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Compile Data Set for Download or QSAR

Found 14 hits of ec50 data for polymerid = 50003290,50006074,5568   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50273292
PNG
((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
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
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n/an/an/an/a 0.0170n/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CCRP-induced cAMP production


Bioorg Med Chem Lett 23: 1870-3 (2013)

More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50184069
PNG
(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
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n/an/an/an/a 0.0260n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of alpha-CGRP-induced c-AMP formation after 15 mins by radioimmuno...


Bioorg Med Chem Lett 24: 2744-8 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50268484
PNG
((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
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
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n/an/an/an/a 0.0345n/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CGRP receptor in SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production


J Med Chem 51: 4858-61 (2008)

More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50400098
PNG
(CHEMBL2178422)
Show SMILES N[C@H]1[C@@H](CC[C@@H](OC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)c2ncccc12)c1cccc(F)c1F
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
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n/an/an/an/a 0.140n/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 15 mins prior ...


J Med Chem 55: 10644-51 (2012)

More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50017422
PNG
(CHEMBL3288288)
Show SMILES NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C38H45Br2N9O6/c39-28-21-24(22-29(40)33(28)50)23-32(45-37(54)48-15-10-26(11-16-48)49-35(52)27-5-1-2-6-30(27)44-38(49)55)34(51)43-31(7-3-4-12-41)36(53)47-19-17-46(18-20-47)25-8-13-42-14-9-25/h1-2,5-6,8-9,13-14,21-22,26,31-32,50H,3-4,7,10-12,15-20,23,41H2,(H,43,51)(H,44,55)(H,45,54)/t31-,32+/m0/s1
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n/an/an/an/a 0.150n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of alpha-CGRP-induced c-AMP formation after 15 mins by radioimmuno...


Bioorg Med Chem Lett 24: 2744-8 (2014)

More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50206313
PNG
(ACDTATCVTHRLAGLLSRSGGVVKNNFVPTNVGSKAF-NH2 | CHEMBL...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)[C@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C163H269N51O49S2/c1-73(2)52-97(186-116(226)65-179-131(233)82(18)183-139(241)98(53-74(3)4)193-137(239)94(44-35-49-176-162(171)172)188-142(244)101(57-91-62-175-72-182-91)199-159(261)128(88(24)221)213-156(258)123(79(13)14)207-151(253)110(71-265)204-160(262)126(86(22)219)210-133(235)84(20)185-157(259)125(85(21)218)211-147(249)105(61-119(229)230)198-150(252)109(70-264)203-130(232)81(17)166)140(242)194-99(54-75(5)6)141(243)202-108(69-217)149(251)190-95(45-36-50-177-163(173)174)138(240)201-106(67-215)134(236)180-63-115(225)178-64-118(228)205-121(77(9)10)155(257)208-122(78(11)12)154(256)191-93(43-32-34-48-165)136(238)196-102(58-112(167)222)144(246)197-103(59-113(168)223)143(245)195-100(56-90-40-29-26-30-41-90)145(247)209-124(80(15)16)161(263)214-51-37-46-111(214)152(254)212-127(87(23)220)158(260)200-104(60-114(169)224)146(248)206-120(76(7)8)153(255)181-66-117(227)187-107(68-216)148(250)189-92(42-31-33-47-164)135(237)184-83(19)132(234)192-96(129(170)231)55-89-38-27-25-28-39-89/h25-30,38-41,62,72-88,92-111,120-128,215-221,264-265H,31-37,42-61,63-71,164-166H2,1-24H3,(H2,167,222)(H2,168,223)(H2,169,224)(H2,170,231)(H,175,182)(H,178,225)(H,179,233)(H,180,236)(H,181,255)(H,183,241)(H,184,237)(H,185,259)(H,186,226)(H,187,227)(H,188,244)(H,189,250)(H,190,251)(H,191,256)(H,192,234)(H,193,239)(H,194,242)(H,195,245)(H,196,238)(H,197,246)(H,198,252)(H,199,261)(H,200,260)(H,201,240)(H,202,243)(H,203,232)(H,204,262)(H,205,228)(H,206,248)(H,207,253)(H,208,257)(H,209,247)(H,210,235)(H,211,249)(H,212,254)(H,213,258)(H,229,230)(H4,171,172,176)(H4,173,174,177)/t81-,82-,83-,84-,85-,86+,87+,88+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,120-,121-,122-,123-,124-,125-,126-,127-,128+/m0/s1
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n/an/an/an/a 0.200n/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
Agonist activity at human CGRP1 expressed in HEK293 cells assessed as cAMP accumulation


J Med Chem 50: 1401-8 (2007)

More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50387525
PNG
(CHEMBL2059906)
Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC2(CC1)NC(=O)Nc1ccccc21
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
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n/an/an/an/a 3n/an/an/an/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)

More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50387516
PNG
(CHEMBL2059896)
Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC2(CC1)CC(=O)Nc1ccccc21
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
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n/an/an/an/a 12n/an/an/an/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)

More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50387520
PNG
(CHEMBL2059900)
Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC2(CC1)N=C(NC2=O)c1ccccc1
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
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n/an/an/an/a 13n/an/an/an/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)

More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50387517
PNG
(CHEMBL2059897)
Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC2(CC1)NC(=O)Cc1ccccc21
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
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n/an/an/an/a 15n/an/an/an/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)

More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50387524
PNG
(CHEMBL2059905)
Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC2(CC1)OC(=O)Nc1ccccc21
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
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n/an/an/an/a 31n/an/an/an/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)

More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50017370
PNG
(CHEMBL3288289)
Show SMILES NCCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2s1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C40H49N9O4S/c41-16-6-5-10-34(38(51)47-23-21-46(22-24-47)30-12-17-42-18-13-30)43-37(50)35(26-32-25-28-7-2-4-11-36(28)54-32)45-39(52)48-19-14-31(15-20-48)49-27-29-8-1-3-9-33(29)44-40(49)53/h1-4,7-9,11-13,17-18,25,31,34-35H,5-6,10,14-16,19-24,26-27,41H2,(H,43,50)(H,44,53)(H,45,52)/t34-,35+/m0/s1
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n/an/an/an/a 96n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of alpha-CGRP-induced c-AMP formation after 15 mins by radioimmuno...


Bioorg Med Chem Lett 24: 2744-8 (2014)

More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50017421
PNG
(CHEMBL3288290)
Show SMILES NCCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2s1)NC(=O)N1CCC(CC1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C40H47N9O5S/c41-16-6-5-10-33(38(52)47-23-21-46(22-24-47)28-12-17-42-18-13-28)43-36(50)34(26-30-25-27-7-1-4-11-35(27)55-30)45-39(53)48-19-14-29(15-20-48)49-37(51)31-8-2-3-9-32(31)44-40(49)54/h1-4,7-9,11-13,17-18,25,29,33-34H,5-6,10,14-16,19-24,26,41H2,(H,43,50)(H,44,54)(H,45,53)/t33-,34+/m0/s1
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n/an/an/an/a 100n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of alpha-CGRP-induced c-AMP formation after 15 mins by radioimmuno...


Bioorg Med Chem Lett 24: 2744-8 (2014)

More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50387518
PNG
(CHEMBL2059898)
Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC2(CC1)CNC(=O)c1ccccc21
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
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n/an/an/an/a 130n/an/an/an/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)

More data for this
Ligand-Target Pair