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Compile Data Set for Download or QSAR

Found 20 hits of ki data for polymerid = 50006584,50006585   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Apelin


(Homo sapiens)
BDBM50009575
PNG
(CHEMBL3234446)
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)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C96H156N34O20S/c1-55(2)47-67(83(140)127-71(53-131)86(143)125-69(50-58-51-109-54-115-58)85(142)116-60(26-11-13-38-98)78(135)114-52-76(133)128-43-18-31-72(128)87(144)122-66(36-46-151-3)91(148)130-45-20-33-74(130)89(146)126-70(92(149)150)49-57-23-8-5-9-24-57)124-81(138)63(29-16-41-112-95(105)106)120-88(145)73-32-19-44-129(73)90(147)65(30-17-42-113-96(107)108)121-82(139)64(34-35-75(100)132)119-80(137)61(27-14-39-110-93(101)102)117-79(136)62(28-15-40-111-94(103)104)118-84(141)68(48-56-21-6-4-7-22-56)123-77(134)59(99)25-10-12-37-97/h4-9,21-24,51,54-55,59-74,131H,10-20,25-50,52-53,97-99H2,1-3H3,(H2,100,132)(H,109,115)(H,114,135)(H,116,142)(H,117,136)(H,118,141)(H,119,137)(H,120,145)(H,121,139)(H,122,144)(H,123,134)(H,124,138)(H,125,143)(H,126,146)(H,127,140)(H,149,150)(H4,101,102,110)(H4,103,104,111)(H4,105,106,112)(H4,107,108,113)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis


J Med Chem 57: 2908-19 (2014)

More data for this
Ligand-Target Pair
Apelin


(Homo sapiens)
BDBM50009560
PNG
(CHEMBL3234454)
Show SMILES [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1ccc(cc1S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc1csc(=[NH2+])n1C)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)c[n+]1C)C(=O)NC1CC[NH+](C)CC1
Show InChI InChI=1S/C59H77N11O8S3.3C2HF3O2/c1-8-69(9-2)46-24-20-43(21-25-46)56(44-22-26-47(27-23-44)70(10-3)11-4)51-29-28-50(37-54(51)81(76,77)78)80(74,75)61-32-16-15-19-52(63-55(71)36-49-40-79-59(60)67(49)7)57(72)64-53(58(73)62-45-30-33-65(5)34-31-45)35-48-39-68(41-66(48)6)38-42-17-13-12-14-18-42;3*3-2(4,5)1(6)7/h12-14,17-18,20-29,37,39-41,45,52-53,60-61H,8-11,15-16,19,30-36,38H2,1-7H3,(H2-2,62,63,64,71,72,73,76,77,78);3*(H,6,7)/t52-,53-;;;/m0.../s1
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89n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis


J Med Chem 57: 2908-19 (2014)

More data for this
Ligand-Target Pair
Apelin


(Homo sapiens)
BDBM50009571
PNG
(CHEMBL3234461)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NCC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C60H77N11O9S3/c1-8-70(9-2)43-20-23-48-53(32-43)80-54-33-44(71(10-3)11-4)21-24-49(54)57(48)50-25-22-47(35-55(50)83(77,78)79)82(75,76)63-28-16-15-19-51(64-56(72)34-46-39-81-60(61)68(46)7)59(74)65-52(58(73)62-36-41-26-29-66(5)30-27-41)31-45-38-69(40-67(45)6)37-42-17-13-12-14-18-42/h12-14,17-18,20-25,32-33,35,38-41,51-52,61,63H,8-11,15-16,19,26-31,34,36-37H2,1-7H3,(H2-2,62,64,65,72,73,74,77,78,79)/p+1/t51-,52-/m0/s1
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180n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis


J Med Chem 57: 2908-19 (2014)

More data for this
Ligand-Target Pair
Apelin


(Homo sapiens)
BDBM50009572
PNG
(CHEMBL3234462)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=[NH2+])n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C65H79N11O9S3.3C2HF3O2/c1-7-75(8-2)48-24-27-53-58(36-48)85-59-37-49(76(9-3)10-4)25-28-54(59)62(53)55-29-26-52(39-60(55)88(82,83)84)87(80,81)67-32-18-17-23-56(69-61(77)38-51-43-86-65(66)72(51)6)63(78)70-57(35-50-42-74(44-71(50)5)41-46-21-15-12-16-22-46)64(79)68-47-30-33-73(34-31-47)40-45-19-13-11-14-20-45;3*3-2(4,5)1(6)7/h11-16,19-22,24-29,36-37,39,42-44,47,56-57,66-67H,7-10,17-18,23,30-35,38,40-41H2,1-6H3,(H2-2,68,69,70,77,78,79,82,83,84);3*(H,6,7)/t56-,57-;;;/m0.../s1
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270n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis


J Med Chem 57: 2908-19 (2014)

More data for this
Ligand-Target Pair
Apelin


(Homo sapiens)
BDBM50009558
PNG
(CHEMBL3234452)
Show SMILES [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc3csc(=[NH2+])n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CC[NH+](C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C66H89N13O10S3.3C2HF3O2/c1-8-78(9-2)48-24-27-53-58(38-48)89-59-39-49(79(10-3)11-4)25-28-54(59)62(53)55-29-26-52(41-60(55)92(86,87)88)91(84,85)70-34-19-13-12-18-32-68-66(83)69-33-20-17-23-56(72-61(80)40-51-44-90-65(67)76(51)7)63(81)73-57(64(82)71-47-30-35-74(5)36-31-47)37-50-43-77(45-75(50)6)42-46-21-15-14-16-22-46;3*3-2(4,5)1(6)7/h14-16,21-22,24-29,38-39,41,43-45,47,56-57,67,70H,8-13,17-20,23,30-37,40,42H2,1-7H3,(H4-2,68,69,71,72,73,80,81,82,83,86,87,88);3*(H,6,7)/t56-,57-;;;/m0.../s1
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310n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis


J Med Chem 57: 2908-19 (2014)

More data for this
Ligand-Target Pair
Apelin


(Homo sapiens)
BDBM50009559
PNG
(CHEMBL3234453)
Show SMILES [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=[NH2+])n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CC[NH+](C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C59H75N11O9S3.3C2HF3O2/c1-8-69(9-2)42-20-23-47-52(32-42)79-53-33-43(70(10-3)11-4)21-24-48(53)56(47)49-25-22-46(35-54(49)82(76,77)78)81(74,75)61-28-16-15-19-50(63-55(71)34-45-38-80-59(60)67(45)7)57(72)64-51(58(73)62-41-26-29-65(5)30-27-41)31-44-37-68(39-66(44)6)36-40-17-13-12-14-18-40;3*3-2(4,5)1(6)7/h12-14,17-18,20-25,32-33,35,37-39,41,50-51,60-61H,8-11,15-16,19,26-31,34,36H2,1-7H3,(H2-2,62,63,64,71,72,73,76,77,78);3*(H,6,7)/t50-,51-;;;/m0.../s1
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400n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis


J Med Chem 57: 2908-19 (2014)

More data for this
Ligand-Target Pair
Apelin


(Homo sapiens)
BDBM50009580
PNG
(CHEMBL3234445)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)CC3=CSC(=N)[NH+]3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CC[NH+](C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C72H101N13O10S3.3C2HF3O2/c1-8-84(9-2)54-30-33-59-64(44-54)95-65-45-55(85(10-3)11-4)31-34-60(65)68(59)61-35-32-58(47-66(61)98(92,93)94)97(90,91)76-40-25-19-17-15-13-12-14-16-18-24-38-74-72(89)75-39-26-23-29-62(78-67(86)46-57-50-96-71(73)82(57)7)69(87)79-63(70(88)77-53-36-41-80(5)42-37-53)43-56-49-83(51-81(56)6)48-52-27-21-20-22-28-52;3*3-2(4,5)1(6)7/h20-22,27-28,30-35,44-45,47,49-51,53,62-63,73,76H,8-19,23-26,29,36-43,46,48H2,1-7H3,(H4-2,74,75,77,78,79,86,87,88,89,92,93,94);3*(H,6,7)/t62-,63-;;;/m0.../s1
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430n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis


J Med Chem 57: 2908-19 (2014)

More data for this
Ligand-Target Pair
Apelin


(Homo sapiens)
BDBM50009567
PNG
(CHEMBL3234458)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C48H65N9O9S3/c1-8-56(9-2)33-15-18-37-41(26-33)66-42-27-34(57(10-3)11-4)16-19-38(42)45(37)39-20-17-36(29-43(39)69(63,64)65)68(61,62)50-23-13-12-14-40(53-44(58)28-35-30-67-48(49)55(35)7)47(60)51-31(5)46(59)52-32-21-24-54(6)25-22-32/h15-20,26-27,29-32,40,49-50H,8-14,21-25,28H2,1-7H3,(H3-,51,52,53,58,59,60,63,64,65)/t31-,40-/m0/s1
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450n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis


J Med Chem 57: 2908-19 (2014)

More data for this
Ligand-Target Pair
Apelin


(Homo sapiens)
BDBM50009576
PNG
(CHEMBL3234447)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc3csc(=[NH2+])n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CC[NH+](C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C72H101N13O10S3/c1-8-84(9-2)54-30-33-59-64(44-54)95-65-45-55(85(10-3)11-4)31-34-60(65)68(59)61-35-32-58(47-66(61)98(92,93)94)97(90,91)76-40-25-19-17-15-13-12-14-16-18-24-38-74-72(89)75-39-26-23-29-62(78-67(86)46-57-50-96-71(73)82(57)7)69(87)79-63(70(88)77-53-36-41-80(5)42-37-53)43-56-49-83(51-81(56)6)48-52-27-21-20-22-28-52/h20-22,27-28,30-35,44-45,47,49-51,53,62-63,73,76H,8-19,23-26,29,36-43,46,48H2,1-7H3,(H4-2,74,75,77,78,79,86,87,88,89,92,93,94)/p+3/t62-,63-/m0/s1
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690n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis


J Med Chem 57: 2908-19 (2014)

More data for this
Ligand-Target Pair
Apelin


(Homo sapiens)
BDBM50009574
PNG
(CHEMBL3234464)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)[nH]3)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C58H73N11O9S3/c1-7-68(8-2)42-19-22-46-51(32-42)78-52-33-43(69(9-3)10-4)20-23-47(52)55(46)48-24-21-45(34-53(48)81(75,76)77)80(73,74)60-27-15-14-18-49(63-54(70)30-41-37-79-58(59)62-41)56(71)64-50(57(72)61-40-25-28-65(5)29-26-40)31-44-36-67(38-66(44)6)35-39-16-12-11-13-17-39/h11-13,16-17,19-24,32-34,36-38,40,49-50,60H,7-10,14-15,18,25-31,35H2,1-6H3,(H4-2,59,61,62,63,64,70,71,72,75,76,77)/p+1/t49-,50-/m0/s1
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850n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis


J Med Chem 57: 2908-19 (2014)

More data for this
Ligand-Target Pair
Apelin


(Homo sapiens)
BDBM50009573
PNG
(CHEMBL3234463)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[nH+]3)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C58H73N11O9S3/c1-7-68(8-2)42-19-22-46-51(31-42)78-52-32-43(69(9-3)10-4)20-23-47(52)55(46)48-24-21-45(34-53(48)81(75,76)77)80(73,74)61-27-15-14-18-49(63-54(70)33-44-37-79-58(59)66(44)6)56(71)64-50(57(72)62-40-25-28-65(5)29-26-40)30-41-36-67(38-60-41)35-39-16-12-11-13-17-39/h11-13,16-17,19-24,31-32,34,36-38,40,49-50,59,61H,7-10,14-15,18,25-30,33,35H2,1-6H3,(H3-,62,63,64,70,71,72,75,76,77)/p+1/t49-,50-/m0/s1
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960n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis


J Med Chem 57: 2908-19 (2014)

More data for this
Ligand-Target Pair
Apelin


(Homo sapiens)
BDBM50009566
PNG
(CHEMBL3234457)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)N[C@@H](C)C(N)=O)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C56H69N11O10S3/c1-8-66(9-2)38-20-23-43-48(28-38)77-49-29-39(67(10-3)11-4)21-24-44(49)52(43)45-25-22-42(31-50(45)80(74,75)76)79(72,73)59-26-16-15-19-46(61-51(68)30-41-34-78-56(58)64(41)7)54(70)62-47(55(71)60-36(5)53(57)69)27-40-33-65(35-63(40)6)32-37-17-13-12-14-18-37/h12-14,17-18,20-25,28-29,31,33-36,46-47,58-59H,8-11,15-16,19,26-27,30,32H2,1-7H3,(H4-2,57,60,61,62,68,69,70,71,74,75,76)/p+1/t36-,46-,47-/m0/s1
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970n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis


J Med Chem 57: 2908-19 (2014)

More data for this
Ligand-Target Pair
Apelin


(Homo sapiens)
BDBM50009570
PNG
(CHEMBL3234460)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCOCC3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C58H72N10O10S3/c1-7-67(8-2)41-19-22-46-51(31-41)78-52-32-42(68(9-3)10-4)20-23-47(52)55(46)48-24-21-45(34-53(48)81(74,75)76)80(72,73)60-27-15-14-18-49(62-54(69)33-44-37-79-58(59)65(44)6)56(70)63-50(57(71)61-40-25-28-77-29-26-40)30-43-36-66(38-64(43)5)35-39-16-12-11-13-17-39/h11-13,16-17,19-24,31-32,34,36-38,40,49-50,59-60H,7-10,14-15,18,25-30,33,35H2,1-6H3,(H2-2,61,62,63,69,70,71,74,75,76)/p+1/t49-,50-/m0/s1
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980n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis


J Med Chem 57: 2908-19 (2014)

More data for this
Ligand-Target Pair
Apelin


(Homo sapiens)
BDBM50009569
PNG
(CHEMBL3234459)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C55H71N9O9S2/c1-8-63(9-2)41-20-23-45-50(32-41)73-51-33-42(64(10-3)11-4)21-24-46(51)53(45)47-25-22-44(34-52(47)75(70,71)72)74(68,69)56-28-16-15-19-48(57-38(5)65)54(66)59-49(55(67)58-40-26-29-60(6)30-27-40)31-43-36-62(37-61(43)7)35-39-17-13-12-14-18-39/h12-14,17-18,20-25,32-34,36-37,40,48-49,56H,8-11,15-16,19,26-31,35H2,1-7H3,(H2-2,57,58,59,65,66,67,70,71,72)/p+1/t48-,49-/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis


J Med Chem 57: 2908-19 (2014)

More data for this
Ligand-Target Pair
Apelin


(Homo sapiens)
BDBM50009579
PNG
(CHEMBL3234448)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CC[N+](C)(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C73H103N13O10S3/c1-9-84(10-2)55-31-34-60-65(45-55)96-66-46-56(85(11-3)12-4)32-35-61(66)69(60)62-36-33-59(48-67(62)99(93,94)95)98(91,92)77-41-26-20-18-16-14-13-15-17-19-25-39-75-73(90)76-40-27-24-30-63(79-68(87)47-58-51-97-72(74)82(58)6)70(88)80-64(71(89)78-54-37-42-86(7,8)43-38-54)44-57-50-83(52-81(57)5)49-53-28-22-21-23-29-53/h21-23,28-29,31-36,45-46,48,50-52,54,63-64,74,77H,9-20,24-27,30,37-44,47,49H2,1-8H3,(H3-3,75,76,78,79,80,87,88,89,90,93,94,95)/p+2/t63-,64-/m0/s1
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1.40E+3n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis


J Med Chem 57: 2908-19 (2014)

More data for this
Ligand-Target Pair
Apelin


(Homo sapiens)
BDBM50009577
PNG
(CHEMBL3234450)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[nH+]3)C(=O)NC3CC[NH+](C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C71H99N13O10S3/c1-7-83(8-2)54-29-32-58-63(43-54)94-64-44-55(84(9-3)10-4)30-33-59(64)67(58)60-34-31-57(46-65(60)97(91,92)93)96(89,90)76-39-24-18-16-14-12-11-13-15-17-23-37-73-71(88)74-38-25-22-28-61(78-66(85)45-56-49-95-70(72)81(56)6)68(86)79-62(69(87)77-52-35-40-80(5)41-36-52)42-53-48-82(50-75-53)47-51-26-20-19-21-27-51/h19-21,26-27,29-34,43-44,46,48-50,52,61-62,72,76H,7-18,22-25,28,35-42,45,47H2,1-6H3,(H5-,73,74,77,78,79,85,86,87,88,91,92,93)/p+2/t61-,62-/m0/s1
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1.50E+3n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis


J Med Chem 57: 2908-19 (2014)

More data for this
Ligand-Target Pair
Apelin


(Homo sapiens)
BDBM50009578
PNG
(CHEMBL3234449)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[nH+]3)C(=O)NC3CC[N+](C)(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C72H101N13O10S3/c1-8-83(9-2)55-30-33-59-64(44-55)95-65-45-56(84(10-3)11-4)31-34-60(65)68(59)61-35-32-58(47-66(61)98(92,93)94)97(90,91)77-40-25-19-17-15-13-12-14-16-18-24-38-74-72(89)75-39-26-23-29-62(79-67(86)46-57-50-96-71(73)81(57)5)69(87)80-63(70(88)78-53-36-41-85(6,7)42-37-53)43-54-49-82(51-76-54)48-52-27-21-20-22-28-52/h20-22,27-28,30-35,44-45,47,49-51,53,62-63,73,77H,8-19,23-26,29,36-43,46,48H2,1-7H3,(H4-2,74,75,78,79,80,86,87,88,89,92,93,94)/p+2/t62-,63-/m0/s1
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3.00E+3n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis


J Med Chem 57: 2908-19 (2014)

More data for this
Ligand-Target Pair
Apelin


(Homo sapiens)
BDBM50009557
PNG
(CHEMBL3234451)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)[nH]3)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[nH+]3)C(=O)NC3CC[NH+](C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C70H97N13O10S3/c1-6-82(7-2)54-28-31-57-62(43-54)93-63-44-55(83(8-3)9-4)29-32-58(63)66(57)59-33-30-56(45-64(59)96(90,91)92)95(88,89)75-38-23-17-15-13-11-10-12-14-16-22-36-72-70(87)73-37-24-21-27-60(78-65(84)42-53-48-94-69(71)77-53)67(85)79-61(68(86)76-51-34-39-80(5)40-35-51)41-52-47-81(49-74-52)46-50-25-19-18-20-26-50/h18-20,25-26,28-33,43-45,47-49,51,60-61,75H,6-17,21-24,27,34-42,46H2,1-5H3,(H7-,71,72,73,76,77,78,79,84,85,86,87,90,91,92)/p+2/t60-,61-/m0/s1
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9.00E+3n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis


J Med Chem 57: 2908-19 (2014)

More data for this
Ligand-Target Pair
Apelin


(Homo sapiens)
BDBM50009564
PNG
(CHEMBL3234456)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCNCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C63H84N12O9S3/c1-8-74(9-2)46-22-25-51-56(36-46)84-57-37-47(75(10-3)11-4)23-26-52(57)60(51)53-27-24-50(39-58(53)87(81,82)83)86(79,80)66-32-18-17-31-65-30-16-15-21-54(68-59(76)38-49-42-85-63(64)72(49)7)61(77)69-55(62(78)67-45-28-33-70(5)34-29-45)35-48-41-73(43-71(48)6)40-44-19-13-12-14-20-44/h12-14,19-20,22-27,36-37,39,41-43,45,54-55,64-66H,8-11,15-18,21,28-35,38,40H2,1-7H3,(H2-2,67,68,69,76,77,78,81,82,83)/p+1/t54-,55-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis


J Med Chem 57: 2908-19 (2014)

More data for this
Ligand-Target Pair
Apelin


(Homo sapiens)
BDBM50009563
PNG
(CHEMBL3234455)
Show SMILES [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.C[NH+]1CCC(CC1)NC(=O)[C@H](Cc1cn(Cc2ccccc2)c[n+]1C)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)Cc1csc(=[NH2+])n1C
Show InChI InChI=1S/C34H49N9O4S.3C2HF3O2/c1-24(44)36-15-9-8-12-29(38-31(45)19-28-22-48-34(35)42(28)4)32(46)39-30(33(47)37-26-13-16-40(2)17-14-26)18-27-21-43(23-41(27)3)20-25-10-6-5-7-11-25;3*3-2(4,5)1(6)7/h5-7,10-11,21-23,26,29-30,35H,8-9,12-20H2,1-4H3,(H3-,36,37,38,39,44,45,46,47);3*(H,6,7)/t29-,30-;;;/m0.../s1
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>1.00E+5n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis


J Med Chem 57: 2908-19 (2014)

More data for this
Ligand-Target Pair