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Compile Data Set for Download or QSAR

Found 73 hits Enz. Inhib. hit(s) with all data for entry = 50047515   
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
Apelin receptor


(Homo sapiens)
BDBM50172383
PNG
(CHEMBL3809968)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C75H119N25O16S2/c1-40(2)34-50(94-67(110)54-21-13-30-98(54)69(112)49(26-33-118-6)92-66(109)53(38-117)96-61(104)46(19-11-28-84-74(78)79)90-60(103)45(18-10-27-83-73(76)77)91-62(105)48-24-25-57(101)88-48)65(108)93-51(36-44-37-82-39-86-44)64(107)87-42(5)59(102)89-47(20-12-29-85-75(80)81)63(106)97-58(41(3)4)71(114)99-31-14-22-55(99)68(111)95-52(35-43-16-8-7-9-17-43)70(113)100-32-15-23-56(100)72(115)116/h7-9,16-17,37,39-42,45-56,58,117H,10-15,18-36,38H2,1-6H3,(H,82,86)(H,87,107)(H,88,101)(H,89,102)(H,90,103)(H,91,105)(H,92,109)(H,93,108)(H,94,110)(H,95,111)(H,96,104)(H,97,106)(H,115,116)(H4,76,77,83)(H4,78,79,84)(H4,80,81,85)/t42-,45-,46-,47?,48?,49-,50-,51-,52-,53?,54-,55-,56-,58-/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting metho...


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172387
PNG
(CHEMBL3808761)
Show SMILES CCCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C76H121N25O17S/c1-6-7-19-49(92-67(111)54(39-119)97-61(105)46(21-12-29-85-75(79)80)89-60(104)45(20-11-28-84-74(77)78)90-62(106)48-26-27-58(103)88-48)70(114)99-31-14-23-55(99)68(112)94-50(34-41(2)3)64(108)93-51(36-44-37-83-40-87-44)65(109)96-53(38-102)66(110)91-47(22-13-30-86-76(81)82)63(107)98-59(42(4)5)72(116)100-32-15-24-56(100)69(113)95-52(35-43-17-9-8-10-18-43)71(115)101-33-16-25-57(101)73(117)118/h8-10,17-18,37,40-42,45-57,59,102,119H,6-7,11-16,19-36,38-39H2,1-5H3,(H,83,87)(H,88,103)(H,89,104)(H,90,106)(H,91,110)(H,92,111)(H,93,108)(H,94,112)(H,95,113)(H,96,109)(H,97,105)(H,98,107)(H,117,118)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)/t45-,46-,47?,48?,49?,50-,51-,52-,53-,54?,55-,56-,57-,59-/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting metho...


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172370
PNG
(CHEMBL3809767)
Show SMILES CSCCC(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(C)C)C(C)O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC1CSSCC(NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC1=O)C(=O)NC(CCSC)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCNC(N)=N)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C170H286N62O39S4/c1-86(2)70-109(214-136(243)96(36-19-21-55-171)202-132(239)98(38-23-57-192-164(176)177)204-134(241)100(40-25-59-194-166(180)181)207-142(249)106(53-68-272-14)211-158(265)131(92(13)234)228-150(257)112(73-89(7)8)215-148(255)116(78-127(175)237)221-157(264)129(90(9)10)226-156(263)123-47-31-65-230(123)159(266)107(44-29-63-198-170(188)189)212-140(247)104-50-52-128(238)201-104)143(250)208-101(41-26-60-195-167(182)183)135(242)203-97(37-20-22-56-172)137(244)217-114(76-95-80-191-85-200-95)147(254)219-115(77-126(174)236)149(256)225-120-83-275-274-82-119(224-139(246)103(43-28-62-197-169(186)187)205-133(240)99(39-24-58-193-165(178)179)206-141(248)105(49-51-125(173)235)210-144(251)110(71-87(3)4)216-153(120)260)152(259)213-108(54-69-273-15)160(267)229-64-30-45-121(229)154(261)220-111(72-88(5)6)145(252)218-113(75-94-79-190-84-199-94)146(253)209-102(42-27-61-196-168(184)185)138(245)223-118(81-233)151(258)227-130(91(11)12)162(269)231-66-32-46-122(231)155(262)222-117(74-93-34-17-16-18-35-93)161(268)232-67-33-48-124(232)163(270)271/h16-18,34-35,79-80,84-92,96-124,129-131,233-234H,19-33,36-78,81-83,171-172H2,1-15H3,(H2,173,235)(H2,174,236)(H2,175,237)(H,190,199)(H,191,200)(H,201,238)(H,202,239)(H,203,242)(H,204,241)(H,205,240)(H,206,248)(H,207,249)(H,208,250)(H,209,253)(H,210,251)(H,211,265)(H,212,247)(H,213,259)(H,214,243)(H,215,255)(H,216,260)(H,217,244)(H,218,252)(H,219,254)(H,220,261)(H,221,264)(H,222,262)(H,223,245)(H,224,246)(H,225,256)(H,226,263)(H,227,258)(H,228,257)(H,270,271)(H4,176,177,192)(H4,178,179,193)(H4,180,181,194)(H4,182,183,195)(H4,184,185,196)(H4,186,187,197)(H4,188,189,198)/t92?,96-,97-,98-,99-,100?,101-,102-,103-,104?,105?,106?,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118?,119-,120-,121-,122-,123-,124-,129-,130-,131-/m0/s1
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0.190n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting metho...


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172369
PNG
(CHEMBL3810388)
Show SMILES CSCCC(NC(=O)C1CSSCC(N)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C84H136N28O19S3/c1-44(2)35-55-71(120)101-53(25-26-64(86)114)69(118)99-50(19-11-28-94-82(87)88)67(116)98-51(20-12-29-95-83(89)90)68(117)108-60(42-134-133-41-49(85)66(115)103-55)75(124)102-54(27-34-132-7)78(127)110-31-14-22-61(110)76(125)105-56(36-45(3)4)72(121)104-57(38-48-39-93-43-97-48)73(122)107-59(40-113)74(123)100-52(21-13-30-96-84(91)92)70(119)109-65(46(5)6)80(129)111-32-15-23-62(111)77(126)106-58(37-47-17-9-8-10-18-47)79(128)112-33-16-24-63(112)81(130)131/h8-10,17-18,39,43-46,49-63,65,113H,11-16,19-38,40-42,85H2,1-7H3,(H2,86,114)(H,93,97)(H,98,116)(H,99,118)(H,100,123)(H,101,120)(H,102,124)(H,103,115)(H,104,121)(H,105,125)(H,106,126)(H,107,122)(H,108,117)(H,109,119)(H,130,131)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t49?,50-,51-,52?,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,65-/m0/s1
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0.230n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting metho...


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172368
PNG
(CHEMBL3809335)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(N)CS)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C84H138N28O19S3/c1-44(2)35-55(103-66(115)49(85)41-132)71(120)101-53(25-26-64(86)114)69(118)99-50(19-11-28-94-82(87)88)67(116)98-51(20-12-29-95-83(89)90)68(117)108-60(42-133)75(124)102-54(27-34-134-7)78(127)110-31-14-22-61(110)76(125)105-56(36-45(3)4)72(121)104-57(38-48-39-93-43-97-48)73(122)107-59(40-113)74(123)100-52(21-13-30-96-84(91)92)70(119)109-65(46(5)6)80(129)111-32-15-23-62(111)77(126)106-58(37-47-17-9-8-10-18-47)79(128)112-33-16-24-63(112)81(130)131/h8-10,17-18,39,43-46,49-63,65,113,132-133H,11-16,19-38,40-42,85H2,1-7H3,(H2,86,114)(H,93,97)(H,98,116)(H,99,118)(H,100,123)(H,101,120)(H,102,124)(H,103,115)(H,104,121)(H,105,125)(H,106,126)(H,107,122)(H,108,117)(H,109,119)(H,130,131)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t49?,50-,51-,52?,53-,54-,55-,56-,57-,58-,59-,60?,61-,62-,63-,65-/m0/s1
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0.340n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting metho...


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172388
PNG
(CHEMBL3809291)
Show SMILES CSCCC(NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C75H119N25O18S/c1-40(2)33-49(93-67(112)54-20-12-29-98(54)69(114)48(25-32-119-5)91-66(111)53(38-102)95-60(105)45(18-10-27-84-74(78)79)88-59(104)44(17-9-26-83-73(76)77)89-61(106)47-23-24-57(103)87-47)63(108)92-50(35-43-36-82-39-86-43)64(109)96-52(37-101)65(110)90-46(19-11-28-85-75(80)81)62(107)97-58(41(3)4)71(116)99-30-13-21-55(99)68(113)94-51(34-42-15-7-6-8-16-42)70(115)100-31-14-22-56(100)72(117)118/h6-8,15-16,36,39-41,44-56,58,101-102H,9-14,17-35,37-38H2,1-5H3,(H,82,86)(H,87,103)(H,88,104)(H,89,106)(H,90,110)(H,91,111)(H,92,108)(H,93,112)(H,94,113)(H,95,105)(H,96,109)(H,97,107)(H,117,118)(H4,76,77,83)(H4,78,79,84)(H4,80,81,85)/t44-,45-,46?,47?,48-,49-,50-,51-,52-,53?,54-,55-,56-,58-/m0/s1
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0.370n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting metho...


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172371
PNG
(CHEMBL3809818)
Show SMILES CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C69H108N22O16S/c1-39(2)32-47(85-57(96)43(17-9-26-76-68(71)72)82-63(102)52-20-12-29-90(52)65(104)45(18-10-27-77-69(73)74)83-58(97)44-22-23-54(93)80-44)59(98)88-50(37-92)61(100)86-48(34-41-35-75-38-79-41)60(99)81-42(16-7-8-25-70)56(95)78-36-55(94)89-28-11-19-51(89)62(101)84-46(24-31-108-3)66(105)91-30-13-21-53(91)64(103)87-49(67(106)107)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,92H,7-13,16-34,36-37,70H2,1-3H3,(H,75,79)(H,78,95)(H,80,93)(H,81,99)(H,82,102)(H,83,97)(H,84,101)(H,85,96)(H,86,100)(H,87,103)(H,88,98)(H,106,107)(H4,71,72,76)(H4,73,74,77)/t42-,43-,44?,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
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0.370n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting metho...


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172390
PNG
(CHEMBL3809537)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C(C)N)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C73H119N25O16S2/c1-39(2)32-48(91-65(108)53-21-13-28-96(53)67(110)47(24-31-116-6)89-64(107)52(37-115)94-59(102)45(19-11-26-83-72(77)78)87-58(101)44(86-57(100)41(5)74)18-10-25-82-71(75)76)61(104)90-49(34-43-35-81-38-85-43)62(105)93-51(36-99)63(106)88-46(20-12-27-84-73(79)80)60(103)95-56(40(3)4)69(112)97-29-14-22-54(97)66(109)92-50(33-42-16-8-7-9-17-42)68(111)98-30-15-23-55(98)70(113)114/h7-9,16-17,35,38-41,44-56,99,115H,10-15,18-34,36-37,74H2,1-6H3,(H,81,85)(H,86,100)(H,87,101)(H,88,106)(H,89,107)(H,90,104)(H,91,108)(H,92,109)(H,93,105)(H,94,102)(H,95,103)(H,113,114)(H4,75,76,82)(H4,77,78,83)(H4,79,80,84)/t41-,44+,45+,46?,47+,48+,49+,50+,51+,52?,53+,54+,55+,56+/m1/s1
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0.530n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting metho...


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172375
PNG
(CHEMBL3809149)
Show SMILES CSCCC(NC(=O)C(C)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C75H119N25O17S/c1-40(2)34-50(94-67(111)54-21-13-30-98(54)69(113)49(26-33-118-6)92-59(103)42(5)87-60(104)45(18-10-27-83-73(76)77)89-61(105)46(19-11-28-84-74(78)79)90-62(106)48-24-25-57(102)88-48)64(108)93-51(36-44-37-82-39-86-44)65(109)96-53(38-101)66(110)91-47(20-12-29-85-75(80)81)63(107)97-58(41(3)4)71(115)99-31-14-22-55(99)68(112)95-52(35-43-16-8-7-9-17-43)70(114)100-32-15-23-56(100)72(116)117/h7-9,16-17,37,39-42,45-56,58,101H,10-15,18-36,38H2,1-6H3,(H,82,86)(H,87,104)(H,88,102)(H,89,105)(H,90,106)(H,91,110)(H,92,103)(H,93,108)(H,94,111)(H,95,112)(H,96,109)(H,97,107)(H,116,117)(H4,76,77,83)(H4,78,79,84)(H4,80,81,85)/t42?,45-,46-,47?,48?,49-,50-,51-,52-,53-,54-,55-,56-,58-/m0/s1
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0.840n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting metho...


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172366
PNG
(CHEMBL3809739)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C75H119N25O17S2/c1-40(2)33-49(93-67(111)54-20-12-29-98(54)69(113)48(25-32-119-5)91-66(110)53(38-118)96-60(104)45(18-10-27-84-74(78)79)88-59(103)44(17-9-26-83-73(76)77)89-61(105)47-23-24-57(102)87-47)63(107)92-50(35-43-36-82-39-86-43)64(108)95-52(37-101)65(109)90-46(19-11-28-85-75(80)81)62(106)97-58(41(3)4)71(115)99-30-13-21-55(99)68(112)94-51(34-42-15-7-6-8-16-42)70(114)100-31-14-22-56(100)72(116)117/h6-8,15-16,36,39-41,44-56,58,101,118H,9-14,17-35,37-38H2,1-5H3,(H,82,86)(H,87,102)(H,88,103)(H,89,105)(H,90,109)(H,91,110)(H,92,107)(H,93,111)(H,94,112)(H,95,108)(H,96,104)(H,97,106)(H,116,117)(H4,76,77,83)(H4,78,79,84)(H4,80,81,85)/t44-,45-,46?,47-,48-,49-,50-,51-,52-,53?,54-,55-,56-,58-/m0/s1
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0.930n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting metho...


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172376
PNG
(CHEMBL3810012)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C73H115N25O17S/c1-38(2)31-47(91-65(109)52-20-12-28-96(52)67(111)40(5)85-64(108)51(36-116)94-58(102)44(18-10-26-82-72(76)77)87-57(101)43(17-9-25-81-71(74)75)88-59(103)46-23-24-55(100)86-46)61(105)90-48(33-42-34-80-37-84-42)62(106)93-50(35-99)63(107)89-45(19-11-27-83-73(78)79)60(104)95-56(39(3)4)69(113)97-29-13-21-53(97)66(110)92-49(32-41-15-7-6-8-16-41)68(112)98-30-14-22-54(98)70(114)115/h6-8,15-16,34,37-40,43-54,56,99,116H,9-14,17-33,35-36H2,1-5H3,(H,80,84)(H,85,108)(H,86,100)(H,87,101)(H,88,103)(H,89,107)(H,90,105)(H,91,109)(H,92,110)(H,93,106)(H,94,102)(H,95,104)(H,114,115)(H4,74,75,81)(H4,76,77,82)(H4,78,79,83)/t40-,43-,44-,45-,46?,47-,48-,49-,50-,51-,52-,53-,54-,56-/m0/s1
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3.40n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting metho...


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172377
PNG
(CHEMBL3809538)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C73H117N25O17S2/c1-38(2)31-48(91-57(101)40(5)85-58(102)47(24-30-117-6)90-66(110)52(36-116)95-60(104)44(18-11-26-82-72(76)77)87-59(103)43(17-10-25-81-71(74)75)88-61(105)46-22-23-55(100)86-46)63(107)92-49(33-42-34-80-37-84-42)64(108)94-51(35-99)65(109)89-45(19-12-27-83-73(78)79)62(106)96-56(39(3)4)69(113)97-28-13-20-53(97)67(111)93-50(32-41-15-8-7-9-16-41)68(112)98-29-14-21-54(98)70(114)115/h7-9,15-16,34,37-40,43-54,56,99,116H,10-14,17-33,35-36H2,1-6H3,(H,80,84)(H,85,102)(H,86,100)(H,87,103)(H,88,105)(H,89,109)(H,90,110)(H,91,101)(H,92,107)(H,93,111)(H,94,108)(H,95,104)(H,96,106)(H,114,115)(H4,74,75,81)(H4,76,77,82)(H4,78,79,83)/t40-,43-,44?,45?,46?,47-,48-,49-,50-,51-,52-,53-,54-,56-/m0/s1
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4n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting metho...


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172372
PNG
(CHEMBL3809136)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(C)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C72H112N22O17S2/c1-38(2)31-47(87-65(105)52-19-12-27-92(52)67(107)46(24-30-113-6)85-64(104)51(36-112)90-57(97)40(5)81-58(98)43(17-10-25-78-71(73)74)83-59(99)45-22-23-55(96)82-45)61(101)86-48(33-42-34-77-37-80-42)62(102)89-50(35-95)63(103)84-44(18-11-26-79-72(75)76)60(100)91-56(39(3)4)69(109)93-28-13-20-53(93)66(106)88-49(32-41-15-8-7-9-16-41)68(108)94-29-14-21-54(94)70(110)111/h7-9,15-16,34,37-40,43-54,56,95,112H,10-14,17-33,35-36H2,1-6H3,(H,77,80)(H,81,98)(H,82,96)(H,83,99)(H,84,103)(H,85,104)(H,86,101)(H,87,105)(H,88,106)(H,89,102)(H,90,97)(H,91,100)(H,110,111)(H4,73,74,78)(H4,75,76,79)/t40-,43-,44-,45?,46-,47-,48-,49-,50-,51-,52-,53-,54?,56-/m0/s1
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6.80n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting metho...


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172391
PNG
(CHEMBL3809768)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(C)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C72H112N22O17S2/c1-38(2)31-47(87-65(105)52-19-12-27-92(52)67(107)46(24-30-113-6)85-64(104)51(36-112)90-59(99)43(17-10-25-78-71(73)74)83-57(97)40(5)81-58(98)45-22-23-55(96)82-45)61(101)86-48(33-42-34-77-37-80-42)62(102)89-50(35-95)63(103)84-44(18-11-26-79-72(75)76)60(100)91-56(39(3)4)69(109)93-28-13-20-53(93)66(106)88-49(32-41-15-8-7-9-16-41)68(108)94-29-14-21-54(94)70(110)111/h7-9,15-16,34,37-40,43-54,56,95,112H,10-14,17-33,35-36H2,1-6H3,(H,77,80)(H,81,98)(H,82,96)(H,83,97)(H,84,103)(H,85,104)(H,86,101)(H,87,105)(H,88,106)(H,89,102)(H,90,99)(H,91,100)(H,110,111)(H4,73,74,78)(H4,75,76,79)/t40-,43-,44?,45?,46-,47-,48-,49-,50-,51?,52-,53-,54-,56-/m0/s1
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8.40n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting metho...


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172363
PNG
(CHEMBL3808736)
Show SMILES CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C73H117N25O17S2/c1-38(2)31-48(92-66(110)53-20-13-28-97(53)68(112)47(24-30-117-6)90-65(109)52(36-116)95-58(102)44(18-11-26-82-72(76)77)87-57(101)43(17-10-25-81-71(74)75)88-59(103)46-22-23-55(100)86-46)62(106)91-50(33-42-34-80-37-84-42)63(107)94-51(35-99)64(108)89-45(19-12-27-83-73(78)79)60(104)96-56(39(3)4)69(113)98-29-14-21-54(98)67(111)93-49(32-41-15-8-7-9-16-41)61(105)85-40(5)70(114)115/h7-9,15-16,34,37-40,43-54,56,99,116H,10-14,17-33,35-36H2,1-6H3,(H,80,84)(H,85,105)(H,86,100)(H,87,101)(H,88,103)(H,89,108)(H,90,109)(H,91,106)(H,92,110)(H,93,111)(H,94,107)(H,95,102)(H,96,104)(H,114,115)(H4,74,75,81)(H4,76,77,82)(H4,78,79,83)/t40-,43-,44-,45-,46?,47-,48-,49-,50-,51-,52-,53-,54-,56-/m0/s1
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11n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting metho...


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172365
PNG
(CHEMBL3809035)
Show SMILES CSCCC(NC(=O)C(N)CS)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C58H90N16O13S2/c1-32(2)25-39(68-52(81)43-16-10-21-72(43)54(83)38(19-24-89-5)66-47(76)36(59)30-88)49(78)67-40(27-35-28-62-31-64-35)50(79)70-42(29-75)51(80)65-37(15-9-20-63-58(60)61)48(77)71-46(33(3)4)56(85)73-22-11-17-44(73)53(82)69-41(26-34-13-7-6-8-14-34)55(84)74-23-12-18-45(74)57(86)87/h6-8,13-14,28,31-33,36-46,75,88H,9-12,15-27,29-30,59H2,1-5H3,(H,62,64)(H,65,80)(H,66,76)(H,67,78)(H,68,81)(H,69,82)(H,70,79)(H,71,77)(H,86,87)(H4,60,61,63)/t36?,37?,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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14n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting metho...


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172386
PNG
(CHEMBL3808818)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C73H115N25O17S2/c1-39(2)32-48(92-65(109)54-20-12-29-97(54)68(112)47(24-31-117-4)90-64(108)52(37-116)95-59(103)45(18-10-27-83-73(78)79)87-58(102)44(17-9-26-82-72(76)77)88-60(104)46-22-23-56(100)86-46)61(105)91-49(34-42-35-80-38-84-42)62(106)94-51(36-99)63(107)89-43(16-8-25-81-71(74)75)57(101)85-40(3)67(111)96-28-11-19-53(96)66(110)93-50(33-41-14-6-5-7-15-41)69(113)98-30-13-21-55(98)70(114)115/h5-7,14-15,35,38-40,43-55,99,116H,8-13,16-34,36-37H2,1-4H3,(H,80,84)(H,85,101)(H,86,100)(H,87,102)(H,88,104)(H,89,107)(H,90,108)(H,91,105)(H,92,109)(H,93,110)(H,94,106)(H,95,103)(H,114,115)(H4,74,75,81)(H4,76,77,82)(H4,78,79,83)/t40-,43-,44-,45-,46?,47-,48-,49-,50-,51-,52?,53-,54-,55-/m0/s1
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20n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting metho...


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172378
PNG
(CHEMBL3809334)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C72H113N25O17S2/c1-38(2)55(68(112)96-29-12-20-52(96)65(109)91-48(32-40-14-6-5-7-15-40)67(111)97-30-13-21-53(97)69(113)114)94-60(104)44(18-10-27-82-72(77)78)88-62(106)49(35-98)92-61(105)47(33-41-34-79-37-83-41)90-56(100)39(3)84-64(108)51-19-11-28-95(51)66(110)46(24-31-116-4)89-63(107)50(36-115)93-58(102)43(17-9-26-81-71(75)76)86-57(101)42(16-8-25-80-70(73)74)87-59(103)45-22-23-54(99)85-45/h5-7,14-15,34,37-39,42-53,55,98,115H,8-13,16-33,35-36H2,1-4H3,(H,79,83)(H,84,108)(H,85,99)(H,86,101)(H,87,103)(H,88,106)(H,89,107)(H,90,100)(H,91,109)(H,92,105)(H,93,102)(H,94,104)(H,113,114)(H4,73,74,80)(H4,75,76,81)(H4,77,78,82)/t39-,42-,43-,44?,45?,46-,47-,48-,49-,50?,51-,52-,53-,55-/m0/s1
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20n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting metho...


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172389
PNG
(CHEMBL3808449)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(N)=O
Show InChI InChI=1S/C75H120N26O16S2/c1-40(2)33-49(94-68(113)55-21-13-30-100(55)70(115)48(25-32-119-5)92-67(112)53(38-118)97-61(106)45(18-10-27-85-74(79)80)89-60(105)44(17-9-26-84-73(77)78)90-62(107)47-23-24-57(103)88-47)64(109)93-50(35-43-36-83-39-87-43)65(110)96-52(37-102)66(111)91-46(19-11-28-86-75(81)82)63(108)98-58(41(3)4)72(117)101-31-14-22-56(101)69(114)95-51(34-42-15-7-6-8-16-42)71(116)99-29-12-20-54(99)59(76)104/h6-8,15-16,36,39-41,44-56,58,102,118H,9-14,17-35,37-38H2,1-5H3,(H2,76,104)(H,83,87)(H,88,103)(H,89,105)(H,90,107)(H,91,111)(H,92,112)(H,93,109)(H,94,113)(H,95,114)(H,96,110)(H,97,106)(H,98,108)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)/t44-,45-,46?,47?,48-,49-,50-,51-,52-,53?,54-,55-,56-,58-/m0/s1
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22n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting metho...


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172382
PNG
(CHEMBL3810194)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C72H117N23O17S2/c1-38(2)34-47(88-64(106)51-21-13-30-93(51)66(108)46(26-33-114-6)87-63(105)50(37-113)91-58(100)43(19-11-28-80-71(75)76)84-57(99)42(18-10-27-79-70(73)74)85-59(101)45-24-25-54(97)83-45)61(103)82-40(5)56(98)90-49(36-96)62(104)86-44(20-12-29-81-72(77)78)60(102)92-55(39(3)4)68(110)94-31-14-22-52(94)65(107)89-48(35-41-16-8-7-9-17-41)67(109)95-32-15-23-53(95)69(111)112/h7-9,16-17,38-40,42-53,55,96,113H,10-15,18-37H2,1-6H3,(H,82,103)(H,83,97)(H,84,99)(H,85,101)(H,86,104)(H,87,105)(H,88,106)(H,89,107)(H,90,98)(H,91,100)(H,92,102)(H,111,112)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/t40-,42-,43-,44?,45?,46-,47-,48-,49-,50?,51-,52-,53-,55-/m0/s1
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35n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting metho...


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172361
PNG
(CHEMBL3809707)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C73H117N25O17S2/c1-38(2)31-48(92-66(110)53-20-13-28-97(53)68(112)47(24-30-117-6)90-65(109)52(36-116)95-59(103)44(18-11-26-82-72(76)77)87-58(102)43(17-10-25-81-71(74)75)88-60(104)46-22-23-55(100)86-46)62(106)91-49(33-42-34-80-37-84-42)63(107)94-51(35-99)64(108)89-45(19-12-27-83-73(78)79)61(105)96-56(39(3)4)67(111)85-40(5)57(101)93-50(32-41-15-8-7-9-16-41)69(113)98-29-14-21-54(98)70(114)115/h7-9,15-16,34,37-40,43-54,56,99,116H,10-14,17-33,35-36H2,1-6H3,(H,80,84)(H,85,111)(H,86,100)(H,87,102)(H,88,104)(H,89,108)(H,90,109)(H,91,106)(H,92,110)(H,93,101)(H,94,107)(H,95,103)(H,96,105)(H,114,115)(H4,74,75,81)(H4,76,77,82)(H4,78,79,83)/t40-,43-,44-,45-,46?,47-,48-,49-,50-,51-,52-,53?,54-,56-/m0/s1
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48n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting metho...


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172362
PNG
(CHEMBL3809477)
Show SMILES CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C69H115N25O17S2/c1-35(2)29-44(88-62(106)49-17-10-25-92(49)64(108)43(21-28-113-6)86-60(104)47(33-112)90-54(98)40(14-8-23-78-68(72)73)83-53(97)39(13-7-22-77-67(70)71)84-55(99)42-19-20-51(96)82-42)57(101)87-45(30-38-31-76-34-80-38)58(102)89-46(32-95)59(103)85-41(15-9-24-79-69(74)75)56(100)91-52(36(3)4)65(109)93-26-11-16-48(93)61(105)81-37(5)63(107)94-27-12-18-50(94)66(110)111/h31,34-37,39-50,52,95,112H,7-30,32-33H2,1-6H3,(H,76,80)(H,81,105)(H,82,96)(H,83,97)(H,84,99)(H,85,103)(H,86,104)(H,87,101)(H,88,106)(H,89,102)(H,90,98)(H,91,100)(H,110,111)(H4,70,71,77)(H4,72,73,78)(H4,74,75,79)/t37-,39-,40-,41-,42?,43-,44-,45-,46-,47-,48-,49-,50-,52-/m0/s1
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49n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting metho...


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172385
PNG
(CHEMBL3809972)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C72H112N22O17S2/c1-38(2)31-47(87-65(105)52-19-12-27-92(52)67(107)46(24-30-113-6)85-64(104)51(36-112)90-59(99)44(18-11-26-79-72(75)76)83-58(98)43(17-10-25-78-71(73)74)84-60(100)45-22-23-55(96)82-45)61(101)86-48(33-42-34-77-37-80-42)62(102)89-50(35-95)63(103)81-40(5)57(97)91-56(39(3)4)69(109)93-28-13-20-53(93)66(106)88-49(32-41-15-8-7-9-16-41)68(108)94-29-14-21-54(94)70(110)111/h7-9,15-16,34,37-40,43-54,56,95,112H,10-14,17-33,35-36H2,1-6H3,(H,77,80)(H,81,103)(H,82,96)(H,83,98)(H,84,100)(H,85,104)(H,86,101)(H,87,105)(H,88,106)(H,89,102)(H,90,99)(H,91,97)(H,110,111)(H4,73,74,78)(H4,75,76,79)/t40?,43-,44-,45?,46-,47-,48-,49-,50-,51?,52-,53-,54-,56-/m0/s1
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164n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting metho...


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172372
PNG
(CHEMBL3809136)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(C)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C72H112N22O17S2/c1-38(2)31-47(87-65(105)52-19-12-27-92(52)67(107)46(24-30-113-6)85-64(104)51(36-112)90-57(97)40(5)81-58(98)43(17-10-25-78-71(73)74)83-59(99)45-22-23-55(96)82-45)61(101)86-48(33-42-34-77-37-80-42)62(102)89-50(35-95)63(103)84-44(18-11-26-79-72(75)76)60(100)91-56(39(3)4)69(109)93-28-13-20-53(93)66(106)88-49(32-41-15-8-7-9-16-41)68(108)94-29-14-21-54(94)70(110)111/h7-9,15-16,34,37-40,43-54,56,95,112H,10-14,17-33,35-36H2,1-6H3,(H,77,80)(H,81,98)(H,82,96)(H,83,99)(H,84,103)(H,85,104)(H,86,101)(H,87,105)(H,88,106)(H,89,102)(H,90,97)(H,91,100)(H,110,111)(H4,73,74,78)(H4,75,76,79)/t40-,43-,44-,45?,46-,47-,48-,49-,50-,51-,52-,53-,54?,56-/m0/s1
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n/an/an/an/a 338n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172371
PNG
(CHEMBL3809818)
Show SMILES CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C69H108N22O16S/c1-39(2)32-47(85-57(96)43(17-9-26-76-68(71)72)82-63(102)52-20-12-29-90(52)65(104)45(18-10-27-77-69(73)74)83-58(97)44-22-23-54(93)80-44)59(98)88-50(37-92)61(100)86-48(34-41-35-75-38-79-41)60(99)81-42(16-7-8-25-70)56(95)78-36-55(94)89-28-11-19-51(89)62(101)84-46(24-31-108-3)66(105)91-30-13-21-53(91)64(103)87-49(67(106)107)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,92H,7-13,16-34,36-37,70H2,1-3H3,(H,75,79)(H,78,95)(H,80,93)(H,81,99)(H,82,102)(H,83,97)(H,84,101)(H,85,96)(H,86,100)(H,87,103)(H,88,98)(H,106,107)(H4,71,72,76)(H4,73,74,77)/t42-,43-,44?,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
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n/an/an/an/a 1.90n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as dissociation of G-alpha-i1 protein after 5 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172376
PNG
(CHEMBL3810012)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C73H115N25O17S/c1-38(2)31-47(91-65(109)52-20-12-28-96(52)67(111)40(5)85-64(108)51(36-116)94-58(102)44(18-10-26-82-72(76)77)87-57(101)43(17-9-25-81-71(74)75)88-59(103)46-23-24-55(100)86-46)61(105)90-48(33-42-34-80-37-84-42)62(106)93-50(35-99)63(107)89-45(19-11-27-83-73(78)79)60(104)95-56(39(3)4)69(113)97-29-13-21-53(97)66(110)92-49(32-41-15-7-6-8-16-41)68(112)98-30-14-22-54(98)70(114)115/h6-8,15-16,34,37-40,43-54,56,99,116H,9-14,17-33,35-36H2,1-5H3,(H,80,84)(H,85,108)(H,86,100)(H,87,101)(H,88,103)(H,89,107)(H,90,105)(H,91,109)(H,92,110)(H,93,106)(H,94,102)(H,95,104)(H,114,115)(H4,74,75,81)(H4,76,77,82)(H4,78,79,83)/t40-,43-,44-,45-,46?,47-,48-,49-,50-,51-,52-,53-,54-,56-/m0/s1
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n/an/an/an/a 316n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172377
PNG
(CHEMBL3809538)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C73H117N25O17S2/c1-38(2)31-48(91-57(101)40(5)85-58(102)47(24-30-117-6)90-66(110)52(36-116)95-60(104)44(18-11-26-82-72(76)77)87-59(103)43(17-10-25-81-71(74)75)88-61(105)46-22-23-55(100)86-46)63(107)92-49(33-42-34-80-37-84-42)64(108)94-51(35-99)65(109)89-45(19-12-27-83-73(78)79)62(106)96-56(39(3)4)69(113)97-28-13-20-53(97)67(111)93-50(32-41-15-8-7-9-16-41)68(112)98-29-14-21-54(98)70(114)115/h7-9,15-16,34,37-40,43-54,56,99,116H,10-14,17-33,35-36H2,1-6H3,(H,80,84)(H,85,102)(H,86,100)(H,87,103)(H,88,105)(H,89,109)(H,90,110)(H,91,101)(H,92,107)(H,93,111)(H,94,108)(H,95,104)(H,96,106)(H,114,115)(H4,74,75,81)(H4,76,77,82)(H4,78,79,83)/t40-,43-,44?,45?,46?,47-,48-,49-,50-,51-,52-,53-,54-,56-/m0/s1
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n/an/an/an/a 326n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172378
PNG
(CHEMBL3809334)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C72H113N25O17S2/c1-38(2)55(68(112)96-29-12-20-52(96)65(109)91-48(32-40-14-6-5-7-15-40)67(111)97-30-13-21-53(97)69(113)114)94-60(104)44(18-10-27-82-72(77)78)88-62(106)49(35-98)92-61(105)47(33-41-34-79-37-83-41)90-56(100)39(3)84-64(108)51-19-11-28-95(51)66(110)46(24-31-116-4)89-63(107)50(36-115)93-58(102)43(17-9-26-81-71(75)76)86-57(101)42(16-8-25-80-70(73)74)87-59(103)45-22-23-54(99)85-45/h5-7,14-15,34,37-39,42-53,55,98,115H,8-13,16-33,35-36H2,1-4H3,(H,79,83)(H,84,108)(H,85,99)(H,86,101)(H,87,103)(H,88,106)(H,89,107)(H,90,100)(H,91,109)(H,92,105)(H,93,102)(H,94,104)(H,113,114)(H4,73,74,80)(H4,75,76,81)(H4,77,78,82)/t39-,42-,43-,44?,45?,46-,47-,48-,49-,50?,51-,52-,53-,55-/m0/s1
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n/an/an/an/a 942n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172382
PNG
(CHEMBL3810194)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C72H117N23O17S2/c1-38(2)34-47(88-64(106)51-21-13-30-93(51)66(108)46(26-33-114-6)87-63(105)50(37-113)91-58(100)43(19-11-28-80-71(75)76)84-57(99)42(18-10-27-79-70(73)74)85-59(101)45-24-25-54(97)83-45)61(103)82-40(5)56(98)90-49(36-96)62(104)86-44(20-12-29-81-72(77)78)60(102)92-55(39(3)4)68(110)94-31-14-22-52(94)65(107)89-48(35-41-16-8-7-9-17-41)67(109)95-32-15-23-53(95)69(111)112/h7-9,16-17,38-40,42-53,55,96,113H,10-15,18-37H2,1-6H3,(H,82,103)(H,83,97)(H,84,99)(H,85,101)(H,86,104)(H,87,105)(H,88,106)(H,89,107)(H,90,98)(H,91,100)(H,92,102)(H,111,112)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/t40-,42-,43-,44?,45?,46-,47-,48-,49-,50?,51-,52-,53-,55-/m0/s1
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n/an/an/an/a 1.73E+3n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172383
PNG
(CHEMBL3809968)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C75H119N25O16S2/c1-40(2)34-50(94-67(110)54-21-13-30-98(54)69(112)49(26-33-118-6)92-66(109)53(38-117)96-61(104)46(19-11-28-84-74(78)79)90-60(103)45(18-10-27-83-73(76)77)91-62(105)48-24-25-57(101)88-48)65(108)93-51(36-44-37-82-39-86-44)64(107)87-42(5)59(102)89-47(20-12-29-85-75(80)81)63(106)97-58(41(3)4)71(114)99-31-14-22-55(99)68(111)95-52(35-43-16-8-7-9-17-43)70(113)100-32-15-23-56(100)72(115)116/h7-9,16-17,37,39-42,45-56,58,117H,10-15,18-36,38H2,1-6H3,(H,82,86)(H,87,107)(H,88,101)(H,89,102)(H,90,103)(H,91,105)(H,92,109)(H,93,108)(H,94,110)(H,95,111)(H,96,104)(H,97,106)(H,115,116)(H4,76,77,83)(H4,78,79,84)(H4,80,81,85)/t42-,45-,46-,47?,48?,49-,50-,51-,52-,53?,54-,55-,56-,58-/m0/s1
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n/an/an/an/a 82n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172385
PNG
(CHEMBL3809972)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C72H112N22O17S2/c1-38(2)31-47(87-65(105)52-19-12-27-92(52)67(107)46(24-30-113-6)85-64(104)51(36-112)90-59(99)44(18-11-26-79-72(75)76)83-58(98)43(17-10-25-78-71(73)74)84-60(100)45-22-23-55(96)82-45)61(101)86-48(33-42-34-77-37-80-42)62(102)89-50(35-95)63(103)81-40(5)57(97)91-56(39(3)4)69(109)93-28-13-20-53(93)66(106)88-49(32-41-15-8-7-9-16-41)68(108)94-29-14-21-54(94)70(110)111/h7-9,15-16,34,37-40,43-54,56,95,112H,10-14,17-33,35-36H2,1-6H3,(H,77,80)(H,81,103)(H,82,96)(H,83,98)(H,84,100)(H,85,104)(H,86,101)(H,87,105)(H,88,106)(H,89,102)(H,90,99)(H,91,97)(H,110,111)(H4,73,74,78)(H4,75,76,79)/t40?,43-,44-,45?,46-,47-,48-,49-,50-,51?,52-,53-,54-,56-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172386
PNG
(CHEMBL3808818)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C73H115N25O17S2/c1-39(2)32-48(92-65(109)54-20-12-29-97(54)68(112)47(24-31-117-4)90-64(108)52(37-116)95-59(103)45(18-10-27-83-73(78)79)87-58(102)44(17-9-26-82-72(76)77)88-60(104)46-22-23-56(100)86-46)61(105)91-49(34-42-35-80-38-84-42)62(106)94-51(36-99)63(107)89-43(16-8-25-81-71(74)75)57(101)85-40(3)67(111)96-28-11-19-53(96)66(110)93-50(33-41-14-6-5-7-15-41)69(113)98-30-13-21-55(98)70(114)115/h5-7,14-15,35,38-40,43-55,99,116H,8-13,16-34,36-37H2,1-4H3,(H,80,84)(H,85,101)(H,86,100)(H,87,102)(H,88,104)(H,89,107)(H,90,108)(H,91,105)(H,92,109)(H,93,110)(H,94,106)(H,95,103)(H,114,115)(H4,74,75,81)(H4,76,77,82)(H4,78,79,83)/t40-,43-,44-,45-,46?,47-,48-,49-,50-,51-,52?,53-,54-,55-/m0/s1
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n/an/an/an/a 1.25E+3n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172361
PNG
(CHEMBL3809707)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C73H117N25O17S2/c1-38(2)31-48(92-66(110)53-20-13-28-97(53)68(112)47(24-30-117-6)90-65(109)52(36-116)95-59(103)44(18-11-26-82-72(76)77)87-58(102)43(17-10-25-81-71(74)75)88-60(104)46-22-23-55(100)86-46)62(106)91-49(33-42-34-80-37-84-42)63(107)94-51(35-99)64(108)89-45(19-12-27-83-73(78)79)61(105)96-56(39(3)4)67(111)85-40(5)57(101)93-50(32-41-15-8-7-9-16-41)69(113)98-29-14-21-54(98)70(114)115/h7-9,15-16,34,37-40,43-54,56,99,116H,10-14,17-33,35-36H2,1-6H3,(H,80,84)(H,85,111)(H,86,100)(H,87,102)(H,88,104)(H,89,108)(H,90,109)(H,91,106)(H,92,110)(H,93,101)(H,94,107)(H,95,103)(H,96,105)(H,114,115)(H4,74,75,81)(H4,76,77,82)(H4,78,79,83)/t40-,43-,44-,45-,46?,47-,48-,49-,50-,51-,52-,53?,54-,56-/m0/s1
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n/an/an/an/a 5.18E+3n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172362
PNG
(CHEMBL3809477)
Show SMILES CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C69H115N25O17S2/c1-35(2)29-44(88-62(106)49-17-10-25-92(49)64(108)43(21-28-113-6)86-60(104)47(33-112)90-54(98)40(14-8-23-78-68(72)73)83-53(97)39(13-7-22-77-67(70)71)84-55(99)42-19-20-51(96)82-42)57(101)87-45(30-38-31-76-34-80-38)58(102)89-46(32-95)59(103)85-41(15-9-24-79-69(74)75)56(100)91-52(36(3)4)65(109)93-26-11-16-48(93)61(105)81-37(5)63(107)94-27-12-18-50(94)66(110)111/h31,34-37,39-50,52,95,112H,7-30,32-33H2,1-6H3,(H,76,80)(H,81,105)(H,82,96)(H,83,97)(H,84,99)(H,85,103)(H,86,104)(H,87,101)(H,88,106)(H,89,102)(H,90,98)(H,91,100)(H,110,111)(H4,70,71,77)(H4,72,73,78)(H4,74,75,79)/t37-,39-,40-,41-,42?,43-,44-,45-,46-,47-,48-,49-,50-,52-/m0/s1
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n/an/an/an/a 3.65E+3n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172363
PNG
(CHEMBL3808736)
Show SMILES CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C73H117N25O17S2/c1-38(2)31-48(92-66(110)53-20-13-28-97(53)68(112)47(24-30-117-6)90-65(109)52(36-116)95-58(102)44(18-11-26-82-72(76)77)87-57(101)43(17-10-25-81-71(74)75)88-59(103)46-22-23-55(100)86-46)62(106)91-50(33-42-34-80-37-84-42)63(107)94-51(35-99)64(108)89-45(19-12-27-83-73(78)79)60(104)96-56(39(3)4)69(113)98-29-14-21-54(98)67(111)93-49(32-41-15-8-7-9-16-41)61(105)85-40(5)70(114)115/h7-9,15-16,34,37-40,43-54,56,99,116H,10-14,17-33,35-36H2,1-6H3,(H,80,84)(H,85,105)(H,86,100)(H,87,101)(H,88,103)(H,89,108)(H,90,109)(H,91,106)(H,92,110)(H,93,111)(H,94,107)(H,95,102)(H,96,104)(H,114,115)(H4,74,75,81)(H4,76,77,82)(H4,78,79,83)/t40-,43-,44-,45-,46?,47-,48-,49-,50-,51-,52-,53-,54-,56-/m0/s1
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n/an/an/an/a 266n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172365
PNG
(CHEMBL3809035)
Show SMILES CSCCC(NC(=O)C(N)CS)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C58H90N16O13S2/c1-32(2)25-39(68-52(81)43-16-10-21-72(43)54(83)38(19-24-89-5)66-47(76)36(59)30-88)49(78)67-40(27-35-28-62-31-64-35)50(79)70-42(29-75)51(80)65-37(15-9-20-63-58(60)61)48(77)71-46(33(3)4)56(85)73-22-11-17-44(73)53(82)69-41(26-34-13-7-6-8-14-34)55(84)74-23-12-18-45(74)57(86)87/h6-8,13-14,28,31-33,36-46,75,88H,9-12,15-27,29-30,59H2,1-5H3,(H,62,64)(H,65,80)(H,66,76)(H,67,78)(H,68,81)(H,69,82)(H,70,79)(H,71,77)(H,86,87)(H4,60,61,63)/t36?,37?,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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n/an/an/an/a 1.06E+3n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172366
PNG
(CHEMBL3809739)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C75H119N25O17S2/c1-40(2)33-49(93-67(111)54-20-12-29-98(54)69(113)48(25-32-119-5)91-66(110)53(38-118)96-60(104)45(18-10-27-84-74(78)79)88-59(103)44(17-9-26-83-73(76)77)89-61(105)47-23-24-57(102)87-47)63(107)92-50(35-43-36-82-39-86-43)64(108)95-52(37-101)65(109)90-46(19-11-28-85-75(80)81)62(106)97-58(41(3)4)71(115)99-30-13-21-55(99)68(112)94-51(34-42-15-7-6-8-16-42)70(114)100-31-14-22-56(100)72(116)117/h6-8,15-16,36,39-41,44-56,58,101,118H,9-14,17-35,37-38H2,1-5H3,(H,82,86)(H,87,102)(H,88,103)(H,89,105)(H,90,109)(H,91,110)(H,92,107)(H,93,111)(H,94,112)(H,95,108)(H,96,104)(H,97,106)(H,116,117)(H4,76,77,83)(H4,78,79,84)(H4,80,81,85)/t44-,45-,46?,47-,48-,49-,50-,51-,52-,53?,54-,55-,56-,58-/m0/s1
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n/an/an/an/a 166n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172368
PNG
(CHEMBL3809335)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(N)CS)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C84H138N28O19S3/c1-44(2)35-55(103-66(115)49(85)41-132)71(120)101-53(25-26-64(86)114)69(118)99-50(19-11-28-94-82(87)88)67(116)98-51(20-12-29-95-83(89)90)68(117)108-60(42-133)75(124)102-54(27-34-134-7)78(127)110-31-14-22-61(110)76(125)105-56(36-45(3)4)72(121)104-57(38-48-39-93-43-97-48)73(122)107-59(40-113)74(123)100-52(21-13-30-96-84(91)92)70(119)109-65(46(5)6)80(129)111-32-15-23-62(111)77(126)106-58(37-47-17-9-8-10-18-47)79(128)112-33-16-24-63(112)81(130)131/h8-10,17-18,39,43-46,49-63,65,113,132-133H,11-16,19-38,40-42,85H2,1-7H3,(H2,86,114)(H,93,97)(H,98,116)(H,99,118)(H,100,123)(H,101,120)(H,102,124)(H,103,115)(H,104,121)(H,105,125)(H,106,126)(H,107,122)(H,108,117)(H,109,119)(H,130,131)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t49?,50-,51-,52?,53-,54-,55-,56-,57-,58-,59-,60?,61-,62-,63-,65-/m0/s1
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n/an/an/an/a 106n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172369
PNG
(CHEMBL3810388)
Show SMILES CSCCC(NC(=O)C1CSSCC(N)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C84H136N28O19S3/c1-44(2)35-55-71(120)101-53(25-26-64(86)114)69(118)99-50(19-11-28-94-82(87)88)67(116)98-51(20-12-29-95-83(89)90)68(117)108-60(42-134-133-41-49(85)66(115)103-55)75(124)102-54(27-34-132-7)78(127)110-31-14-22-61(110)76(125)105-56(36-45(3)4)72(121)104-57(38-48-39-93-43-97-48)73(122)107-59(40-113)74(123)100-52(21-13-30-96-84(91)92)70(119)109-65(46(5)6)80(129)111-32-15-23-62(111)77(126)106-58(37-47-17-9-8-10-18-47)79(128)112-33-16-24-63(112)81(130)131/h8-10,17-18,39,43-46,49-63,65,113H,11-16,19-38,40-42,85H2,1-7H3,(H2,86,114)(H,93,97)(H,98,116)(H,99,118)(H,100,123)(H,101,120)(H,102,124)(H,103,115)(H,104,121)(H,105,125)(H,106,126)(H,107,122)(H,108,117)(H,109,119)(H,130,131)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t49?,50-,51-,52?,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,65-/m0/s1
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n/an/an/an/a 151n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172370
PNG
(CHEMBL3809767)
Show SMILES CSCCC(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(C)C)C(C)O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC1CSSCC(NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC1=O)C(=O)NC(CCSC)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCNC(N)=N)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C170H286N62O39S4/c1-86(2)70-109(214-136(243)96(36-19-21-55-171)202-132(239)98(38-23-57-192-164(176)177)204-134(241)100(40-25-59-194-166(180)181)207-142(249)106(53-68-272-14)211-158(265)131(92(13)234)228-150(257)112(73-89(7)8)215-148(255)116(78-127(175)237)221-157(264)129(90(9)10)226-156(263)123-47-31-65-230(123)159(266)107(44-29-63-198-170(188)189)212-140(247)104-50-52-128(238)201-104)143(250)208-101(41-26-60-195-167(182)183)135(242)203-97(37-20-22-56-172)137(244)217-114(76-95-80-191-85-200-95)147(254)219-115(77-126(174)236)149(256)225-120-83-275-274-82-119(224-139(246)103(43-28-62-197-169(186)187)205-133(240)99(39-24-58-193-165(178)179)206-141(248)105(49-51-125(173)235)210-144(251)110(71-87(3)4)216-153(120)260)152(259)213-108(54-69-273-15)160(267)229-64-30-45-121(229)154(261)220-111(72-88(5)6)145(252)218-113(75-94-79-190-84-199-94)146(253)209-102(42-27-61-196-168(184)185)138(245)223-118(81-233)151(258)227-130(91(11)12)162(269)231-66-32-46-122(231)155(262)222-117(74-93-34-17-16-18-35-93)161(268)232-67-33-48-124(232)163(270)271/h16-18,34-35,79-80,84-92,96-124,129-131,233-234H,19-33,36-78,81-83,171-172H2,1-15H3,(H2,173,235)(H2,174,236)(H2,175,237)(H,190,199)(H,191,200)(H,201,238)(H,202,239)(H,203,242)(H,204,241)(H,205,240)(H,206,248)(H,207,249)(H,208,250)(H,209,253)(H,210,251)(H,211,265)(H,212,247)(H,213,259)(H,214,243)(H,215,255)(H,216,260)(H,217,244)(H,218,252)(H,219,254)(H,220,261)(H,221,264)(H,222,262)(H,223,245)(H,224,246)(H,225,256)(H,226,263)(H,227,258)(H,228,257)(H,270,271)(H4,176,177,192)(H4,178,179,193)(H4,180,181,194)(H4,182,183,195)(H4,184,185,196)(H4,186,187,197)(H4,188,189,198)/t92?,96-,97-,98-,99-,100?,101-,102-,103-,104?,105?,106?,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118?,119-,120-,121-,122-,123-,124-,129-,130-,131-/m0/s1
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n/an/an/an/a 45n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172371
PNG
(CHEMBL3809818)
Show SMILES CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C69H108N22O16S/c1-39(2)32-47(85-57(96)43(17-9-26-76-68(71)72)82-63(102)52-20-12-29-90(52)65(104)45(18-10-27-77-69(73)74)83-58(97)44-22-23-54(93)80-44)59(98)88-50(37-92)61(100)86-48(34-41-35-75-38-79-41)60(99)81-42(16-7-8-25-70)56(95)78-36-55(94)89-28-11-19-51(89)62(101)84-46(24-31-108-3)66(105)91-30-13-21-53(91)64(103)87-49(67(106)107)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,92H,7-13,16-34,36-37,70H2,1-3H3,(H,75,79)(H,78,95)(H,80,93)(H,81,99)(H,82,102)(H,83,97)(H,84,101)(H,85,96)(H,86,100)(H,87,103)(H,88,98)(H,106,107)(H4,71,72,76)(H4,73,74,77)/t42-,43-,44?,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
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n/an/an/an/a 68n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172387
PNG
(CHEMBL3808761)
Show SMILES CCCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C76H121N25O17S/c1-6-7-19-49(92-67(111)54(39-119)97-61(105)46(21-12-29-85-75(79)80)89-60(104)45(20-11-28-84-74(77)78)90-62(106)48-26-27-58(103)88-48)70(114)99-31-14-23-55(99)68(112)94-50(34-41(2)3)64(108)93-51(36-44-37-83-40-87-44)65(109)96-53(38-102)66(110)91-47(22-13-30-86-76(81)82)63(107)98-59(42(4)5)72(116)100-32-15-24-56(100)69(113)95-52(35-43-17-9-8-10-18-43)71(115)101-33-16-25-57(101)73(117)118/h8-10,17-18,37,40-42,45-57,59,102,119H,6-7,11-16,19-36,38-39H2,1-5H3,(H,83,87)(H,88,103)(H,89,104)(H,90,106)(H,91,110)(H,92,111)(H,93,108)(H,94,112)(H,95,113)(H,96,109)(H,97,105)(H,98,107)(H,117,118)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)/t45-,46-,47?,48?,49?,50-,51-,52-,53-,54?,55-,56-,57-,59-/m0/s1
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n/an/an/an/a 9.20n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as dissociation of G-alpha-i1 protein after 5 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172388
PNG
(CHEMBL3809291)
Show SMILES CSCCC(NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C75H119N25O18S/c1-40(2)33-49(93-67(112)54-20-12-29-98(54)69(114)48(25-32-119-5)91-66(111)53(38-102)95-60(105)45(18-10-27-84-74(78)79)88-59(104)44(17-9-26-83-73(76)77)89-61(106)47-23-24-57(103)87-47)63(108)92-50(35-43-36-82-39-86-43)64(109)96-52(37-101)65(110)90-46(19-11-28-85-75(80)81)62(107)97-58(41(3)4)71(116)99-30-13-21-55(99)68(113)94-51(34-42-15-7-6-8-16-42)70(115)100-31-14-22-56(100)72(117)118/h6-8,15-16,36,39-41,44-56,58,101-102H,9-14,17-35,37-38H2,1-5H3,(H,82,86)(H,87,103)(H,88,104)(H,89,106)(H,90,110)(H,91,111)(H,92,108)(H,93,112)(H,94,113)(H,95,105)(H,96,109)(H,97,107)(H,117,118)(H4,76,77,83)(H4,78,79,84)(H4,80,81,85)/t44-,45-,46?,47?,48-,49-,50-,51-,52-,53?,54-,55-,56-,58-/m0/s1
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n/an/an/an/a 6.5n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as dissociation of G-alpha-i1 protein after 5 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172389
PNG
(CHEMBL3808449)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(N)=O
Show InChI InChI=1S/C75H120N26O16S2/c1-40(2)33-49(94-68(113)55-21-13-30-100(55)70(115)48(25-32-119-5)92-67(112)53(38-118)97-61(106)45(18-10-27-85-74(79)80)89-60(105)44(17-9-26-84-73(77)78)90-62(107)47-23-24-57(103)88-47)64(109)93-50(35-43-36-83-39-87-43)65(110)96-52(37-102)66(111)91-46(19-11-28-86-75(81)82)63(108)98-58(41(3)4)72(117)101-31-14-22-56(101)69(114)95-51(34-42-15-7-6-8-16-42)71(116)99-29-12-20-54(99)59(76)104/h6-8,15-16,36,39-41,44-56,58,102,118H,9-14,17-35,37-38H2,1-5H3,(H2,76,104)(H,83,87)(H,88,103)(H,89,105)(H,90,107)(H,91,111)(H,92,112)(H,93,109)(H,94,113)(H,95,114)(H,96,110)(H,97,106)(H,98,108)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)/t44-,45-,46?,47?,48-,49-,50-,51-,52-,53?,54-,55-,56-,58-/m0/s1
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n/an/an/an/a 20n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as dissociation of G-alpha-i1 protein after 5 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172390
PNG
(CHEMBL3809537)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C(C)N)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C73H119N25O16S2/c1-39(2)32-48(91-65(108)53-21-13-28-96(53)67(110)47(24-31-116-6)89-64(107)52(37-115)94-59(102)45(19-11-26-83-72(77)78)87-58(101)44(86-57(100)41(5)74)18-10-25-82-71(75)76)61(104)90-49(34-43-35-81-38-85-43)62(105)93-51(36-99)63(106)88-46(20-12-27-84-73(79)80)60(103)95-56(40(3)4)69(112)97-29-14-22-54(97)66(109)92-50(33-42-16-8-7-9-17-42)68(111)98-30-15-23-55(98)70(113)114/h7-9,16-17,35,38-41,44-56,99,115H,10-15,18-34,36-37,74H2,1-6H3,(H,81,85)(H,86,100)(H,87,101)(H,88,106)(H,89,107)(H,90,104)(H,91,108)(H,92,109)(H,93,105)(H,94,102)(H,95,103)(H,113,114)(H4,75,76,82)(H4,77,78,83)(H4,79,80,84)/t41-,44+,45+,46?,47+,48+,49+,50+,51+,52?,53+,54+,55+,56+/m1/s1
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n/an/an/an/a 13n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as dissociation of G-alpha-i1 protein after 5 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172391
PNG
(CHEMBL3809768)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(C)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C72H112N22O17S2/c1-38(2)31-47(87-65(105)52-19-12-27-92(52)67(107)46(24-30-113-6)85-64(104)51(36-112)90-59(99)43(17-10-25-78-71(73)74)83-57(97)40(5)81-58(98)45-22-23-55(96)82-45)61(101)86-48(33-42-34-77-37-80-42)62(102)89-50(35-95)63(103)84-44(18-11-26-79-72(75)76)60(100)91-56(39(3)4)69(109)93-28-13-20-53(93)66(106)88-49(32-41-15-8-7-9-16-41)68(108)94-29-14-21-54(94)70(110)111/h7-9,15-16,34,37-40,43-54,56,95,112H,10-14,17-33,35-36H2,1-6H3,(H,77,80)(H,81,98)(H,82,96)(H,83,97)(H,84,103)(H,85,104)(H,86,101)(H,87,105)(H,88,106)(H,89,102)(H,90,99)(H,91,100)(H,110,111)(H4,73,74,78)(H4,75,76,79)/t40-,43-,44?,45?,46-,47-,48-,49-,50-,51?,52-,53-,54-,56-/m0/s1
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n/an/an/an/a 16n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as dissociation of G-alpha-i1 protein after 5 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172391
PNG
(CHEMBL3809768)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(C)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C72H112N22O17S2/c1-38(2)31-47(87-65(105)52-19-12-27-92(52)67(107)46(24-30-113-6)85-64(104)51(36-112)90-59(99)43(17-10-25-78-71(73)74)83-57(97)40(5)81-58(98)45-22-23-55(96)82-45)61(101)86-48(33-42-34-77-37-80-42)62(102)89-50(35-95)63(103)84-44(18-11-26-79-72(75)76)60(100)91-56(39(3)4)69(109)93-28-13-20-53(93)66(106)88-49(32-41-15-8-7-9-16-41)68(108)94-29-14-21-54(94)70(110)111/h7-9,15-16,34,37-40,43-54,56,95,112H,10-14,17-33,35-36H2,1-6H3,(H,77,80)(H,81,98)(H,82,96)(H,83,97)(H,84,103)(H,85,104)(H,86,101)(H,87,105)(H,88,106)(H,89,102)(H,90,99)(H,91,100)(H,110,111)(H4,73,74,78)(H4,75,76,79)/t40-,43-,44?,45?,46-,47-,48-,49-,50-,51?,52-,53-,54-,56-/m0/s1
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n/an/an/an/a 484n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172390
PNG
(CHEMBL3809537)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C(C)N)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C73H119N25O16S2/c1-39(2)32-48(91-65(108)53-21-13-28-96(53)67(110)47(24-31-116-6)89-64(107)52(37-115)94-59(102)45(19-11-26-83-72(77)78)87-58(101)44(86-57(100)41(5)74)18-10-25-82-71(75)76)61(104)90-49(34-43-35-81-38-85-43)62(105)93-51(36-99)63(106)88-46(20-12-27-84-73(79)80)60(103)95-56(40(3)4)69(112)97-29-14-22-54(97)66(109)92-50(33-42-16-8-7-9-17-42)68(111)98-30-15-23-55(98)70(113)114/h7-9,16-17,35,38-41,44-56,99,115H,10-15,18-34,36-37,74H2,1-6H3,(H,81,85)(H,86,100)(H,87,101)(H,88,106)(H,89,107)(H,90,104)(H,91,108)(H,92,109)(H,93,105)(H,94,102)(H,95,103)(H,113,114)(H4,75,76,82)(H4,77,78,83)(H4,79,80,84)/t41-,44+,45+,46?,47+,48+,49+,50+,51+,52?,53+,54+,55+,56+/m1/s1
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n/an/an/an/a 138n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172389
PNG
(CHEMBL3808449)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(N)=O
Show InChI InChI=1S/C75H120N26O16S2/c1-40(2)33-49(94-68(113)55-21-13-30-100(55)70(115)48(25-32-119-5)92-67(112)53(38-118)97-61(106)45(18-10-27-85-74(79)80)89-60(105)44(17-9-26-84-73(77)78)90-62(107)47-23-24-57(103)88-47)64(109)93-50(35-43-36-83-39-87-43)65(110)96-52(37-102)66(111)91-46(19-11-28-86-75(81)82)63(108)98-58(41(3)4)72(117)101-31-14-22-56(101)69(114)95-51(34-42-15-7-6-8-16-42)71(116)99-29-12-20-54(99)59(76)104/h6-8,15-16,36,39-41,44-56,58,102,118H,9-14,17-35,37-38H2,1-5H3,(H2,76,104)(H,83,87)(H,88,103)(H,89,105)(H,90,107)(H,91,111)(H,92,112)(H,93,109)(H,94,113)(H,95,114)(H,96,110)(H,97,106)(H,98,108)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)/t44-,45-,46?,47?,48-,49-,50-,51-,52-,53?,54-,55-,56-,58-/m0/s1
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n/an/an/an/a 1.42E+3n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172388
PNG
(CHEMBL3809291)
Show SMILES CSCCC(NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C75H119N25O18S/c1-40(2)33-49(93-67(112)54-20-12-29-98(54)69(114)48(25-32-119-5)91-66(111)53(38-102)95-60(105)45(18-10-27-84-74(78)79)88-59(104)44(17-9-26-83-73(76)77)89-61(106)47-23-24-57(103)87-47)63(108)92-50(35-43-36-82-39-86-43)64(109)96-52(37-101)65(110)90-46(19-11-28-85-75(80)81)62(107)97-58(41(3)4)71(116)99-30-13-21-55(99)68(113)94-51(34-42-15-7-6-8-16-42)70(115)100-31-14-22-56(100)72(117)118/h6-8,15-16,36,39-41,44-56,58,101-102H,9-14,17-35,37-38H2,1-5H3,(H,82,86)(H,87,103)(H,88,104)(H,89,106)(H,90,110)(H,91,111)(H,92,108)(H,93,112)(H,94,113)(H,95,105)(H,96,109)(H,97,107)(H,117,118)(H4,76,77,83)(H4,78,79,84)(H4,80,81,85)/t44-,45-,46?,47?,48-,49-,50-,51-,52-,53?,54-,55-,56-,58-/m0/s1
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n/an/an/an/a 229n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
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