinant CYP2C9 |
Bioorg Med Chem Lett 22: 4719-22 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.118
BindingDB Entry DOI: 10.7270/Q2NV9K9M |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387518
(CHEMBL2059898)Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC2(CC1)CNC(=O)c1ccccc21 |r| Show InChI InChI=1S/C35H43N5O3S/c41-32-28-9-2-4-10-29(28)35(24-36-32)14-20-40(21-15-35)34(43)37-30(22-25-23-44-31-11-5-3-8-27(25)31)33(42)39-18-12-26(13-19-39)38-16-6-1-7-17-38/h2-5,8-11,23,26,30H,1,6-7,12-22,24H2,(H,36,41)(H,37,43)/t30-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 130 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated formation of cyclic AMP |
Bioorg Med Chem Lett 22: 4719-22 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.118
BindingDB Entry DOI: 10.7270/Q2NV9K9M |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387520
(CHEMBL2059900)Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC2(CC1)N=C(NC2=O)c1ccccc1 |r,c:39| Show InChI InChI=1S/C35H42N6O3S/c42-32(40-19-13-27(14-20-40)39-17-7-2-8-18-39)29(23-26-24-45-30-12-6-5-11-28(26)30)36-34(44)41-21-15-35(16-22-41)33(43)37-31(38-35)25-9-3-1-4-10-25/h1,3-6,9-12,24,27,29H,2,7-8,13-23H2,(H,36,44)(H,37,38,43)/t29-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 13 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated formation of cyclic AMP |
Bioorg Med Chem Lett 22: 4719-22 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.118
BindingDB Entry DOI: 10.7270/Q2NV9K9M |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387516
(CHEMBL2059896)Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC2(CC1)CC(=O)Nc1ccccc21 |r| Show InChI InChI=1S/C35H43N5O3S/c41-32-23-35(28-9-3-4-10-29(28)36-32)14-20-40(21-15-35)34(43)37-30(22-25-24-44-31-11-5-2-8-27(25)31)33(42)39-18-12-26(13-19-39)38-16-6-1-7-17-38/h2-5,8-11,24,26,30H,1,6-7,12-23H2,(H,36,41)(H,37,43)/t30-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 12 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated formation of cyclic AMP |
Bioorg Med Chem Lett 22: 4719-22 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.118
BindingDB Entry DOI: 10.7270/Q2NV9K9M |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387517
(CHEMBL2059897)Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC2(CC1)NC(=O)Cc1ccccc21 |r| Show InChI InChI=1S/C35H43N5O3S/c41-32-23-25-8-2-4-10-29(25)35(37-32)14-20-40(21-15-35)34(43)36-30(22-26-24-44-31-11-5-3-9-28(26)31)33(42)39-18-12-27(13-19-39)38-16-6-1-7-17-38/h2-5,8-11,24,27,30H,1,6-7,12-23H2,(H,36,43)(H,37,41)/t30-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 15 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated formation of cyclic AMP |
Bioorg Med Chem Lett 22: 4719-22 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.118
BindingDB Entry DOI: 10.7270/Q2NV9K9M |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387525
(CHEMBL2059906)Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC2(CC1)NC(=O)Nc1ccccc21 |r| Show InChI InChI=1S/C34H42N6O3S/c41-31(39-18-12-25(13-19-39)38-16-6-1-7-17-38)29(22-24-23-44-30-11-5-2-8-26(24)30)36-33(43)40-20-14-34(15-21-40)27-9-3-4-10-28(27)35-32(42)37-34/h2-5,8-11,23,25,29H,1,6-7,12-22H2,(H,36,43)(H2,35,37,42)/t29-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 3 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated formation of cyclic AMP |
Bioorg Med Chem Lett 22: 4719-22 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.118
BindingDB Entry DOI: 10.7270/Q2NV9K9M |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387524
(CHEMBL2059905)Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC2(CC1)OC(=O)Nc1ccccc21 |r| Show InChI InChI=1S/C34H41N5O4S/c40-31(38-18-12-25(13-19-38)37-16-6-1-7-17-37)29(22-24-23-44-30-11-5-2-8-26(24)30)35-32(41)39-20-14-34(15-21-39)27-9-3-4-10-28(27)36-33(42)43-34/h2-5,8-11,23,25,29H,1,6-7,12-22H2,(H,35,41)(H,36,42)/t29-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 31 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated formation of cyclic AMP |
Bioorg Med Chem Lett 22: 4719-22 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.118
BindingDB Entry DOI: 10.7270/Q2NV9K9M |
More data for this
Ligand-Target Pair | |
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