Found 22002 hits with Last Name = 'du' and Initial = 'm' 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 |
|---|
Neurotensin receptor type 2
(Homo sapiens (Human)) | BDBM50553771
(CHEMBL4776986)Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c(C)cc(O)cc1C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)C[C@H](CCCNC(N)=N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(C)(C)C)C(O)=O |r| | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.00300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [125I]-neurotensin from human recombinant NTS2 stably expressed in human 1321N1 cell membranes incubated for 60 mins by gamma counter... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01376
BindingDB Entry DOI: 10.7270/Q2H41W2P |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1
(Homo sapiens (Human)) | BDBM50541408
(CHEMBL4643140)Show SMILES Cc1cc(Oc2c(C)cc(cc2F)C(=O)N[C@H]2C[C@]3(CC[C@@H](N3C2=O)C(C)(C)C#N)c2ccc(F)cc2C)c(=O)[nH]n1 |r| Show InChI InChI=1S/C31H31F2N5O4/c1-16-11-20(32)6-7-21(16)31-9-8-25(30(4,5)15-34)38(31)29(41)23(14-31)35-27(39)19-10-17(2)26(22(33)13-19)42-24-12-18(3)36-37-28(24)40/h6-7,10-13,23,25H,8-9,14H2,1-5H3,(H,35,39)(H,37,40)/t23-,25+,31+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.00400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biohaven Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human CLR/RAMP1 |
J Med Chem 63: 6600-6623 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01810
BindingDB Entry DOI: 10.7270/Q2GF0Z1G |
More data for this
Ligand-Target Pair | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50475328
(CHEMBL414782)Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(F)cc1)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7](-[#7])-[#7])-[#6](=O)-[#7]-[#7] Show InChI InChI=1S/C82H140FN35O21/c1-43(104-62(123)41-103-79(139)65(45(3)120)116-76(136)57(37-47-24-26-48(83)27-25-47)106-63(124)40-101-61(122)39-102-68(128)49(87)36-46-16-5-4-6-17-46)66(126)107-53(21-13-33-98-80(89)90)70(130)111-52(20-9-12-32-86)74(134)115-59(42-119)77(137)105-44(2)67(127)108-54(22-14-34-99-81(91)92)71(131)109-50(18-7-10-30-84)69(129)112-55(23-15-35-100-82(93)94)72(132)110-51(19-8-11-31-85)73(133)114-58(38-60(88)121)75(135)113-56(78(138)117-95)28-29-64(125)118(96)97/h4-6,16-17,24-27,43-45,49-59,65,119-120H,7-15,18-23,28-42,84-87,95-97H2,1-3H3,(H2,88,121)(H,101,122)(H,102,128)(H,103,139)(H,104,123)(H,105,137)(H,106,124)(H,107,126)(H,108,127)(H,109,131)(H,110,132)(H,111,130)(H,112,129)(H,113,135)(H,114,133)(H,115,134)(H,116,136)(H,117,138)(H4,89,90,98)(H4,91,92,99)(H4,93,94,100)/t43-,44-,45+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,65-/m0/s1 | PDB
Reactome pathway
KEGG
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B.MOAD
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GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.00500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Ferrara
Curated by ChEMBL
| Assay Description
Receptor binding affinity for recombinant human N/OFQ peptide receptor (NOP) expressed in chinese hamster ovary cells |
J Med Chem 48: 1421-7 (2005)
Article DOI: 10.1021/jm040106v
BindingDB Entry DOI: 10.7270/Q2J38WBW |
More data for this
Ligand-Target Pair | |
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
UniProtKB/SwissProt
antibodypedia
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AffyNet
| 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 | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50170654
((+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)...)Show SMILES CC(CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C |r| Show InChI InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ | PDB
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UniChem
Patents
| Article
PubMed
| 0.00500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Virginia Commonwealth University
Curated by ChEMBL
| Assay Description
Displacement of (+)-[3H]-pentazocine from sigma 1 receptor in guinea pig whole brain microsomes |
Bioorg Med Chem Lett 27: 2912-2919 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.088
BindingDB Entry DOI: 10.7270/Q2154KF1 |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM50537072
(CHEMBL440072)Show SMILES C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N Show InChI InChI=1S/C63H88N16O16S2/c1-34(66)53(84)69-30-51(83)70-48-32-96-97-33-49(63(94)95)78-60(91)47(31-80)77-62(93)52(35(2)81)79-55(86)42(22-12-14-24-65)71-58(89)45(27-38-29-68-40-20-10-9-19-39(38)40)75-57(88)44(26-37-17-7-4-8-18-37)73-56(87)43(25-36-15-5-3-6-16-36)74-59(90)46(28-50(67)82)76-54(85)41(72-61(48)92)21-11-13-23-64/h3-10,15-20,29,34-35,41-49,52,68,80-81H,11-14,21-28,30-33,64-66H2,1-2H3,(H2,67,82)(H,69,84)(H,70,83)(H,71,89)(H,72,92)(H,73,87)(H,74,90)(H,75,88)(H,76,85)(H,77,93)(H,78,91)(H,79,86)(H,94,95)/t34-,35+,41+,42-,43+,44-,45+,46-,47-,48+,49-,52+/m0/s1 | PDB
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AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| 0.00500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Tarveda Therapeutics
Curated by ChEMBL
| Assay Description
Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell membranes after 240 mins |
J Med Chem 62: 2708-2719 (2019)
Article DOI: 10.1021/acs.jmedchem.8b02036
BindingDB Entry DOI: 10.7270/Q2NK3JJ9 |
More data for this
Ligand-Target Pair | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50475327
(CHEMBL410653)Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7](-[#7])-[#7])-[#6](=O)-[#7]-[#7] Show InChI InChI=1S/C82H141N35O21/c1-44(103-62(122)42-102-79(138)65(46(3)119)115-76(135)57(38-48-21-8-5-9-22-48)105-63(123)41-100-61(121)40-101-68(127)49(86)37-47-19-6-4-7-20-47)66(125)106-53(26-16-34-97-80(88)89)70(129)110-52(25-12-15-33-85)74(133)114-59(43-118)77(136)104-45(2)67(126)107-54(27-17-35-98-81(90)91)71(130)108-50(23-10-13-31-83)69(128)111-55(28-18-36-99-82(92)93)72(131)109-51(24-11-14-32-84)73(132)113-58(39-60(87)120)75(134)112-56(78(137)116-94)29-30-64(124)117(95)96/h4-9,19-22,44-46,49-59,65,118-119H,10-18,23-43,83-86,94-96H2,1-3H3,(H2,87,120)(H,100,121)(H,101,127)(H,102,138)(H,103,122)(H,104,136)(H,105,123)(H,106,125)(H,107,126)(H,108,130)(H,109,131)(H,110,129)(H,111,128)(H,112,134)(H,113,132)(H,114,133)(H,115,135)(H,116,137)(H4,88,89,97)(H4,90,91,98)(H4,92,93,99)/t44-,45-,46+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,65-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.00700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Ferrara
Curated by ChEMBL
| Assay Description
Receptor binding affinity for recombinant human N/OFQ peptide receptor (NOP) expressed in chinese hamster ovary cells |
J Med Chem 48: 1421-7 (2005)
Article DOI: 10.1021/jm040106v
BindingDB Entry DOI: 10.7270/Q2J38WBW |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1
(Homo sapiens (Human)) | BDBM50541406
(CHEMBL4649325)Show SMILES C[C@H](c1ccc(nc1)C(=O)NCc1cc(C)nc(c1)C1CCC1)[C@@]1(C)C(=O)Nc2ncccc12 |r| Show InChI InChI=1S/C27H29N5O2/c1-16-12-18(13-23(31-16)19-6-4-7-19)14-30-25(33)22-10-9-20(15-29-22)17(2)27(3)21-8-5-11-28-24(21)32-26(27)34/h5,8-13,15,17,19H,4,6-7,14H2,1-3H3,(H,30,33)(H,28,32,34)/t17-,27-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.00700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biohaven Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human CLR/RAMP1 |
J Med Chem 63: 6600-6623 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01810
BindingDB Entry DOI: 10.7270/Q2GF0Z1G |
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
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| 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 | |
Melatonin receptor type 1A
(Homo sapiens (Human)) | BDBM29611
(2-Iodomelatonin | CHEMBL289233 | Melatonin,2-Iodo)Show InChI InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17) | PDB
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| PDB
PubMed
| 0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Wellcome Research and Development, Ltd.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 285: 1239-45 (1998)
BindingDB Entry DOI: 10.7270/Q2PK0DPM |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
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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Article
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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
UniProtKB/SwissProt
antibodypedia
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 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)) | 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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TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CGRP from CGRP receptor in human SK-N-MC cells |
ACS Med Chem Lett 3: 337-341 (2012)
Article DOI: 10.1021/ml300021s
BindingDB Entry DOI: 10.7270/Q26D5V2R |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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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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 | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50170654
((+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)...)Show SMILES CC(CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C |r| Show InChI InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ | PDB
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Virginia Commonwealth University
Curated by ChEMBL
| Assay Description
Displacement of (+)-[3H]-pentazocine from sigma 1 receptor in guinea pig liver microsomes |
Bioorg Med Chem Lett 27: 2912-2919 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.088
BindingDB Entry DOI: 10.7270/Q2154KF1 |
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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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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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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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)) | 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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Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting |
Bioorg Med Chem Lett 22: 2917-21 (2012)
Article DOI: 10.1016/j.bmcl.2012.02.065
BindingDB Entry DOI: 10.7270/Q2FQ9XN0 |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM50537063
(CHEMBL4590517)Show SMILES [H][C@@]12O[C@]1(C)[C@H](CC(=O)N(C)c1cc(C\C(C)=C\C=C\[C@@H](OC)[C@@]3(O)C[C@]([H])(OC(=O)N3)[C@H]2C)cc(OC)c1Cl)OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N1)C(O)=O |r,t:17,19| Show InChI InChI=1S/C83H108ClN13O21S4/c1-44-18-17-24-65(115-9)83(113)39-64(116-81(112)95-83)45(2)71-82(5,118-71)66(38-68(101)97(7)62-35-50(32-44)36-63(114-8)69(62)84)117-80(111)46(3)96(6)67(100)29-31-119-120-43-61(79(109)110)93-77(107)60-42-122-121-41-59(91-72(102)54(86)33-48-19-11-10-12-20-48)76(106)89-57(34-49-25-27-52(99)28-26-49)74(104)90-58(37-51-40-87-55-22-14-13-21-53(51)55)75(105)88-56(23-15-16-30-85)73(103)94-70(47(4)98)78(108)92-60/h10-14,17-22,24-28,35-36,40,45-47,54,56-61,64-66,70-71,87,98-99,113H,15-16,23,29-34,37-39,41-43,85-86H2,1-9H3,(H,88,105)(H,89,106)(H,90,104)(H,91,102)(H,92,108)(H,93,107)(H,94,103)(H,95,112)(H,109,110)/b24-17+,44-18+/t45-,46+,47-,54-,56+,57+,58-,59+,60+,61+,64+,65-,66+,70+,71+,82-,83+/m1/s1 | PDB
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Tarveda Therapeutics
Curated by ChEMBL
| Assay Description
Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell membranes after 240 mins |
J Med Chem 62: 2708-2719 (2019)
Article DOI: 10.1021/acs.jmedchem.8b02036
BindingDB Entry DOI: 10.7270/Q2NK3JJ9 |
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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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)) | 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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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 | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM50537069
(CHEMBL4584764)Show SMILES [H][C@@]12O[C@]1(C)[C@H](CC(=O)N(C)c1cc(C\C(C)=C\C=C\[C@@H](OC)[C@@]3(O)C[C@]([H])(OC(=O)N3)[C@H]2C)cc(OC)c1Cl)OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N1)C(N)=O |r,t:17,19| Show InChI InChI=1S/C85H113ClN14O20S4/c1-45-20-19-26-65(117-11)85(115)41-64(118-82(114)98-85)46(2)72-84(7,120-72)66(40-68(104)100(9)62-37-51(34-45)38-63(116-10)69(62)86)119-81(113)47(3)99(8)67(103)31-33-121-124-83(5,6)71(73(89)105)97-79(111)61-44-123-122-43-60(94-74(106)55(88)35-49-21-13-12-14-22-49)78(110)92-58(36-50-27-29-53(102)30-28-50)76(108)93-59(39-52-42-90-56-24-16-15-23-54(52)56)77(109)91-57(25-17-18-32-87)75(107)96-70(48(4)101)80(112)95-61/h12-16,19-24,26-30,37-38,42,46-48,55,57-61,64-66,70-72,90,101-102,115H,17-18,25,31-36,39-41,43-44,87-88H2,1-11H3,(H2,89,105)(H,91,109)(H,92,110)(H,93,108)(H,94,106)(H,95,112)(H,96,107)(H,97,111)(H,98,114)/b26-19+,45-20+/t46-,47+,48-,55-,57+,58+,59-,60+,61+,64+,65-,66+,70+,71-,72+,84-,85+/m1/s1 | PDB
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Tarveda Therapeutics
Curated by ChEMBL
| Assay Description
Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell membranes after 240 mins |
J Med Chem 62: 2708-2719 (2019)
Article DOI: 10.1021/acs.jmedchem.8b02036
BindingDB Entry DOI: 10.7270/Q2NK3JJ9 |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM50537066
(CHEMBL4541310)Show SMILES [H][C@@]12O[C@]1(C)[C@H](CC(=O)N(C)c1cc(C\C(C)=C\C=C\[C@@H](OC)[C@@]3(O)C[C@]([H])(OC(=O)N3)[C@H]2C)cc(OC)c1Cl)OC(=O)[C@H](C)N(C)C(=O)CCSSCCCN[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O |r,t:17,19| Show InChI InChI=1S/C87H116ClN13O22S4/c1-47-20-18-26-68(120-10)87(118)43-67(121-85(117)99-87)48(2)75-86(6,123-75)69(42-71(106)101(8)65-39-54(36-47)40-66(119-9)72(65)88)122-84(116)49(3)100(7)70(105)31-35-125-124-34-19-33-90-60(37-52-21-12-11-13-22-52)77(108)95-63-45-126-127-46-64(81(112)98-74(51(5)103)83(114)115)96-82(113)73(50(4)102)97-76(107)59(25-16-17-32-89)92-79(110)62(41-55-44-91-58-24-15-14-23-57(55)58)94-78(109)61(93-80(63)111)38-53-27-29-56(104)30-28-53/h11-15,18,20-24,26-30,39-40,44,48-51,59-64,67-69,73-75,90-91,102-104,118H,16-17,19,25,31-38,41-43,45-46,89H2,1-10H3,(H,92,110)(H,93,111)(H,94,109)(H,95,108)(H,96,113)(H,97,107)(H,98,112)(H,99,117)(H,114,115)/b26-18+,47-20+/t48-,49+,50-,51-,59+,60-,61+,62-,63+,64+,67+,68-,69+,73+,74+,75+,86-,87+/m1/s1 | PDB
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Tarveda Therapeutics
Curated by ChEMBL
| Assay Description
Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell membranes after 240 mins |
J Med Chem 62: 2708-2719 (2019)
Article DOI: 10.1021/acs.jmedchem.8b02036
BindingDB Entry DOI: 10.7270/Q2NK3JJ9 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1
(Homo sapiens (Human)) | BDBM362044
(US10272077, Example 4 | US9833448, Example 4)Show SMILES C[C@@H]1[C@@H](C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)N1CC(F)(F)F)c1c(F)ccc(F)c1F |r| Show InChI InChI=1S/C29H23F6N5O3/c1-13-16(22-18(30)4-5-19(31)23(22)32)8-20(26(42)40(13)12-29(33,34)35)38-25(41)15-7-14-9-28(10-21(14)37-11-15)17-3-2-6-36-24(17)39-27(28)43/h2-7,11,13,16,20H,8-10,12H2,1H3,(H,38,41)(H,36,39,43)/t13-,16-,20+,28+/m1/s1 | PDB
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Biohaven Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human CLR/RAMP1 |
J Med Chem 63: 6600-6623 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01810
BindingDB Entry DOI: 10.7270/Q2GF0Z1G |
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)) | 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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| 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 | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM50537077
(CHEMBL4550617)Show SMILES [H][C@@]12O[C@]1(C)[C@H](CC(=O)N(C)c1cc(C\C(C)=C\C=C\[C@@H](OC)[C@@]3(O)C[C@]([H])(OC(=O)N3)[C@H]2C)cc(OC)c1Cl)OC(=O)[C@H](C)N(C)C(=O)CCSSCCOc1ccc(C[C@@H](N)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)cc1 |r,t:17,19| Show InChI InChI=1S/C86H114ClN13O23S4/c1-45-16-15-20-67(119-10)86(117)41-66(121-84(116)98-86)46(2)74-85(6,123-74)68(40-70(105)100(8)64-37-52(34-45)38-65(118-9)71(64)87)122-83(115)47(3)99(7)69(104)29-32-124-125-33-31-120-55-27-23-50(24-28-55)35-57(89)75(106)94-62-43-126-127-44-63(80(111)97-73(49(5)102)82(113)114)95-81(112)72(48(4)101)96-76(107)59(19-13-14-30-88)91-78(109)61(39-53-42-90-58-18-12-11-17-56(53)58)93-77(108)60(92-79(62)110)36-51-21-25-54(103)26-22-51/h11-12,15-18,20-28,37-38,42,46-49,57,59-63,66-68,72-74,90,101-103,117H,13-14,19,29-36,39-41,43-44,88-89H2,1-10H3,(H,91,109)(H,92,110)(H,93,108)(H,94,106)(H,95,112)(H,96,107)(H,97,111)(H,98,116)(H,113,114)/b20-15+,45-16+/t46-,47+,48-,49-,57-,59+,60+,61-,62+,63+,66+,67-,68+,72+,73+,74+,85-,86+/m1/s1 | PDB
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Tarveda Therapeutics
Curated by ChEMBL
| Assay Description
Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell membranes after 240 mins |
J Med Chem 62: 2708-2719 (2019)
Article DOI: 10.1021/acs.jmedchem.8b02036
BindingDB Entry DOI: 10.7270/Q2NK3JJ9 |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM50537076
(CHEMBL4564727)Show SMILES [H][C@@]12O[C@]1(C)[C@H](CC(=O)N(C)c1cc(C\C(C)=C\C=C\[C@@H](OC)[C@@]3(O)C[C@]([H])(OC(=O)N3)[C@H]2C)cc(OC)c1Cl)OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N1 |r,t:17,19| Show InChI InChI=1S/C83H110ClN13O20S4/c1-45-18-17-24-66(114-9)83(112)39-65(115-81(111)95-83)46(2)72-82(5,117-72)67(38-69(102)97(7)63-35-51(32-45)36-64(113-8)70(63)84)116-80(110)47(3)96(6)68(101)29-31-118-119-42-53(41-98)88-77(107)61-43-120-121-44-62(92-73(103)56(86)33-49-19-11-10-12-20-49)78(108)90-59(34-50-25-27-54(100)28-26-50)75(105)91-60(37-52-40-87-57-22-14-13-21-55(52)57)76(106)89-58(23-15-16-30-85)74(104)94-71(48(4)99)79(109)93-61/h10-14,17-22,24-28,35-36,40,46-48,53,56,58-62,65-67,71-72,87,98-100,112H,15-16,23,29-34,37-39,41-44,85-86H2,1-9H3,(H,88,107)(H,89,106)(H,90,108)(H,91,105)(H,92,103)(H,93,109)(H,94,104)(H,95,111)/b24-17+,45-18+/t46-,47+,48-,53-,56-,58+,59+,60-,61+,62+,65+,66-,67+,71+,72+,82-,83+/m1/s1 | PDB
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| 0.0180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Tarveda Therapeutics
Curated by ChEMBL
| Assay Description
Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell membranes after 240 mins |
J Med Chem 62: 2708-2719 (2019)
Article DOI: 10.1021/acs.jmedchem.8b02036
BindingDB Entry DOI: 10.7270/Q2NK3JJ9 |
More data for this
Ligand-Target Pair | |
Dimer of Gag-Pol polyprotein [482-580,I502K,I528M,T553A]
(Human immunodeficiency virus type 1) | BDBM578
((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 |r| Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1 | PDB
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PubMed
| 0.0190 | -63.7 | n/a | n/a | n/a | n/a | n/a | 4.7 | 37 |
Johnson & Johnson Pharmaceutical
| Assay Description
The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe... |
Biochemistry 45: 5468-77 (2006)
Article DOI: 10.1021/bi051886s
BindingDB Entry DOI: 10.7270/Q2QF8R33 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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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| 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 | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50475330
(CHEMBL442297)Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(F)cc1)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6]-[#6@@H](-[#7])-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7](-[#7])-[#7])-[#6](=O)-[#7]-[#7] Show InChI InChI=1S/C82H142FN35O20/c1-44(104-63(123)42-103-79(138)66(46(3)120)116-76(135)58(37-48-24-26-49(83)27-25-48)106-64(124)41-102-62(122)40-98-39-50(87)36-47-16-5-4-6-17-47)67(126)107-54(21-13-33-99-80(89)90)70(129)111-53(20-9-12-32-86)74(133)115-60(43-119)77(136)105-45(2)68(127)108-55(22-14-34-100-81(91)92)71(130)109-51(18-7-10-30-84)69(128)112-56(23-15-35-101-82(93)94)72(131)110-52(19-8-11-31-85)73(132)114-59(38-61(88)121)75(134)113-57(78(137)117-95)28-29-65(125)118(96)97/h4-6,16-17,24-27,44-46,50-60,66,98,119-120H,7-15,18-23,28-43,84-87,95-97H2,1-3H3,(H2,88,121)(H,102,122)(H,103,138)(H,104,123)(H,105,136)(H,106,124)(H,107,126)(H,108,127)(H,109,130)(H,110,131)(H,111,129)(H,112,128)(H,113,134)(H,114,132)(H,115,133)(H,116,135)(H,117,137)(H4,89,90,99)(H4,91,92,100)(H4,93,94,101)/t44-,45-,46+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,66-/m0/s1 | PDB
Reactome pathway
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| 0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Ferrara
Curated by ChEMBL
| Assay Description
Receptor binding affinity for recombinant human N/OFQ peptide receptor (NOP) expressed in chinese hamster ovary cells |
J Med Chem 48: 1421-7 (2005)
Article DOI: 10.1021/jm040106v
BindingDB Entry DOI: 10.7270/Q2J38WBW |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1
(Homo sapiens (Human)) | BDBM50541407
(CHEMBL4638635)Show SMILES Cc1cccc(c1)[C@H]1CC[C@H](N1C(=O)CNC(=O)c1ccc(Cc2cc(C)n[nH]c2=O)c(C)c1)C(C)(C)C#N |r| Show InChI InChI=1S/C31H35N5O3/c1-19-7-6-8-23(13-19)26-11-12-27(31(4,5)18-32)36(26)28(37)17-33-29(38)24-10-9-22(20(2)14-24)16-25-15-21(3)34-35-30(25)39/h6-10,13-15,26-27H,11-12,16-17H2,1-5H3,(H,33,38)(H,35,39)/t26-,27+/m1/s1 | PDB
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| 0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biohaven Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human CLR/RAMP1 |
J Med Chem 63: 6600-6623 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01810
BindingDB Entry DOI: 10.7270/Q2GF0Z1G |
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 | |
Dimer of Gag-Pol polyprotein [501-599]
(Human immunodeficiency virus type 1) | BDBM580
((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C |r| Show InChI InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1 | PDB
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| 0.0210 | -63.4 | n/a | n/a | n/a | n/a | n/a | 4.7 | 37 |
University of Florida College of Medicine
| Assay Description
The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate. |
Biochemistry 42: 15029-35 (2003)
Article DOI: 10.1021/bi035701y
BindingDB Entry DOI: 10.7270/Q2V122ZV |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Dimer of Gag-Pol polyprotein [501-599,A572V]
(Human immunodeficiency virus type 1) | BDBM580
((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C |r| Show InChI InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1 | PDB
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| <0.0210 | <-63.4 | n/a | n/a | n/a | n/a | n/a | 4.7 | 37 |
University of Florida College of Medicine
| Assay Description
The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate. |
Biochemistry 42: 15029-35 (2003)
Article DOI: 10.1021/bi035701y
BindingDB Entry DOI: 10.7270/Q2V122ZV |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Dimer of Gag-Pol polyprotein [501-599,D531N,A572V]
(Human immunodeficiency virus type 1) | BDBM580
((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C |r| Show InChI InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1 | PDB
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| <0.0210 | <-63.4 | n/a | n/a | n/a | n/a | n/a | 4.7 | 37 |
University of Florida College of Medicine
| Assay Description
The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate. |
Biochemistry 42: 15029-35 (2003)
Article DOI: 10.1021/bi035701y
BindingDB Entry DOI: 10.7270/Q2V122ZV |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Dimer of Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM580
((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C |r| Show InChI InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1 | PDB
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| 0.0210 | -63.4 | n/a | n/a | n/a | n/a | n/a | 4.7 | 37 |
University of Florida College of Medicine
| Assay Description
The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe... |
Biochemistry 43: 12141-51 (2004)
Article DOI: 10.1021/bi049459m
BindingDB Entry DOI: 10.7270/Q2V69GTD |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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 | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM50537061
(CHEMBL4527856)Show SMILES [H][C@@]12O[C@]1(C)[C@H](CC(=O)N(C)c1cc(C\C(C)=C\C=C\[C@@H](OC)[C@@]3(O)C[C@]([H])(OC(=O)N3)[C@H]2C)cc(OC)c1Cl)OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N1)C(N)=O |r,t:17,19| Show InChI InChI=1S/C83H109ClN14O20S4/c1-44-18-17-24-65(115-9)83(113)39-64(116-81(112)96-83)45(2)71-82(5,118-71)66(38-68(102)98(7)62-35-50(32-44)36-63(114-8)69(62)84)117-80(111)46(3)97(6)67(101)29-31-119-120-41-59(72(87)103)92-78(109)61-43-122-121-42-60(93-73(104)54(86)33-48-19-11-10-12-20-48)77(108)90-57(34-49-25-27-52(100)28-26-49)75(106)91-58(37-51-40-88-55-22-14-13-21-53(51)55)76(107)89-56(23-15-16-30-85)74(105)95-70(47(4)99)79(110)94-61/h10-14,17-22,24-28,35-36,40,45-47,54,56-61,64-66,70-71,88,99-100,113H,15-16,23,29-34,37-39,41-43,85-86H2,1-9H3,(H2,87,103)(H,89,107)(H,90,108)(H,91,106)(H,92,109)(H,93,104)(H,94,110)(H,95,105)(H,96,112)/b24-17+,44-18+/t45-,46+,47-,54-,56+,57+,58-,59+,60+,61+,64+,65-,66+,70+,71+,82-,83+/m1/s1 | PDB
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Tarveda Therapeutics
Curated by ChEMBL
| Assay Description
Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell membranes after 240 mins |
J Med Chem 62: 2708-2719 (2019)
Article DOI: 10.1021/acs.jmedchem.8b02036
BindingDB Entry DOI: 10.7270/Q2NK3JJ9 |
More data for this
Ligand-Target Pair | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50475333
(CHEMBL264846)Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(F)cc1)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1ccccc1)-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](-[#7])=O Show InChI InChI=1S/C79H129FN28O21/c1-40(2)32-54(73(125)97-43(5)67(119)105-56(35-59(85)112)74(126)100-49(64(86)116)26-27-58(84)111)106-71(123)50(18-10-12-28-81)103-70(122)53(21-15-31-92-79(89)90)102-66(118)42(4)98-76(128)57(39-109)107-72(124)51(19-11-13-29-82)104-69(121)52(20-14-30-91-78(87)88)101-65(117)41(3)96-61(114)38-95-77(129)63(44(6)110)108-75(127)55(34-46-22-24-47(80)25-23-46)99-62(115)37-93-60(113)36-94-68(120)48(83)33-45-16-8-7-9-17-45/h7-9,16-17,22-25,40-44,48-57,63,109-110H,10-15,18-21,26-39,81-83H2,1-6H3,(H2,84,111)(H2,85,112)(H2,86,116)(H,93,113)(H,94,120)(H,95,129)(H,96,114)(H,97,125)(H,98,128)(H,99,115)(H,100,126)(H,101,117)(H,102,118)(H,103,122)(H,104,121)(H,105,119)(H,106,123)(H,107,124)(H,108,127)(H4,87,88,91)(H4,89,90,92)/t41-,42-,43-,44+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1 | PDB
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University of Ferrara
Curated by ChEMBL
| Assay Description
Receptor binding affinity for recombinant human N/OFQ peptide receptor (NOP) expressed in chinese hamster ovary cells |
J Med Chem 48: 1421-7 (2005)
Article DOI: 10.1021/jm040106v
BindingDB Entry DOI: 10.7270/Q2J38WBW |
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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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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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 | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50475331
(CHEMBL411649)Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(F)cc1)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7](-[#7])-[#7])-[#6](=O)-[#7]-[#7] Show InChI InChI=1S/C82H140FN35O21/c1-44(104-63(124)42-103-79(139)66(46(3)120)116-76(136)57(36-47-24-26-49(83)27-25-47)106-64(125)41-102-62(123)40-101-61(122)39-97-38-48-16-5-4-6-17-48)67(127)107-53(21-13-33-98-80(88)89)70(130)111-52(20-9-12-32-86)74(134)115-59(43-119)77(137)105-45(2)68(128)108-54(22-14-34-99-81(90)91)71(131)109-50(18-7-10-30-84)69(129)112-55(23-15-35-100-82(92)93)72(132)110-51(19-8-11-31-85)73(133)114-58(37-60(87)121)75(135)113-56(78(138)117-94)28-29-65(126)118(95)96/h4-6,16-17,24-27,44-46,50-59,66,97,119-120H,7-15,18-23,28-43,84-86,94-96H2,1-3H3,(H2,87,121)(H,101,122)(H,102,123)(H,103,139)(H,104,124)(H,105,137)(H,106,125)(H,107,127)(H,108,128)(H,109,131)(H,110,132)(H,111,130)(H,112,129)(H,113,135)(H,114,133)(H,115,134)(H,116,136)(H,117,138)(H4,88,89,98)(H4,90,91,99)(H4,92,93,100)/t44-,45-,46+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,66-/m0/s1 | PDB
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| 0.0250 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Ferrara
Curated by ChEMBL
| Assay Description
Receptor binding affinity for recombinant human N/OFQ peptide receptor (NOP) expressed in chinese hamster ovary cells |
J Med Chem 48: 1421-7 (2005)
Article DOI: 10.1021/jm040106v
BindingDB Entry DOI: 10.7270/Q2J38WBW |
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
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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)) | BDBM50400098
(CHEMBL2178422)Show SMILES N[C@H]1[C@@H](CC[C@@H](OC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)c2ncccc12)c1cccc(F)c1F |r| Show InChI InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1 | PDB
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| 0.0270 | 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 [125I]-CGRP from CGRP receptor in human SK-N-MC cells after 2 hrs by gamma scintillation counter analysis |
J Med Chem 55: 10644-51 (2012)
Article DOI: 10.1021/jm3013147
BindingDB Entry DOI: 10.7270/Q2M046M8 |
More data for this
Ligand-Target Pair | |
Dimer of Gag-Pol polyprotein [501-599,M537I,A572V]
(Human immunodeficiency virus type 1) | BDBM580
((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C |r| Show InChI InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1 | PDB
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| 0.0300 | -62.5 | n/a | n/a | n/a | n/a | n/a | 4.7 | 37 |
University of Florida College of Medicine
| Assay Description
The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate. |
Biochemistry 42: 15029-35 (2003)
Article DOI: 10.1021/bi035701y
BindingDB Entry DOI: 10.7270/Q2V122ZV |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Melatonin receptor type 1B
(Homo sapiens (Human)) | BDBM29611
(2-Iodomelatonin | CHEMBL289233 | Melatonin,2-Iodo)Show InChI InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17) | PDB
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| 0.0300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Wellcome Research and Development, Ltd.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 285: 1239-45 (1998)
BindingDB Entry DOI: 10.7270/Q2PK0DPM |
More data for this
Ligand-Target Pair | |
Melatonin receptor type 1A
(GUINEA PIG) | BDBM29611
(2-Iodomelatonin | CHEMBL289233 | Melatonin,2-Iodo)Show InChI InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17) | UniProtKB/SwissProt
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Glaxo Wellcome Research and Development, Ltd.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 285: 1239-45 (1998)
BindingDB Entry DOI: 10.7270/Q2PK0DPM |
More data for this
Ligand-Target Pair | |
Melatonin receptor type 1B
(Homo sapiens (Human)) | BDBM50035179
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) | PDB
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| 0.0300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Wellcome Research and Development, Ltd.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 285: 1239-45 (1998)
BindingDB Entry DOI: 10.7270/Q2PK0DPM |
More data for this
Ligand-Target Pair | |
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