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Compile Data Set for Download or QSAR

Found 619 hits with Last Name = 'deflorian' and Initial = 'f'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Calcitonin-gene-related peptide receptor, CALCRL/RAMP1


(Homo sapiens (Human))
BDBM391716
PNG
(N-[(2R)-3-(7-methyl-1H- | US10300056, Example 1)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(CC2)c2ccncc2)cc2cn[nH]c12
Show InChI InChI=1/C40H50N12O4/c1-26-21-28(22-29-25-44-48-35(26)29)24-32(46-39(55)51-15-8-31(9-16-51)52-34-3-2-10-43-36(34)47-40(52)56)37(53)45-33(23-27-4-11-41-12-5-27)38(54)50-19-17-49(18-20-50)30-6-13-42-14-7-30/h2-3,6-7,10,13-14,21-22,25,27,31-33,41H,4-5,8-9,11-12,15-20,23-24H2,1H3,(H,44,48)(H,45,53)(H,46,55)(H,43,47,56)/t32-,33+/s2
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0.0200n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent


Assay Description
Human CGRP receptors expressed (consisting of CRLR and RAMP1) in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM...


US Patent US10300056 (2019)

More data for this
Ligand-Target Pair
Calcitonin-gene-related peptide receptor, CALCRL/RAMP1


(Homo sapiens (Human))
BDBM391727
PNG
(N-[(2R)-1-({(2S)-3-{1-[2- | US10300056, Example 12)
Show SMILES CN(C)CCN1CCC(C[C@H](NC(=O)[C@@H](Cc2cc(C)c3[nH]ncc3c2)NC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)C(=O)N2CCN(CC2)c2ccncc2)CC1
Show InChI InChI=1/C44H59N13O4/c1-30-25-32(26-33-29-47-51-39(30)33)28-36(49-43(60)56-17-10-35(11-18-56)57-38-5-4-12-46-40(38)50-44(57)61)41(58)48-37(27-31-8-15-53(16-9-31)20-19-52(2)3)42(59)55-23-21-54(22-24-55)34-6-13-45-14-7-34/h4-7,12-14,25-26,29,31,35-37H,8-11,15-24,27-28H2,1-3H3,(H,47,51)(H,48,58)(H,49,60)(H,46,50,61)/t36-,37+/s2
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0.0250n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent


Assay Description
Human CGRP receptors expressed (consisting of CRLR and RAMP1) in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM...


US Patent US10300056 (2019)

More data for this
Ligand-Target Pair
Calcitonin-gene-related peptide receptor, CALCRL/RAMP1


(Homo sapiens (Human))
BDBM391726
PNG
(N-[(2R)-3-(7-methyl-1H- | US10300056, Example 11)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC3(CC2)OC(=O)Nc2ncccc32)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(CC2)c2ccncc2)cc2cn[nH]c12
Show InChI InChI=1/C40H49N11O5/c1-26-21-28(22-29-25-44-48-34(26)29)24-32(46-38(54)51-15-8-40(9-16-51)31-3-2-10-43-35(31)47-39(55)56-40)36(52)45-33(23-27-4-11-41-12-5-27)37(53)50-19-17-49(18-20-50)30-6-13-42-14-7-30/h2-3,6-7,10,13-14,21-22,25,27,32-33,41H,4-5,8-9,11-12,15-20,23-24H2,1H3,(H,44,48)(H,45,52)(H,46,54)(H,43,47,55)/t32-,33+/s2
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0.0320n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent


Assay Description
Human CGRP receptors expressed (consisting of CRLR and RAMP1) in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM...


US Patent US10300056 (2019)

More data for this
Ligand-Target Pair
Calcitonin-gene-related peptide receptor, CALCRL/RAMP1


(Homo sapiens (Human))
BDBM391722
PNG
(N-[(2R)-1-({(2S)-3-(1- | US10300056, Example 7)
Show SMILES CCN1CCC(C[C@H](NC(=O)[C@@H](Cc2cc(C)c3[nH]ncc3c2)NC(=O)N2CCC(CC2)c2cc3ccccc3[nH]c2=O)C(=O)N2CCN(CC2)c2ccncc2)CC1
Show InChI InChI=1/C45H56N10O4/c1-3-52-16-10-31(11-17-52)26-40(44(58)54-22-20-53(21-23-54)36-8-14-46-15-9-36)49-43(57)39(27-32-24-30(2)41-35(25-32)29-47-51-41)50-45(59)55-18-12-33(13-19-55)37-28-34-6-4-5-7-38(34)48-42(37)56/h4-9,14-15,24-25,28-29,31,33,39-40H,3,10-13,16-23,26-27H2,1-2H3,(H,47,51)(H,48,56)(H,49,57)(H,50,59)/t39-,40+/s2
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0.0400n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent


Assay Description
Human CGRP receptors expressed (consisting of CRLR and RAMP1) in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM...


US Patent US10300056 (2019)

More data for this
Ligand-Target Pair
Calcitonin-gene-related peptide receptor, CALCRL/RAMP1


(Homo sapiens (Human))
BDBM391719
PNG
(N-[(2R)-3-(7-methyl-1H- | US10300056, Example 4)
Show SMILES CCCN1CCC(C[C@H](NC(=O)[C@@H](Cc2cc(C)c3[nH]ncc3c2)NC(=O)N2CCC(CC2)c2cc3ccccc3[nH]c2=O)C(=O)N2CCN(CC2)c2ccncc2)CC1
Show InChI InChI=1/C46H58N10O4/c1-3-16-53-17-10-32(11-18-53)27-41(45(59)55-23-21-54(22-24-55)37-8-14-47-15-9-37)50-44(58)40(28-33-25-31(2)42-36(26-33)30-48-52-42)51-46(60)56-19-12-34(13-20-56)38-29-35-6-4-5-7-39(35)49-43(38)57/h4-9,14-15,25-26,29-30,32,34,40-41H,3,10-13,16-24,27-28H2,1-2H3,(H,48,52)(H,49,57)(H,50,58)(H,51,60)/t40-,41+/s2
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0.0400n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent


Assay Description
Human CGRP receptors expressed (consisting of CRLR and RAMP1) in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM...


US Patent US10300056 (2019)

More data for this
Ligand-Target Pair
Calcitonin-gene-related peptide receptor, CALCRL/RAMP1


(Homo sapiens (Human))
BDBM391723
PNG
(3,5-dibromo-Nalpha-{[4-(2- | US10300056, Example 8)
Show SMILES Oc1c(Br)cc(C[C@@H](NC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(CC2)c2ccncc2)cc1Br
Show InChI InChI=1/C38H46Br2N10O5/c39-28-20-25(21-29(40)33(28)51)23-30(45-37(54)49-14-7-27(8-15-49)50-32-2-1-9-43-34(32)46-38(50)55)35(52)44-31(22-24-3-10-41-11-4-24)36(53)48-18-16-47(17-19-48)26-5-12-42-13-6-26/h1-2,5-6,9,12-13,20-21,24,27,30-31,41,51H,3-4,7-8,10-11,14-19,22-23H2,(H,44,52)(H,45,54)(H,43,46,55)/t30-,31+/s2
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0.0400n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent


Assay Description
Human CGRP receptors expressed (consisting of CRLR and RAMP1) in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM...


US Patent US10300056 (2019)

More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM311886
PNG
(N-[(2R)-1-[4-(1H-imidazol-2-yl)-1,4'-bipiperidin-1...)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2cc3ccccc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCC(CC2)c2ncc[nH]2)cc2cn[nH]c12
Show InChI InChI=1/C39H47N9O3/c1-25-20-26(21-30-24-42-45-35(25)30)22-34(38(50)47-18-10-31(11-19-47)46-14-8-28(9-15-46)36-40-12-13-41-36)44-39(51)48-16-6-27(7-17-48)32-23-29-4-2-3-5-33(29)43-37(32)49/h2-5,12-13,20-21,23-24,27-28,31,34H,6-11,14-19,22H2,1H3,(H,40,41)(H,42,45)(H,43,49)(H,44,51)/t34-/s2
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0.0500n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent


Assay Description
Human CGRP receptors (consisting of CRLR and RAMP1) expressed in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM...


US Patent US10166226 (2019)


Article DOI: 10.1016/j.bmcl.2005.12.090
BindingDB Entry DOI: 10.7270/Q28C9ZBC
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM312053
PNG
(5-{1'-[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-({[4-(2...)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2cc3ccccc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCC(CC2)c2nnc([nH]2)C(O)=O)cc2cn[nH]c12
Show InChI InChI=1/C39H46N10O5/c1-23-18-24(19-28-22-40-44-33(23)28)20-32(42-39(54)49-14-6-25(7-15-49)30-21-27-4-2-3-5-31(27)41-36(30)50)37(51)48-16-10-29(11-17-48)47-12-8-26(9-13-47)34-43-35(38(52)53)46-45-34/h2-5,18-19,21-22,25-26,29,32H,6-17,20H2,1H3,(H,40,44)(H,41,50)(H,42,54)(H,52,53)(H,43,45,46)/t32-/s2
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0.0500n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent


Assay Description
Human CGRP receptors (consisting of CRLR and RAMP1) expressed in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM...


US Patent US10166226 (2019)


Article DOI: 10.1016/j.bmcl.2005.12.090
BindingDB Entry DOI: 10.7270/Q28C9ZBC
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM312050
PNG
(US10166226, Example 6 | ethyl 5-{1'-[(2R)-3-(7-met...)
Show SMILES CCOC(=O)c1nnc([nH]1)C1CCN(CC1)C1CCN(CC1)C(=O)[C@@H](Cc1cc(C)c2[nH]ncc2c1)NC(=O)N1CCC(CC1)c1cc2ccccc2[nH]c1=O
Show InChI InChI=1/C41H50N10O5/c1-3-56-40(54)37-45-36(47-48-37)28-10-14-49(15-11-28)31-12-18-50(19-13-31)39(53)34(22-26-20-25(2)35-30(21-26)24-42-46-35)44-41(55)51-16-8-27(9-17-51)32-23-29-6-4-5-7-33(29)43-38(32)52/h4-7,20-21,23-24,27-28,31,34H,3,8-19,22H2,1-2H3,(H,42,46)(H,43,52)(H,44,55)(H,45,47,48)/t34-/s2
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0.0630n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent


Assay Description
Human CGRP receptors (consisting of CRLR and RAMP1) expressed in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM...


US Patent US10166226 (2019)


Article DOI: 10.1016/j.bmcl.2005.12.090
BindingDB Entry DOI: 10.7270/Q28C9ZBC
More data for this
Ligand-Target Pair
Calcitonin-gene-related peptide receptor, CALCRL/RAMP1


(Homo sapiens (Human))
BDBM391720
PNG
(3,5-dibromo-Nalpha-{[4-(2- | US10300056, Example 5)
Show SMILES Oc1c(Br)cc(C[C@@H](NC(=O)N2CCC(CC2)c2cc3ccccc3[nH]c2=O)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(CC2)c2ccncc2)cc1Br
Show InChI InChI=1/C41H48Br2N8O5/c42-32-21-27(22-33(43)37(32)52)24-35(48-41(56)51-15-9-28(10-16-51)31-25-29-3-1-2-4-34(29)46-38(31)53)39(54)47-36(23-26-5-11-44-12-6-26)40(55)50-19-17-49(18-20-50)30-7-13-45-14-8-30/h1-4,7-8,13-14,21-22,25-26,28,35-36,44,52H,5-6,9-12,15-20,23-24H2,(H,46,53)(H,47,54)(H,48,56)/t35-,36+/s2
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0.0630n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent


Assay Description
Human CGRP receptors expressed (consisting of CRLR and RAMP1) in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM...


US Patent US10300056 (2019)

More data for this
Ligand-Target Pair
Calcitonin-gene-related peptide receptor, CALCRL/RAMP1


(Homo sapiens (Human))
BDBM391725
PNG
(N-[(2R)-3-(7-methyl-1H- | US10300056, Example 10)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(CC2)c2ccncc2)cc2cn[nH]c12
Show InChI InChI=1/C42H53N11O4/c1-28-22-30(23-32-26-45-49-38(28)32)25-36(48-41(56)52-16-10-34(11-17-52)53-27-31-4-2-3-5-35(31)47-42(53)57)39(54)46-37(24-29-6-12-43-13-7-29)40(55)51-20-18-50(19-21-51)33-8-14-44-15-9-33/h2-5,8-9,14-15,22-23,26,29,34,36-37,43H,6-7,10-13,16-21,24-25,27H2,1H3,(H,45,49)(H,46,54)(H,47,57)(H,48,56)/t36-,37+/s2
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0.0630n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent


Assay Description
Human CGRP receptors expressed (consisting of CRLR and RAMP1) in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM...


US Patent US10300056 (2019)

More data for this
Ligand-Target Pair
Calcitonin-gene-related peptide receptor, CALCRL/RAMP1


(Homo sapiens (Human))
BDBM391718
PNG
(N-[(2R)-3-(7-methyl-1H- | US10300056, Example 3)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2cc3ccccc3[nH]c2=O)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(CC2)c2ccncc2)cc2cn[nH]c12
Show InChI InChI=1/C43H52N10O4/c1-28-22-30(23-33-27-46-50-39(28)33)25-37(49-43(57)53-16-10-31(11-17-53)35-26-32-4-2-3-5-36(32)47-40(35)54)41(55)48-38(24-29-6-12-44-13-7-29)42(56)52-20-18-51(19-21-52)34-8-14-45-15-9-34/h2-5,8-9,14-15,22-23,26-27,29,31,37-38,44H,6-7,10-13,16-21,24-25H2,1H3,(H,46,50)(H,47,54)(H,48,55)(H,49,57)/t37-,38+/s2
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0.0790n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent


Assay Description
Human CGRP receptors expressed (consisting of CRLR and RAMP1) in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM...


US Patent US10300056 (2019)

More data for this
Ligand-Target Pair
Calcitonin-gene-related peptide receptor, CALCRL/RAMP1


(Homo sapiens (Human))
BDBM391724
PNG
(3,5-dibromo-Nalpha-{[4-(2- | US10300056, Example 9)
Show SMILES Oc1c(Br)cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(CC2)c2ccncc2)cc1Br
Show InChI InChI=1S/C40H49Br2N9O5/c41-31-21-27(22-32(42)36(31)52)24-34(47-39(55)50-15-9-30(10-16-50)51-25-28-3-1-2-4-33(28)46-40(51)56)37(53)45-35(23-26-5-11-43-12-6-26)38(54)49-19-17-48(18-20-49)29-7-13-44-14-8-29/h1-4,7-8,13-14,21-22,26,30,34-35,43,52H,5-6,9-12,15-20,23-25H2,(H,45,53)(H,46,56)(H,47,55)/t34-,35+/m1/s1
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0.0790n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent


Assay Description
Human CGRP receptors expressed (consisting of CRLR and RAMP1) in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM...


US Patent US10300056 (2019)

More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM311913
PNG
(N-[(2R)-1-[4-(4-methyl-1H-imidazol-5-yl)-1,4'-bipi...)
Show SMILES Cc1nc[nH]c1C1CCN(CC1)C1CCN(CC1)C(=O)[C@@H](Cc1cc(C)c2[nH]ncc2c1)NC(=O)N1CCC(CC1)c1cc2ccccc2[nH]c1=O
Show InChI InChI=1/C40H49N9O3/c1-25-19-27(20-31-23-43-46-36(25)31)21-35(39(51)48-17-11-32(12-18-48)47-13-9-29(10-14-47)37-26(2)41-24-42-37)45-40(52)49-15-7-28(8-16-49)33-22-30-5-3-4-6-34(30)44-38(33)50/h3-6,19-20,22-24,28-29,32,35H,7-18,21H2,1-2H3,(H,41,42)(H,43,46)(H,44,50)(H,45,52)/t35-/s2
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0.0790n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent


Assay Description
Human CGRP receptors (consisting of CRLR and RAMP1) expressed in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM...


US Patent US10166226 (2019)


Article DOI: 10.1016/j.bmcl.2005.12.090
BindingDB Entry DOI: 10.7270/Q28C9ZBC
More data for this
Ligand-Target Pair
Calcitonin-gene-related peptide receptor, CALCRL/RAMP1


(Homo sapiens (Human))
BDBM391729
PNG
(3,5-dibromo-Nalpha-[(2'-oxo- | US10300056, Example...)
Show SMILES Oc1c(Br)cc(C[C@@H](NC(=O)N2CCC3(CC2)OC(=O)Nc2ncccc32)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(CC2)c2ccncc2)cc1Br
Show InChI InChI=1S/C38H45Br2N9O6/c39-28-20-25(21-29(40)32(28)50)23-30(45-36(53)49-14-7-38(8-15-49)27-2-1-9-43-33(27)46-37(54)55-38)34(51)44-31(22-24-3-10-41-11-4-24)35(52)48-18-16-47(17-19-48)26-5-12-42-13-6-26/h1-2,5-6,9,12-13,20-21,24,30-31,41,50H,3-4,7-8,10-11,14-19,22-23H2,(H,44,51)(H,45,53)(H,43,46,54)/t30-,31+/m1/s1
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0.0790n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent


Assay Description
Human CGRP receptors expressed (consisting of CRLR and RAMP1) in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM...


US Patent US10300056 (2019)

More data for this
Ligand-Target Pair
Calcitonin-gene-related peptide receptor, CALCRL/RAMP1


(Homo sapiens (Human))
BDBM391721
PNG
(N-[(2R)-3-(7-methyl-1H- | US10300056, Example 6)
Show SMILES CCCCC(=O)N1CCC(C[C@H](NC(=O)[C@@H](Cc2cc(C)c3[nH]ncc3c2)NC(=O)N2CCC(CC2)c2cc3ccccc3[nH]c2=O)C(=O)N2CCN(CC2)c2ccncc2)CC1
Show InChI InChI=1/C48H60N10O5/c1-3-4-9-43(59)56-18-12-33(13-19-56)28-42(47(62)57-24-22-55(23-25-57)38-10-16-49-17-11-38)52-46(61)41(29-34-26-32(2)44-37(27-34)31-50-54-44)53-48(63)58-20-14-35(15-21-58)39-30-36-7-5-6-8-40(36)51-45(39)60/h5-8,10-11,16-17,26-27,30-31,33,35,41-42H,3-4,9,12-15,18-25,28-29H2,1-2H3,(H,50,54)(H,51,60)(H,52,61)(H,53,63)/t41-,42+/s2
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0.100n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent


Assay Description
Human CGRP receptors expressed (consisting of CRLR and RAMP1) in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM...


US Patent US10300056 (2019)

More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM312052
PNG
(N-{(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(5-methy...)
Show SMILES Cc1nnc([nH]1)C1CCN(CC1)C1CCN(CC1)C(=O)[C@@H](Cc1cc(C)c2[nH]ncc2c1)NC(=O)N1CCC(CC1)c1cc2ccccc2[nH]c1=O
Show InChI InChI=1/C39H48N10O3/c1-24-19-26(20-30-23-40-45-35(24)30)21-34(38(51)48-17-11-31(12-18-48)47-13-9-28(10-14-47)36-41-25(2)44-46-36)43-39(52)49-15-7-27(8-16-49)32-22-29-5-3-4-6-33(29)42-37(32)50/h3-6,19-20,22-23,27-28,31,34H,7-18,21H2,1-2H3,(H,40,45)(H,42,50)(H,43,52)(H,41,44,46)/t34-/s2
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0.100n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent


Assay Description
Human CGRP receptors (consisting of CRLR and RAMP1) expressed in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM...


US Patent US10166226 (2019)


Article DOI: 10.1016/j.bmcl.2005.12.090
BindingDB Entry DOI: 10.7270/Q28C9ZBC
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM312002
PNG
(N-{(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(4-methy...)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2cc3ccccc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCC(CC2)c2nncn2C)cc2cn[nH]c12
Show InChI InChI=1/C39H48N10O3/c1-25-19-26(20-30-23-40-44-35(25)30)21-34(38(51)48-17-11-31(12-18-48)47-13-9-28(10-14-47)36-45-41-24-46(36)2)43-39(52)49-15-7-27(8-16-49)32-22-29-5-3-4-6-33(29)42-37(32)50/h3-6,19-20,22-24,27-28,31,34H,7-18,21H2,1-2H3,(H,40,44)(H,42,50)(H,43,52)/t34-/s2
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0.100n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent


Assay Description
Human CGRP receptors (consisting of CRLR and RAMP1) expressed in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM...


US Patent US10166226 (2019)


Article DOI: 10.1016/j.bmcl.2005.12.090
BindingDB Entry DOI: 10.7270/Q28C9ZBC
More data for this
Ligand-Target Pair
Calcitonin-gene-related peptide receptor, CALCRL/RAMP1


(Homo sapiens (Human))
BDBM391717
PNG
(US10300056, Example 2 | tert-butyl 4-{(2S)-2-)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2cc3ccccc3[nH]c2=O)C(=O)N[C@@H](CC2CCN(CC2)C(=O)OC(C)(C)C)C(=O)N2CCN(CC2)c2ccncc2)cc2cn[nH]c12
Show InChI InChI=1/C48H60N10O6/c1-31-25-33(26-36-30-50-54-42(31)36)28-40(53-46(62)57-19-13-34(14-20-57)38-29-35-7-5-6-8-39(35)51-43(38)59)44(60)52-41(27-32-11-17-58(18-12-32)47(63)64-48(2,3)4)45(61)56-23-21-55(22-24-56)37-9-15-49-16-10-37/h5-10,15-16,25-26,29-30,32,34,40-41H,11-14,17-24,27-28H2,1-4H3,(H,50,54)(H,51,59)(H,52,60)(H,53,62)/t40-,41+/s2
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0.100n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent


Assay Description
Human CGRP receptors expressed (consisting of CRLR and RAMP1) in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM...


US Patent US10300056 (2019)

More data for this
Ligand-Target Pair
Calcitonin-gene-related peptide receptor, CALCRL/RAMP1


(Homo sapiens (Human))
BDBM391728
PNG
(3-(4-{(2S)-2-{[(2R)-3-(7- | US10300056, Example 13)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)C(=O)N[C@@H](CC2CCN(CC2)C(=O)CC([O-])=O)C(=O)N2CCN(CC2)c2ccncc2)cc2cn[nH]c12
Show InChI InChI=1/C43H52N12O7/c1-27-21-29(22-30-26-46-50-38(27)30)24-33(48-42(61)54-15-8-32(9-16-54)55-35-3-2-10-45-39(35)49-43(55)62)40(59)47-34(23-28-6-13-52(14-7-28)36(56)25-37(57)58)41(60)53-19-17-51(18-20-53)31-4-11-44-12-5-31/h2-5,10-12,21-22,26,28,32-34H,6-9,13-20,23-25H2,1H3,(H,46,50)(H,47,59)(H,48,61)(H,57,58)(H,45,49,62)/p-1/t33-,34+/s2
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0.100n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent


Assay Description
Human CGRP receptors expressed (consisting of CRLR and RAMP1) in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM...


US Patent US10300056 (2019)

More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM312049
PNG
(4-(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)-N-{(2R...)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2cc3ccc(F)cc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCC(CC2)c2nncn2C)cc2cn[nH]c12
Show InChI InChI=1/C39H47FN10O3/c1-24-17-25(18-29-22-41-45-35(24)29)19-34(38(52)49-15-9-31(10-16-49)48-11-7-27(8-12-48)36-46-42-23-47(36)2)44-39(53)50-13-5-26(6-14-50)32-20-28-3-4-30(40)21-33(28)43-37(32)51/h3-4,17-18,20-23,26-27,31,34H,5-16,19H2,1-2H3,(H,41,45)(H,43,51)(H,44,53)/t34-/s2
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0.126n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent


Assay Description
Human CGRP receptors (consisting of CRLR and RAMP1) expressed in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM...


US Patent US10166226 (2019)


Article DOI: 10.1016/j.bmcl.2005.12.090
BindingDB Entry DOI: 10.7270/Q28C9ZBC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50094694
PNG
(1-(9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]qui...)
Show SMILES COc1ccc(NC(=O)Nc2nc3ccc(Cl)cc3c3nc(nn23)-c2ccco2)cc1
Show InChI InChI=1S/C21H15ClN6O3/c1-30-14-7-5-13(6-8-14)23-21(29)26-20-24-16-9-4-12(22)11-15(16)19-25-18(27-28(19)20)17-3-2-10-31-17/h2-11H,1H3,(H2,23,24,26,29)
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0.140n/an/an/an/an/an/an/an/a



Università di Padova

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A3 receptor


J Med Chem 48: 152-62 (2005)


Article DOI: 10.1021/jm049662f
BindingDB Entry DOI: 10.7270/Q2183609
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109445
PNG
(1-(8-Ethyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...)
Show SMILES CCn1cc2c(n1)nc(NC(=O)Nc1ccc(C)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C20H18N8O2/c1-3-27-11-14-16(25-27)23-19(24-20(29)21-13-8-6-12(2)7-9-13)28-18(14)22-17(26-28)15-5-4-10-30-15/h4-11H,3H2,1-2H3,(H2,21,23,24,25,29)
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0.140n/an/an/an/an/an/an/an/a



Università di Padova

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A3 receptor


J Med Chem 48: 152-62 (2005)


Article DOI: 10.1021/jm049662f
BindingDB Entry DOI: 10.7270/Q2183609
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50094696
PNG
(1-(2-(furan-2-yl)-8H-pyrazolo[4,3-e][1,2,4]triazol...)
Show SMILES COc1ccc(NC(=O)Nc2nc3n[nH]cc3c3nc(nn23)-c2ccco2)cc1
Show InChI InChI=1S/C18H14N8O3/c1-28-11-6-4-10(5-7-11)20-18(27)23-17-22-14-12(9-19-24-14)16-21-15(25-26(16)17)13-3-2-8-29-13/h2-9H,1H3,(H3,19,20,22,23,24,27)
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0.140n/an/an/an/an/an/an/an/a



Università di Padova

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A3 receptor


J Med Chem 48: 152-62 (2005)


Article DOI: 10.1021/jm049662f
BindingDB Entry DOI: 10.7270/Q2183609
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109481
PNG
(1-(2-(furan-2-yl)-8-propyl-8H-pyrazolo[4,3-e][1,2,...)
Show SMILES CCCn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C20H18N8O2/c1-2-10-27-12-14-16(25-27)23-19(24-20(29)21-13-7-4-3-5-8-13)28-18(14)22-17(26-28)15-9-6-11-30-15/h3-9,11-12H,2,10H2,1H3,(H2,21,23,24,25,29)
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0.150n/an/an/an/an/an/an/an/a



Università di Padova

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A3 receptor


J Med Chem 48: 152-62 (2005)


Article DOI: 10.1021/jm049662f
BindingDB Entry DOI: 10.7270/Q2183609
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM311965
PNG
(N-{(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[4-(1...)
Show SMILES CCCn1ccnc1C1CCN(CC1)C1CCN(CC1)C(=O)[C@@H](Cc1cc(C)c2[nH]ncc2c1)NC(=O)N1CCC(CC1)c1cc2ccccc2[nH]c1=O
Show InChI InChI=1/C42H53N9O3/c1-3-15-49-22-14-43-39(49)31-10-16-48(17-11-31)34-12-20-50(21-13-34)41(53)37(25-29-23-28(2)38-33(24-29)27-44-47-38)46-42(54)51-18-8-30(9-19-51)35-26-32-6-4-5-7-36(32)45-40(35)52/h4-7,14,22-24,26-27,30-31,34,37H,3,8-13,15-21,25H2,1-2H3,(H,44,47)(H,45,52)(H,46,54)/t37-/s2
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0.158n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent


Assay Description
Human CGRP receptors (consisting of CRLR and RAMP1) expressed in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM...


US Patent US10166226 (2019)


Article DOI: 10.1016/j.bmcl.2005.12.090
BindingDB Entry DOI: 10.7270/Q28C9ZBC
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM312051
PNG
(N-{(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[4-(4...)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2cc3ccccc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCC(CC2)c2nnc[nH]2)cc2cn[nH]c12
Show InChI InChI=1/C38H46N10O3/c1-24-18-25(19-29-22-40-44-34(24)29)20-33(37(50)47-16-10-30(11-17-47)46-12-8-27(9-13-46)35-39-23-41-45-35)43-38(51)48-14-6-26(7-15-48)31-21-28-4-2-3-5-32(28)42-36(31)49/h2-5,18-19,21-23,26-27,30,33H,6-17,20H2,1H3,(H,40,44)(H,42,49)(H,43,51)(H,39,41,45)/t33-/s2
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0.158n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent


Assay Description
Human CGRP receptors (consisting of CRLR and RAMP1) expressed in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM...


US Patent US10166226 (2019)


Article DOI: 10.1016/j.bmcl.2005.12.090
BindingDB Entry DOI: 10.7270/Q28C9ZBC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109461
PNG
(1-(2-(furan-2-yl)-8-methyl-8H-pyrazolo[4,3-e][1,2,...)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C18H14N8O2/c1-25-10-12-14(23-25)21-17(22-18(27)19-11-6-3-2-4-7-11)26-16(12)20-15(24-26)13-8-5-9-28-13/h2-10H,1H3,(H2,19,21,22,23,27)
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0.160n/an/an/an/an/an/an/an/a



Università degli Studi di Trieste

Curated by ChEMBL


Assay Description
Displacement of [3H]-MRE3008-F20 from human A3 receptors expressed in HEK-293 cells


J Med Chem 46: 4287-96 (2003)


Article DOI: 10.1021/jm030852k
BindingDB Entry DOI: 10.7270/Q2348JRF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109461
PNG
(1-(2-(furan-2-yl)-8-methyl-8H-pyrazolo[4,3-e][1,2,...)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C18H14N8O2/c1-25-10-12-14(23-25)21-17(22-18(27)19-11-6-3-2-4-7-11)26-16(12)20-15(24-26)13-8-5-9-28-13/h2-10H,1H3,(H2,19,21,22,23,27)
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0.160n/an/an/an/an/an/an/an/a



Università di Padova

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A3 receptor


J Med Chem 48: 152-62 (2005)


Article DOI: 10.1021/jm049662f
BindingDB Entry DOI: 10.7270/Q2183609
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109473
PNG
(1-(8-Ethyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...)
Show SMILES CCn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C19H16N8O2/c1-2-26-11-13-15(24-26)22-18(23-19(28)20-12-7-4-3-5-8-12)27-17(13)21-16(25-27)14-9-6-10-29-14/h3-11H,2H2,1H3,(H2,20,22,23,24,28)
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0.180n/an/an/an/an/an/an/an/a



Università di Padova

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A3 receptor


J Med Chem 48: 152-62 (2005)


Article DOI: 10.1021/jm049662f
BindingDB Entry DOI: 10.7270/Q2183609
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50094692
PNG
(1-(9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]qui...)
Show SMILES Clc1cccc(NC(=O)Nc2nc3ccc(Cl)cc3c3nc(nn23)-c2ccco2)c1
Show InChI InChI=1S/C20H12Cl2N6O2/c21-11-3-1-4-13(9-11)23-20(29)26-19-24-15-7-6-12(22)10-14(15)18-25-17(27-28(18)19)16-5-2-8-30-16/h1-10H,(H2,23,24,26,29)
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0.190n/an/an/an/an/an/an/an/a



Università di Padova

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A3 receptor


J Med Chem 48: 152-62 (2005)


Article DOI: 10.1021/jm049662f
BindingDB Entry DOI: 10.7270/Q2183609
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109455
PNG
(1-(4-Chloro-phenyl)-3-(8-ethyl-2-furan-2-yl-8H-pyr...)
Show SMILES CCn1cc2c(n1)nc(NC(=O)Nc1ccc(Cl)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C19H15ClN8O2/c1-2-27-10-13-15(25-27)23-18(24-19(29)21-12-7-5-11(20)6-8-12)28-17(13)22-16(26-28)14-4-3-9-30-14/h3-10H,2H2,1H3,(H2,21,23,24,25,29)
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0.200n/an/an/an/an/an/an/an/a



Università di Padova

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A3 receptor


J Med Chem 48: 152-62 (2005)


Article DOI: 10.1021/jm049662f
BindingDB Entry DOI: 10.7270/Q2183609
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50094691
PNG
(1-(2-(furan-2-yl)-8-methyl-8H-pyrazolo[4,3-e][1,2,...)
Show SMILES COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(nn23)-c2ccco2)cc1
Show InChI InChI=1S/C19H16N8O3/c1-26-10-13-15(24-26)22-18(23-19(28)20-11-5-7-12(29-2)8-6-11)27-17(13)21-16(25-27)14-4-3-9-30-14/h3-10H,1-2H3,(H2,20,22,23,24,28)
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0.200n/an/an/an/an/an/an/an/a



Università di Padova

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A3 receptor


J Med Chem 48: 152-62 (2005)


Article DOI: 10.1021/jm049662f
BindingDB Entry DOI: 10.7270/Q2183609
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109438
PNG
(1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...)
Show SMILES CCCCn1cc2c(n1)nc(NC(=O)Nc1ccc(C)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C22H22N8O2/c1-3-4-11-29-13-16-18(27-29)25-21(26-22(31)23-15-9-7-14(2)8-10-15)30-20(16)24-19(28-30)17-6-5-12-32-17/h5-10,12-13H,3-4,11H2,1-2H3,(H2,23,25,26,27,31)
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0.210n/an/an/an/an/an/an/an/a



Università di Padova

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A3 receptor


J Med Chem 48: 152-62 (2005)


Article DOI: 10.1021/jm049662f
BindingDB Entry DOI: 10.7270/Q2183609
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109456
PNG
(1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...)
Show SMILES CCCCn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C21H20N8O2/c1-2-3-11-28-13-15-17(26-28)24-20(25-21(30)22-14-8-5-4-6-9-14)29-19(15)23-18(27-29)16-10-7-12-31-16/h4-10,12-13H,2-3,11H2,1H3,(H2,22,24,25,26,30)
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0.210n/an/an/an/an/an/an/an/a



Università di Padova

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A3 receptor


J Med Chem 48: 152-62 (2005)


Article DOI: 10.1021/jm049662f
BindingDB Entry DOI: 10.7270/Q2183609
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109441
PNG
(1-(benzo[d][1,3]dioxol-5-yl)-3-(2-(furan-2-yl)-8-m...)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc3OCOc3c1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C19H14N8O4/c1-26-8-11-15(24-26)22-18(27-17(11)21-16(25-27)13-3-2-6-29-13)23-19(28)20-10-4-5-12-14(7-10)31-9-30-12/h2-8H,9H2,1H3,(H2,20,22,23,24,28)
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0.240n/an/an/an/an/an/an/an/a



Università di Padova

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A3 receptor


J Med Chem 48: 152-62 (2005)


Article DOI: 10.1021/jm049662f
BindingDB Entry DOI: 10.7270/Q2183609
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109475
PNG
(1-(benzo[d][1,3]dioxol-5-yl)-3-(8-ethyl-2-(furan-2...)
Show SMILES CCn1cc2c(n1)nc(NC(=O)Nc1ccc3OCOc3c1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C20H16N8O4/c1-2-27-9-12-16(25-27)23-19(28-18(12)22-17(26-28)14-4-3-7-30-14)24-20(29)21-11-5-6-13-15(8-11)32-10-31-13/h3-9H,2,10H2,1H3,(H2,21,23,24,25,29)
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0.270n/an/an/an/an/an/an/an/a



Università di Padova

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A3 receptor


J Med Chem 48: 152-62 (2005)


Article DOI: 10.1021/jm049662f
BindingDB Entry DOI: 10.7270/Q2183609
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109462
PNG
(1-(4-Fluoro-phenyl)-3-(2-furan-2-yl-8-propyl-8H-py...)
Show SMILES CCCn1cc2c(n1)nc(NC(=O)Nc1ccc(F)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C20H17FN8O2/c1-2-9-28-11-14-16(26-28)24-19(25-20(30)22-13-7-5-12(21)6-8-13)29-18(14)23-17(27-29)15-4-3-10-31-15/h3-8,10-11H,2,9H2,1H3,(H2,22,24,25,26,30)
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0.290n/an/an/an/an/an/an/an/a



Università di Padova

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A3 receptor


J Med Chem 48: 152-62 (2005)


Article DOI: 10.1021/jm049662f
BindingDB Entry DOI: 10.7270/Q2183609
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50163020
PNG
((1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-chlo...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc12
Show InChI InChI=1/C20H20Cl2N6O3/c1-23-18(31)20-6-11(20)13(14(29)15(20)30)28-8-25-12-16(26-19(22)27-17(12)28)24-7-9-3-2-4-10(21)5-9/h2-5,8,11,13-15,29-30H,6-7H2,1H3,(H,23,31)(H,24,26,27)/t11-,13-,14+,15+,20+/s2
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0.290n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109454
PNG
(1-(4-Chloro-phenyl)-3-(2-furan-2-yl-8-methyl-8H-py...)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(Cl)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C18H13ClN8O2/c1-26-9-12-14(24-26)22-17(23-18(28)20-11-6-4-10(19)5-7-11)27-16(12)21-15(25-27)13-3-2-8-29-13/h2-9H,1H3,(H2,20,22,23,24,28)
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0.290n/an/an/an/an/an/an/an/a



Università di Padova

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A3 receptor


J Med Chem 48: 152-62 (2005)


Article DOI: 10.1021/jm049662f
BindingDB Entry DOI: 10.7270/Q2183609
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109480
PNG
(1-(2-Chloro-phenyl)-3-(8-ethyl-2-furan-2-yl-8H-pyr...)
Show SMILES CCn1cc2c(n1)nc(NC(=O)Nc1ccccc1Cl)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C19H15ClN8O2/c1-2-27-10-11-15(25-27)23-18(24-19(29)21-13-7-4-3-6-12(13)20)28-17(11)22-16(26-28)14-8-5-9-30-14/h3-10H,2H2,1H3,(H2,21,23,24,25,29)
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0.300n/an/an/an/an/an/an/an/a



Università di Padova

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A3 receptor


J Med Chem 48: 152-62 (2005)


Article DOI: 10.1021/jm049662f
BindingDB Entry DOI: 10.7270/Q2183609
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109446
PNG
(1-(benzo[d][1,3]dioxol-5-yl)-3-(2-(furan-2-yl)-8-p...)
Show SMILES CCCn1cc2c(n1)nc(NC(=O)Nc1ccc3OCOc3c1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C21H18N8O4/c1-2-7-28-10-13-17(26-28)24-20(29-19(13)23-18(27-29)15-4-3-8-31-15)25-21(30)22-12-5-6-14-16(9-12)33-11-32-14/h3-6,8-10H,2,7,11H2,1H3,(H2,22,24,25,26,30)
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0.300n/an/an/an/an/an/an/an/a



Università di Padova

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A3 receptor


J Med Chem 48: 152-62 (2005)


Article DOI: 10.1021/jm049662f
BindingDB Entry DOI: 10.7270/Q2183609
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50051234
PNG
(2-(furan-2-yl)-8-phenethyl-8H-pyrazolo[4,3-e][1,2,...)
Show SMILES Nc1nc2nn(CCc3ccccc3)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C18H15N7O/c19-18-21-15-13(11-24(22-15)9-8-12-5-2-1-3-6-12)17-20-16(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,21,22)
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MMDB

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0.310n/an/an/an/an/an/an/an/a



Università degli Studi di Trieste

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM-241,385 from human adenosine A2A receptors expressed in HEK-293 cells


J Med Chem 46: 4287-96 (2003)


Article DOI: 10.1021/jm030852k
BindingDB Entry DOI: 10.7270/Q2348JRF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109472
PNG
(1-(2-(furan-2-yl)-8-methyl-8H-pyrazolo[4,3-e][1,2,...)
Show SMILES Cc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(nn23)-c2ccco2)cc1
Show InChI InChI=1S/C19H16N8O2/c1-11-5-7-12(8-6-11)20-19(28)23-18-22-15-13(10-26(2)24-15)17-21-16(25-27(17)18)14-4-3-9-29-14/h3-10H,1-2H3,(H2,20,22,23,24,28)
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0.310n/an/an/an/an/an/an/an/a



Università di Padova

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A3 receptor


J Med Chem 48: 152-62 (2005)


Article DOI: 10.1021/jm049662f
BindingDB Entry DOI: 10.7270/Q2183609
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50094687
PNG
(1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...)
Show SMILES CCCCn1cc2c(n1)nc(NC(=O)Nc1ccc(OC)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C22H22N8O3/c1-3-4-11-29-13-16-18(27-29)25-21(26-22(31)23-14-7-9-15(32-2)10-8-14)30-20(16)24-19(28-30)17-6-5-12-33-17/h5-10,12-13H,3-4,11H2,1-2H3,(H2,23,25,26,27,31)
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0.320n/an/an/an/an/an/an/an/a



Università di Padova

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A3 receptor


J Med Chem 48: 152-62 (2005)


Article DOI: 10.1021/jm049662f
BindingDB Entry DOI: 10.7270/Q2183609
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109434
PNG
(1-(4-Fluoro-phenyl)-3-(2-furan-2-yl-8-methyl-8H-py...)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(F)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C18H13FN8O2/c1-26-9-12-14(24-26)22-17(23-18(28)20-11-6-4-10(19)5-7-11)27-16(12)21-15(25-27)13-3-2-8-29-13/h2-9H,1H3,(H2,20,22,23,24,28)
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0.340n/an/an/an/an/an/an/an/a



Università di Padova

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A3 receptor


J Med Chem 48: 152-62 (2005)


Article DOI: 10.1021/jm049662f
BindingDB Entry DOI: 10.7270/Q2183609
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50379109
PNG
(CHEMBL2012678)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(N[C@H]3C[C@H]4CC[C@H]3C4)nc(Cl)nc12
Show InChI InChI=1/C18H22ClN5O2/c19-18-22-16(21-11-4-7-1-2-8(11)3-7)12-17(23-18)24(6-20-12)13-9-5-10(9)14(25)15(13)26/h6-11,13-15,25-26H,1-5H2,(H,21,22,23)/t7-,8-,9-,10+,11-,13+,14+,15-/s2
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0.340n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA from rat forebrain adenosine receptor-1


ACS Med Chem Lett 2: 626-631 (2011)


Article DOI: 10.1021/ml200114q
BindingDB Entry DOI: 10.7270/Q2MG7QGN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109489
PNG
(1-(2-(furan-2-yl)-8-propyl-8H-pyrazolo[4,3-e][1,2,...)
Show SMILES CCCn1cc2c(n1)nc(NC(=O)Nc1ccccc1OC)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C21H20N8O3/c1-3-10-28-12-13-17(26-28)24-20(25-21(30)22-14-7-4-5-8-15(14)31-2)29-19(13)23-18(27-29)16-9-6-11-32-16/h4-9,11-12H,3,10H2,1-2H3,(H2,22,24,25,26,30)
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0.340n/an/an/an/an/an/an/an/a



Università di Padova

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A3 receptor


J Med Chem 48: 152-62 (2005)


Article DOI: 10.1021/jm049662f
BindingDB Entry DOI: 10.7270/Q2183609
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109458
PNG
(1-(4-Chloro-phenyl)-3-(2-furan-2-yl-8-propyl-8H-py...)
Show SMILES CCCn1cc2c(n1)nc(NC(=O)Nc1ccc(Cl)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C20H17ClN8O2/c1-2-9-28-11-14-16(26-28)24-19(25-20(30)22-13-7-5-12(21)6-8-13)29-18(14)23-17(27-29)15-4-3-10-31-15/h3-8,10-11H,2,9H2,1H3,(H2,22,24,25,26,30)
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0.340n/an/an/an/an/an/an/an/a



Università di Padova

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A3 receptor


J Med Chem 48: 152-62 (2005)


Article DOI: 10.1021/jm049662f
BindingDB Entry DOI: 10.7270/Q2183609
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109437
PNG
(1-(4-Bromo-phenyl)-3-(8-ethyl-2-furan-2-yl-8H-pyra...)
Show SMILES CCn1cc2c(n1)nc(NC(=O)Nc1ccc(Br)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C19H15BrN8O2/c1-2-27-10-13-15(25-27)23-18(24-19(29)21-12-7-5-11(20)6-8-12)28-17(13)22-16(26-28)14-4-3-9-30-14/h3-10H,2H2,1H3,(H2,21,23,24,25,29)
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0.370n/an/an/an/an/an/an/an/a



Università di Padova

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A3 receptor


J Med Chem 48: 152-62 (2005)


Article DOI: 10.1021/jm049662f
BindingDB Entry DOI: 10.7270/Q2183609
More data for this
Ligand-Target Pair
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