Compile Data Set for Download or QSAR
Found 43 Enz. Inhib. hit(s) with all data for entry = 50033246
TargetVasopressin V1b receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342028(2-((S)-6-amino-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C47H66N10O12S2/c1-27(2)21-32-42(64)55-35(24-38(49)59)45(67)56-36(47(69)57-19-8-12-37(57)46(68)52-31(11-6-7-18-48)41(63)50-25-40(61)62)26-71-70-20-17-39(60)51-33(23-29-13-15-30(58)16-14-29)43(65)54-34(44(66)53-32)22-28-9-4-3-5-10-28/h3-5,9-10,13-16,27,31-37,58H,6-8,11-12,17-26,48H2,1-2H3,(H2,49,59)(H,50,63)(H,51,60)(H,52,68)(H,53,66)(H,54,65)(H,55,64)(H,56,67)(H,61,62)/t31-,32-,33-,34-,35-,36-,37-/m0/s1
Affinity DataKi:  0.520nMAssay Description:Displacement of [3H]AVP from human vasopressin V1b receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetVasopressin V1b receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342032(2-((S)-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCCCCCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C54H79N11O13S2/c1-33(2)27-38-49(73)63-41(30-44(56)67)52(76)64-42(54(78)65-25-12-16-43(65)53(77)60-37(48(72)58-31-47(70)71)15-9-11-24-57-45(68)17-8-3-4-10-23-55)32-80-79-26-22-46(69)59-39(29-35-18-20-36(66)21-19-35)50(74)62-40(51(75)61-38)28-34-13-6-5-7-14-34/h5-7,13-14,18-21,33,37-43,66H,3-4,8-12,15-17,22-32,55H2,1-2H3,(H2,56,67)(H,57,68)(H,58,72)(H,59,69)(H,60,77)(H,61,75)(H,62,74)(H,63,73)(H,64,76)(H,70,71)/t37-,38-,39-,40-,41-,42-,43-/m0/s1
Affinity DataKi:  0.610nMAssay Description:Displacement of [3H]AVP from human vasopressin V1b receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetVasopressin V1b receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342029(2-((S)-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)c1ccccc1N)C(=O)NCC(O)=O
Show InChI InChI=1S/C54H71N11O13S2/c1-31(2)25-38-49(73)63-41(28-44(56)67)52(76)64-42(30-80-79-24-21-45(68)59-39(27-33-17-19-34(66)20-18-33)50(74)62-40(51(75)61-38)26-32-11-4-3-5-12-32)54(78)65-23-10-16-43(65)53(77)60-37(48(72)58-29-46(69)70)15-8-9-22-57-47(71)35-13-6-7-14-36(35)55/h3-7,11-14,17-20,31,37-43,66H,8-10,15-16,21-30,55H2,1-2H3,(H2,56,67)(H,57,71)(H,58,72)(H,59,68)(H,60,77)(H,61,75)(H,62,74)(H,63,73)(H,64,76)(H,69,70)/t37-,38-,39-,40-,41-,42-,43-/m0/s1
Affinity DataKi:  0.650nMAssay Description:Displacement of [3H]AVP from human vasopressin V1b receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetVasopressin V1b receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342030(CHEMBL1765665 | triethylamine hemi(2-((S)-2-((S)-1...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)c1ccc(c(c1)C([O-])=O)-c1c2ccc(N)c(c2oc2c(c(=[NH2+])ccc12)S([O-])(=O)=O)S([O-])(=O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C68H78N12O22S4/c1-34(2)27-46-62(88)78-49(31-52(71)82)65(91)79-50(33-104-103-26-23-53(83)74-47(29-36-13-16-38(81)17-14-36)63(89)77-48(64(90)76-46)28-35-9-4-3-5-10-35)67(93)80-25-8-12-51(80)66(92)75-45(61(87)73-32-54(84)85)11-6-7-24-72-60(86)37-15-18-39(42(30-37)68(94)95)55-40-19-21-43(69)58(105(96,97)98)56(40)102-57-41(55)20-22-44(70)59(57)106(99,100)101/h3-5,9-10,13-22,30,34,45-51,69,81H,6-8,11-12,23-29,31-33,70H2,1-2H3,(H2,71,82)(H,72,86)(H,73,87)(H,74,83)(H,75,92)(H,76,90)(H,77,89)(H,78,88)(H,79,91)(H,84,85)(H,94,95)(H,96,97,98)(H,99,100,101)/p-2/t45-,46-,47-,48-,49-,50-,51-/m0/s1
Affinity DataKi:  1.20nMAssay Description:Displacement of [3H]AVP from human vasopressin V1b receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetVasopressin V1b receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342031(2-((S)-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C50H71N11O13S2/c1-29(2)23-34-45(69)59-37(26-40(52)63)48(72)60-38(50(74)61-21-8-12-39(61)49(73)56-33(44(68)54-27-43(66)67)11-6-7-20-53-41(64)17-19-51)28-76-75-22-18-42(65)55-35(25-31-13-15-32(62)16-14-31)46(70)58-36(47(71)57-34)24-30-9-4-3-5-10-30/h3-5,9-10,13-16,29,33-39,62H,6-8,11-12,17-28,51H2,1-2H3,(H2,52,63)(H,53,64)(H,54,68)(H,55,65)(H,56,73)(H,57,71)(H,58,70)(H,59,69)(H,60,72)(H,66,67)/t33-,34-,35-,36-,37-,38-,39-/m0/s1
Affinity DataKi:  1.30nMAssay Description:Displacement of [3H]AVP from human vasopressin V1b receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM35667(AVP | CHEMBL373742 | US10131692, 44 (AVP) | [3H]Ar...)
Show SMILES N[C@H]1CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O
Show InChI InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
Affinity DataKi:  1.70nMAssay Description:Displacement of [3H]AVP from human oxytocin receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetVasopressin V1b receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342034(2-((2S)-6-amino-2-((2S)-1-((4R,7S,10S,13S,16S)-7-(...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C47H66N10O13S2/c1-26(2)19-31-41(64)54-34(22-38(49)60)44(67)56-35(47(70)57-18-8-12-36(57)45(68)51-30(11-6-7-17-48)40(63)50-23-39(61)62)24-71-72-25-37(59)46(69)55-33(21-28-13-15-29(58)16-14-28)43(66)53-32(42(65)52-31)20-27-9-4-3-5-10-27/h3-5,9-10,13-16,26,30-37,58-59H,6-8,11-12,17-25,48H2,1-2H3,(H2,49,60)(H,50,63)(H,51,68)(H,52,65)(H,53,66)(H,54,64)(H,55,69)(H,56,67)(H,61,62)/t30-,31-,32-,33-,34-,35-,36-,37?/m0/s1
Affinity DataKi:  1.70nMAssay Description:Displacement of [3H]AVP from human vasopressin V1b receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetVasopressin V1b receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342033(2-((S)-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C58H87N11O13S2/c1-37(2)31-42-53(77)67-45(34-48(60)71)56(80)68-46(36-84-83-30-26-50(73)63-43(33-39-22-24-40(70)25-23-39)54(78)66-44(55(79)65-42)32-38-17-10-9-11-18-38)58(82)69-29-16-20-47(69)57(81)64-41(52(76)62-35-51(74)75)19-13-15-28-61-49(72)21-12-7-5-3-4-6-8-14-27-59/h9-11,17-18,22-25,37,41-47,70H,3-8,12-16,19-21,26-36,59H2,1-2H3,(H2,60,71)(H,61,72)(H,62,76)(H,63,73)(H,64,81)(H,65,79)(H,66,78)(H,67,77)(H,68,80)(H,74,75)/t41-,42-,43-,44-,45-,46-,47-/m0/s1
Affinity DataKi:  3.70nMAssay Description:Displacement of [3H]AVP from human vasopressin V1b receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetVasopressin V1b receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342036(2-((2S)-2-((2S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C58H87N11O14S2/c1-36(2)29-41-52(77)66-44(32-48(60)72)55(80)68-45(34-84-85-35-47(71)57(82)67-43(31-38-22-24-39(70)25-23-38)54(79)65-42(53(78)64-41)30-37-17-10-9-11-18-37)58(83)69-28-16-20-46(69)56(81)63-40(51(76)62-33-50(74)75)19-13-15-27-61-49(73)21-12-7-5-3-4-6-8-14-26-59/h9-11,17-18,22-25,36,40-47,70-71H,3-8,12-16,19-21,26-35,59H2,1-2H3,(H2,60,72)(H,61,73)(H,62,76)(H,63,81)(H,64,78)(H,65,79)(H,66,77)(H,67,82)(H,68,80)(H,74,75)/t40-,41-,42-,43-,44-,45-,46-,47?/m0/s1
Affinity DataKi:  8.40nMAssay Description:Displacement of [3H]AVP from human vasopressin V1b receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342031(2-((S)-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C50H71N11O13S2/c1-29(2)23-34-45(69)59-37(26-40(52)63)48(72)60-38(50(74)61-21-8-12-39(61)49(73)56-33(44(68)54-27-43(66)67)11-6-7-20-53-41(64)17-19-51)28-76-75-22-18-42(65)55-35(25-31-13-15-32(62)16-14-31)46(70)58-36(47(71)57-34)24-30-9-4-3-5-10-30/h3-5,9-10,13-16,29,33-39,62H,6-8,11-12,17-28,51H2,1-2H3,(H2,52,63)(H,53,64)(H,54,68)(H,55,65)(H,56,73)(H,57,71)(H,58,70)(H,59,69)(H,60,72)(H,66,67)/t33-,34-,35-,36-,37-,38-,39-/m0/s1
Affinity DataKi:  12.6nMAssay Description:Displacement of [3H]AVP from human oxytocin receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342029(2-((S)-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)c1ccccc1N)C(=O)NCC(O)=O
Show InChI InChI=1S/C54H71N11O13S2/c1-31(2)25-38-49(73)63-41(28-44(56)67)52(76)64-42(30-80-79-24-21-45(68)59-39(27-33-17-19-34(66)20-18-33)50(74)62-40(51(75)61-38)26-32-11-4-3-5-12-32)54(78)65-23-10-16-43(65)53(77)60-37(48(72)58-29-46(69)70)15-8-9-22-57-47(71)35-13-6-7-14-36(35)55/h3-7,11-14,17-20,31,37-43,66H,8-10,15-16,21-30,55H2,1-2H3,(H2,56,67)(H,57,71)(H,58,72)(H,59,68)(H,60,77)(H,61,75)(H,62,74)(H,63,73)(H,64,76)(H,69,70)/t37-,38-,39-,40-,41-,42-,43-/m0/s1
Affinity DataKi:  21nMAssay Description:Displacement of [3H]AVP from human oxytocin receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342032(2-((S)-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCCCCCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C54H79N11O13S2/c1-33(2)27-38-49(73)63-41(30-44(56)67)52(76)64-42(54(78)65-25-12-16-43(65)53(77)60-37(48(72)58-31-47(70)71)15-9-11-24-57-45(68)17-8-3-4-10-23-55)32-80-79-26-22-46(69)59-39(29-35-18-20-36(66)21-19-35)50(74)62-40(51(75)61-38)28-34-13-6-5-7-14-34/h5-7,13-14,18-21,33,37-43,66H,3-4,8-12,15-17,22-32,55H2,1-2H3,(H2,56,67)(H,57,68)(H,58,72)(H,59,69)(H,60,77)(H,61,75)(H,62,74)(H,63,73)(H,64,76)(H,70,71)/t37-,38-,39-,40-,41-,42-,43-/m0/s1
Affinity DataKi:  22nMAssay Description:Displacement of [3H]AVP from human oxytocin receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342028(2-((S)-6-amino-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C47H66N10O12S2/c1-27(2)21-32-42(64)55-35(24-38(49)59)45(67)56-36(47(69)57-19-8-12-37(57)46(68)52-31(11-6-7-18-48)41(63)50-25-40(61)62)26-71-70-20-17-39(60)51-33(23-29-13-15-30(58)16-14-29)43(65)54-34(44(66)53-32)22-28-9-4-3-5-10-28/h3-5,9-10,13-16,27,31-37,58H,6-8,11-12,17-26,48H2,1-2H3,(H2,49,59)(H,50,63)(H,51,60)(H,52,68)(H,53,66)(H,54,65)(H,55,64)(H,56,67)(H,61,62)/t31-,32-,33-,34-,35-,36-,37-/m0/s1
Affinity DataKi:  29nMAssay Description:Displacement of [3H]AVP from human oxytocin receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342030(CHEMBL1765665 | triethylamine hemi(2-((S)-2-((S)-1...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)c1ccc(c(c1)C([O-])=O)-c1c2ccc(N)c(c2oc2c(c(=[NH2+])ccc12)S([O-])(=O)=O)S([O-])(=O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C68H78N12O22S4/c1-34(2)27-46-62(88)78-49(31-52(71)82)65(91)79-50(33-104-103-26-23-53(83)74-47(29-36-13-16-38(81)17-14-36)63(89)77-48(64(90)76-46)28-35-9-4-3-5-10-35)67(93)80-25-8-12-51(80)66(92)75-45(61(87)73-32-54(84)85)11-6-7-24-72-60(86)37-15-18-39(42(30-37)68(94)95)55-40-19-21-43(69)58(105(96,97)98)56(40)102-57-41(55)20-22-44(70)59(57)106(99,100)101/h3-5,9-10,13-22,30,34,45-51,69,81H,6-8,11-12,23-29,31-33,70H2,1-2H3,(H2,71,82)(H,72,86)(H,73,87)(H,74,83)(H,75,92)(H,76,90)(H,77,89)(H,78,88)(H,79,91)(H,84,85)(H,94,95)(H,96,97,98)(H,99,100,101)/p-2/t45-,46-,47-,48-,49-,50-,51-/m0/s1
Affinity DataKi:  30nMAssay Description:Displacement of [3H]AVP from human oxytocin receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342028(2-((S)-6-amino-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C47H66N10O12S2/c1-27(2)21-32-42(64)55-35(24-38(49)59)45(67)56-36(47(69)57-19-8-12-37(57)46(68)52-31(11-6-7-18-48)41(63)50-25-40(61)62)26-71-70-20-17-39(60)51-33(23-29-13-15-30(58)16-14-29)43(65)54-34(44(66)53-32)22-28-9-4-3-5-10-28/h3-5,9-10,13-16,27,31-37,58H,6-8,11-12,17-26,48H2,1-2H3,(H2,49,59)(H,50,63)(H,51,60)(H,52,68)(H,53,66)(H,54,65)(H,55,64)(H,56,67)(H,61,62)/t31-,32-,33-,34-,35-,36-,37-/m0/s1
Affinity DataKi:  69nMAssay Description:Displacement of [3H]AVP from human vasopressin V1a receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetVasopressin V1b receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342035(CHEMBL1765670 | triethylamine hemi(2-((2S)-2-((2S)...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)c1ccc(c(c1)C([O-])=O)-c1c2ccc(N)c(c2oc2c(c(=[NH2+])ccc12)S([O-])(=O)=O)S([O-])(=O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C68H78N12O23S4/c1-33(2)25-45-61(88)77-48(29-52(71)83)64(91)79-49(31-104-105-32-51(82)66(93)78-47(27-35-13-16-37(81)17-14-35)63(90)76-46(62(89)75-45)26-34-9-4-3-5-10-34)67(94)80-24-8-12-50(80)65(92)74-44(60(87)73-30-53(84)85)11-6-7-23-72-59(86)36-15-18-38(41(28-36)68(95)96)54-39-19-21-42(69)57(106(97,98)99)55(39)103-56-40(54)20-22-43(70)58(56)107(100,101)102/h3-5,9-10,13-22,28,33,44-51,69,81-82H,6-8,11-12,23-27,29-32,70H2,1-2H3,(H2,71,83)(H,72,86)(H,73,87)(H,74,92)(H,75,89)(H,76,90)(H,77,88)(H,78,93)(H,79,91)(H,84,85)(H,95,96)(H,97,98,99)(H,100,101,102)/p-2/t44-,45-,46-,47-,48-,49-,50-,51?/m0/s1
Affinity DataKi:  149nMAssay Description:Displacement of [3H]AVP from human vasopressin V1b receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342034(2-((2S)-6-amino-2-((2S)-1-((4R,7S,10S,13S,16S)-7-(...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C47H66N10O13S2/c1-26(2)19-31-41(64)54-34(22-38(49)60)44(67)56-35(47(70)57-18-8-12-36(57)45(68)51-30(11-6-7-17-48)40(63)50-23-39(61)62)24-71-72-25-37(59)46(69)55-33(21-28-13-15-29(58)16-14-28)43(66)53-32(42(65)52-31)20-27-9-4-3-5-10-27/h3-5,9-10,13-16,26,30-37,58-59H,6-8,11-12,17-25,48H2,1-2H3,(H2,49,60)(H,50,63)(H,51,68)(H,52,65)(H,53,66)(H,54,64)(H,55,69)(H,56,67)(H,61,62)/t30-,31-,32-,33-,34-,35-,36-,37?/m0/s1
Affinity DataKi:  179nMAssay Description:Displacement of [3H]AVP from human oxytocin receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342033(2-((S)-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C58H87N11O13S2/c1-37(2)31-42-53(77)67-45(34-48(60)71)56(80)68-46(36-84-83-30-26-50(73)63-43(33-39-22-24-40(70)25-23-39)54(78)66-44(55(79)65-42)32-38-17-10-9-11-18-38)58(82)69-29-16-20-47(69)57(81)64-41(52(76)62-35-51(74)75)19-13-15-28-61-49(72)21-12-7-5-3-4-6-8-14-27-59/h9-11,17-18,22-25,37,41-47,70H,3-8,12-16,19-21,26-36,59H2,1-2H3,(H2,60,71)(H,61,72)(H,62,76)(H,63,73)(H,64,81)(H,65,79)(H,66,78)(H,67,77)(H,68,80)(H,74,75)/t41-,42-,43-,44-,45-,46-,47-/m0/s1
Affinity DataKi:  210nMAssay Description:Displacement of [3H]AVP from human oxytocin receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342031(2-((S)-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C50H71N11O13S2/c1-29(2)23-34-45(69)59-37(26-40(52)63)48(72)60-38(50(74)61-21-8-12-39(61)49(73)56-33(44(68)54-27-43(66)67)11-6-7-20-53-41(64)17-19-51)28-76-75-22-18-42(65)55-35(25-31-13-15-32(62)16-14-31)46(70)58-36(47(71)57-34)24-30-9-4-3-5-10-30/h3-5,9-10,13-16,29,33-39,62H,6-8,11-12,17-28,51H2,1-2H3,(H2,52,63)(H,53,64)(H,54,68)(H,55,65)(H,56,73)(H,57,71)(H,58,70)(H,59,69)(H,60,72)(H,66,67)/t33-,34-,35-,36-,37-,38-,39-/m0/s1
Affinity DataKi:  215nMAssay Description:Displacement of [3H]AVP from human vasopressin V1a receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342029(2-((S)-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)c1ccccc1N)C(=O)NCC(O)=O
Show InChI InChI=1S/C54H71N11O13S2/c1-31(2)25-38-49(73)63-41(28-44(56)67)52(76)64-42(30-80-79-24-21-45(68)59-39(27-33-17-19-34(66)20-18-33)50(74)62-40(51(75)61-38)26-32-11-4-3-5-12-32)54(78)65-23-10-16-43(65)53(77)60-37(48(72)58-29-46(69)70)15-8-9-22-57-47(71)35-13-6-7-14-36(35)55/h3-7,11-14,17-20,31,37-43,66H,8-10,15-16,21-30,55H2,1-2H3,(H2,56,67)(H,57,71)(H,58,72)(H,59,68)(H,60,77)(H,61,75)(H,62,74)(H,63,73)(H,64,76)(H,69,70)/t37-,38-,39-,40-,41-,42-,43-/m0/s1
Affinity DataKi:  246nMAssay Description:Displacement of [3H]AVP from human vasopressin V1a receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342030(CHEMBL1765665 | triethylamine hemi(2-((S)-2-((S)-1...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)c1ccc(c(c1)C([O-])=O)-c1c2ccc(N)c(c2oc2c(c(=[NH2+])ccc12)S([O-])(=O)=O)S([O-])(=O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C68H78N12O22S4/c1-34(2)27-46-62(88)78-49(31-52(71)82)65(91)79-50(33-104-103-26-23-53(83)74-47(29-36-13-16-38(81)17-14-36)63(89)77-48(64(90)76-46)28-35-9-4-3-5-10-35)67(93)80-25-8-12-51(80)66(92)75-45(61(87)73-32-54(84)85)11-6-7-24-72-60(86)37-15-18-39(42(30-37)68(94)95)55-40-19-21-43(69)58(105(96,97)98)56(40)102-57-41(55)20-22-44(70)59(57)106(99,100)101/h3-5,9-10,13-22,30,34,45-51,69,81H,6-8,11-12,23-29,31-33,70H2,1-2H3,(H2,71,82)(H,72,86)(H,73,87)(H,74,83)(H,75,92)(H,76,90)(H,77,89)(H,78,88)(H,79,91)(H,84,85)(H,94,95)(H,96,97,98)(H,99,100,101)/p-2/t45-,46-,47-,48-,49-,50-,51-/m0/s1
Affinity DataKi:  258nMAssay Description:Displacement of [3H]AVP from human vasopressin V1a receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342032(2-((S)-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCCCCCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C54H79N11O13S2/c1-33(2)27-38-49(73)63-41(30-44(56)67)52(76)64-42(54(78)65-25-12-16-43(65)53(77)60-37(48(72)58-31-47(70)71)15-9-11-24-57-45(68)17-8-3-4-10-23-55)32-80-79-26-22-46(69)59-39(29-35-18-20-36(66)21-19-35)50(74)62-40(51(75)61-38)28-34-13-6-5-7-14-34/h5-7,13-14,18-21,33,37-43,66H,3-4,8-12,15-17,22-32,55H2,1-2H3,(H2,56,67)(H,57,68)(H,58,72)(H,59,69)(H,60,77)(H,61,75)(H,62,74)(H,63,73)(H,64,76)(H,70,71)/t37-,38-,39-,40-,41-,42-,43-/m0/s1
Affinity DataKi:  266nMAssay Description:Displacement of [3H]AVP from human vasopressin V1a receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342033(2-((S)-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C58H87N11O13S2/c1-37(2)31-42-53(77)67-45(34-48(60)71)56(80)68-46(36-84-83-30-26-50(73)63-43(33-39-22-24-40(70)25-23-39)54(78)66-44(55(79)65-42)32-38-17-10-9-11-18-38)58(82)69-29-16-20-47(69)57(81)64-41(52(76)62-35-51(74)75)19-13-15-28-61-49(72)21-12-7-5-3-4-6-8-14-27-59/h9-11,17-18,22-25,37,41-47,70H,3-8,12-16,19-21,26-36,59H2,1-2H3,(H2,60,71)(H,61,72)(H,62,76)(H,63,73)(H,64,81)(H,65,79)(H,66,78)(H,67,77)(H,68,80)(H,74,75)/t41-,42-,43-,44-,45-,46-,47-/m0/s1
Affinity DataKi:  384nMAssay Description:Displacement of [3H]AVP from human vasopressin V1a receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342034(2-((2S)-6-amino-2-((2S)-1-((4R,7S,10S,13S,16S)-7-(...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C47H66N10O13S2/c1-26(2)19-31-41(64)54-34(22-38(49)60)44(67)56-35(47(70)57-18-8-12-36(57)45(68)51-30(11-6-7-17-48)40(63)50-23-39(61)62)24-71-72-25-37(59)46(69)55-33(21-28-13-15-29(58)16-14-28)43(66)53-32(42(65)52-31)20-27-9-4-3-5-10-27/h3-5,9-10,13-16,26,30-37,58-59H,6-8,11-12,17-25,48H2,1-2H3,(H2,49,60)(H,50,63)(H,51,68)(H,52,65)(H,53,66)(H,54,64)(H,55,69)(H,56,67)(H,61,62)/t30-,31-,32-,33-,34-,35-,36-,37?/m0/s1
Affinity DataKi:  879nMAssay Description:Displacement of [3H]AVP from human vasopressin V1a receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342035(CHEMBL1765670 | triethylamine hemi(2-((2S)-2-((2S)...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)c1ccc(c(c1)C([O-])=O)-c1c2ccc(N)c(c2oc2c(c(=[NH2+])ccc12)S([O-])(=O)=O)S([O-])(=O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C68H78N12O23S4/c1-33(2)25-45-61(88)77-48(29-52(71)83)64(91)79-49(31-104-105-32-51(82)66(93)78-47(27-35-13-16-37(81)17-14-35)63(90)76-46(62(89)75-45)26-34-9-4-3-5-10-34)67(94)80-24-8-12-50(80)65(92)74-44(60(87)73-30-53(84)85)11-6-7-23-72-59(86)36-15-18-38(41(28-36)68(95)96)54-39-19-21-42(69)57(106(97,98)99)55(39)103-56-40(54)20-22-43(70)58(56)107(100,101)102/h3-5,9-10,13-22,28,33,44-51,69,81-82H,6-8,11-12,23-27,29-32,70H2,1-2H3,(H2,71,83)(H,72,86)(H,73,87)(H,74,92)(H,75,89)(H,76,90)(H,77,88)(H,78,93)(H,79,91)(H,84,85)(H,95,96)(H,97,98,99)(H,100,101,102)/p-2/t44-,45-,46-,47-,48-,49-,50-,51?/m0/s1
Affinity DataKi:  963nMAssay Description:Displacement of [3H]AVP from human oxytocin receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetVasopressin V2 receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342034(2-((2S)-6-amino-2-((2S)-1-((4R,7S,10S,13S,16S)-7-(...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C47H66N10O13S2/c1-26(2)19-31-41(64)54-34(22-38(49)60)44(67)56-35(47(70)57-18-8-12-36(57)45(68)51-30(11-6-7-17-48)40(63)50-23-39(61)62)24-71-72-25-37(59)46(69)55-33(21-28-13-15-29(58)16-14-28)43(66)53-32(42(65)52-31)20-27-9-4-3-5-10-27/h3-5,9-10,13-16,26,30-37,58-59H,6-8,11-12,17-25,48H2,1-2H3,(H2,49,60)(H,50,63)(H,51,68)(H,52,65)(H,53,66)(H,54,64)(H,55,69)(H,56,67)(H,61,62)/t30-,31-,32-,33-,34-,35-,36-,37?/m0/s1
Affinity DataKi:  1.56E+3nMAssay Description:Displacement of [3H]AVP from human vasopressin V2 receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342036(2-((2S)-2-((2S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C58H87N11O14S2/c1-36(2)29-41-52(77)66-44(32-48(60)72)55(80)68-45(34-84-85-35-47(71)57(82)67-43(31-38-22-24-39(70)25-23-38)54(79)65-42(53(78)64-41)30-37-17-10-9-11-18-37)58(83)69-28-16-20-46(69)56(81)63-40(51(76)62-33-50(74)75)19-13-15-27-61-49(73)21-12-7-5-3-4-6-8-14-26-59/h9-11,17-18,22-25,36,40-47,70-71H,3-8,12-16,19-21,26-35,59H2,1-2H3,(H2,60,72)(H,61,73)(H,62,76)(H,63,81)(H,64,78)(H,65,79)(H,66,77)(H,67,82)(H,68,80)(H,74,75)/t40-,41-,42-,43-,44-,45-,46-,47?/m0/s1
Affinity DataKi:  2.79E+3nMAssay Description:Displacement of [3H]AVP from human vasopressin V1a receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342036(2-((2S)-2-((2S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C58H87N11O14S2/c1-36(2)29-41-52(77)66-44(32-48(60)72)55(80)68-45(34-84-85-35-47(71)57(82)67-43(31-38-22-24-39(70)25-23-38)54(79)65-42(53(78)64-41)30-37-17-10-9-11-18-37)58(83)69-28-16-20-46(69)56(81)63-40(51(76)62-33-50(74)75)19-13-15-27-61-49(73)21-12-7-5-3-4-6-8-14-26-59/h9-11,17-18,22-25,36,40-47,70-71H,3-8,12-16,19-21,26-35,59H2,1-2H3,(H2,60,72)(H,61,73)(H,62,76)(H,63,81)(H,64,78)(H,65,79)(H,66,77)(H,67,82)(H,68,80)(H,74,75)/t40-,41-,42-,43-,44-,45-,46-,47?/m0/s1
Affinity DataKi:  3.74E+3nMAssay Description:Displacement of [3H]AVP from human oxytocin receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetVasopressin V2 receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342029(2-((S)-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)c1ccccc1N)C(=O)NCC(O)=O
Show InChI InChI=1S/C54H71N11O13S2/c1-31(2)25-38-49(73)63-41(28-44(56)67)52(76)64-42(30-80-79-24-21-45(68)59-39(27-33-17-19-34(66)20-18-33)50(74)62-40(51(75)61-38)26-32-11-4-3-5-12-32)54(78)65-23-10-16-43(65)53(77)60-37(48(72)58-29-46(69)70)15-8-9-22-57-47(71)35-13-6-7-14-36(35)55/h3-7,11-14,17-20,31,37-43,66H,8-10,15-16,21-30,55H2,1-2H3,(H2,56,67)(H,57,71)(H,58,72)(H,59,68)(H,60,77)(H,61,75)(H,62,74)(H,63,73)(H,64,76)(H,69,70)/t37-,38-,39-,40-,41-,42-,43-/m0/s1
Affinity DataKi:  4.92E+3nMAssay Description:Displacement of [3H]AVP from human vasopressin V2 receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetVasopressin V2 receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342031(2-((S)-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C50H71N11O13S2/c1-29(2)23-34-45(69)59-37(26-40(52)63)48(72)60-38(50(74)61-21-8-12-39(61)49(73)56-33(44(68)54-27-43(66)67)11-6-7-20-53-41(64)17-19-51)28-76-75-22-18-42(65)55-35(25-31-13-15-32(62)16-14-31)46(70)58-36(47(71)57-34)24-30-9-4-3-5-10-30/h3-5,9-10,13-16,29,33-39,62H,6-8,11-12,17-28,51H2,1-2H3,(H2,52,63)(H,53,64)(H,54,68)(H,55,65)(H,56,73)(H,57,71)(H,58,70)(H,59,69)(H,60,72)(H,66,67)/t33-,34-,35-,36-,37-,38-,39-/m0/s1
Affinity DataKi:  5.20E+3nMAssay Description:Displacement of [3H]AVP from human vasopressin V2 receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetVasopressin V2 receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342028(2-((S)-6-amino-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C47H66N10O12S2/c1-27(2)21-32-42(64)55-35(24-38(49)59)45(67)56-36(47(69)57-19-8-12-37(57)46(68)52-31(11-6-7-18-48)41(63)50-25-40(61)62)26-71-70-20-17-39(60)51-33(23-29-13-15-30(58)16-14-29)43(65)54-34(44(66)53-32)22-28-9-4-3-5-10-28/h3-5,9-10,13-16,27,31-37,58H,6-8,11-12,17-26,48H2,1-2H3,(H2,49,59)(H,50,63)(H,51,60)(H,52,68)(H,53,66)(H,54,65)(H,55,64)(H,56,67)(H,61,62)/t31-,32-,33-,34-,35-,36-,37-/m0/s1
Affinity DataKi:  6.71E+3nMAssay Description:Displacement of [3H]AVP from human vasopressin V2 receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetVasopressin V2 receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342032(2-((S)-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCCCCCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C54H79N11O13S2/c1-33(2)27-38-49(73)63-41(30-44(56)67)52(76)64-42(54(78)65-25-12-16-43(65)53(77)60-37(48(72)58-31-47(70)71)15-9-11-24-57-45(68)17-8-3-4-10-23-55)32-80-79-26-22-46(69)59-39(29-35-18-20-36(66)21-19-35)50(74)62-40(51(75)61-38)28-34-13-6-5-7-14-34/h5-7,13-14,18-21,33,37-43,66H,3-4,8-12,15-17,22-32,55H2,1-2H3,(H2,56,67)(H,57,68)(H,58,72)(H,59,69)(H,60,77)(H,61,75)(H,62,74)(H,63,73)(H,64,76)(H,70,71)/t37-,38-,39-,40-,41-,42-,43-/m0/s1
Affinity DataKi:  2.20E+4nMAssay Description:Displacement of [3H]AVP from human vasopressin V2 receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetVasopressin V2 receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342033(2-((S)-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C58H87N11O13S2/c1-37(2)31-42-53(77)67-45(34-48(60)71)56(80)68-46(36-84-83-30-26-50(73)63-43(33-39-22-24-40(70)25-23-39)54(78)66-44(55(79)65-42)32-38-17-10-9-11-18-38)58(82)69-29-16-20-47(69)57(81)64-41(52(76)62-35-51(74)75)19-13-15-28-61-49(72)21-12-7-5-3-4-6-8-14-27-59/h9-11,17-18,22-25,37,41-47,70H,3-8,12-16,19-21,26-36,59H2,1-2H3,(H2,60,71)(H,61,72)(H,62,76)(H,63,73)(H,64,81)(H,65,79)(H,66,78)(H,67,77)(H,68,80)(H,74,75)/t41-,42-,43-,44-,45-,46-,47-/m0/s1
Affinity DataKi:  3.11E+4nMAssay Description:Displacement of [3H]AVP from human vasopressin V2 receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetVasopressin V2 receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342036(2-((2S)-2-((2S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C58H87N11O14S2/c1-36(2)29-41-52(77)66-44(32-48(60)72)55(80)68-45(34-84-85-35-47(71)57(82)67-43(31-38-22-24-39(70)25-23-38)54(79)65-42(53(78)64-41)30-37-17-10-9-11-18-37)58(83)69-28-16-20-46(69)56(81)63-40(51(76)62-33-50(74)75)19-13-15-27-61-49(73)21-12-7-5-3-4-6-8-14-26-59/h9-11,17-18,22-25,36,40-47,70-71H,3-8,12-16,19-21,26-35,59H2,1-2H3,(H2,60,72)(H,61,73)(H,62,76)(H,63,81)(H,64,78)(H,65,79)(H,66,77)(H,67,82)(H,68,80)(H,74,75)/t40-,41-,42-,43-,44-,45-,46-,47?/m0/s1
Affinity DataKi:  4.50E+4nMAssay Description:Displacement of [3H]AVP from human vasopressin V2 receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342035(CHEMBL1765670 | triethylamine hemi(2-((2S)-2-((2S)...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)c1ccc(c(c1)C([O-])=O)-c1c2ccc(N)c(c2oc2c(c(=[NH2+])ccc12)S([O-])(=O)=O)S([O-])(=O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C68H78N12O23S4/c1-33(2)25-45-61(88)77-48(29-52(71)83)64(91)79-49(31-104-105-32-51(82)66(93)78-47(27-35-13-16-37(81)17-14-35)63(90)76-46(62(89)75-45)26-34-9-4-3-5-10-34)67(94)80-24-8-12-50(80)65(92)74-44(60(87)73-30-53(84)85)11-6-7-23-72-59(86)36-15-18-38(41(28-36)68(95)96)54-39-19-21-42(69)57(106(97,98)99)55(39)103-56-40(54)20-22-43(70)58(56)107(100,101)102/h3-5,9-10,13-22,28,33,44-51,69,81-82H,6-8,11-12,23-27,29-32,70H2,1-2H3,(H2,71,83)(H,72,86)(H,73,87)(H,74,92)(H,75,89)(H,76,90)(H,77,88)(H,78,93)(H,79,91)(H,84,85)(H,95,96)(H,97,98,99)(H,100,101,102)/p-2/t44-,45-,46-,47-,48-,49-,50-,51?/m0/s1
Affinity DataKi:  5.53E+4nMAssay Description:Displacement of [3H]AVP from human vasopressin V1a receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetVasopressin V2 receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342030(CHEMBL1765665 | triethylamine hemi(2-((S)-2-((S)-1...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)c1ccc(c(c1)C([O-])=O)-c1c2ccc(N)c(c2oc2c(c(=[NH2+])ccc12)S([O-])(=O)=O)S([O-])(=O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C68H78N12O22S4/c1-34(2)27-46-62(88)78-49(31-52(71)82)65(91)79-50(33-104-103-26-23-53(83)74-47(29-36-13-16-38(81)17-14-36)63(89)77-48(64(90)76-46)28-35-9-4-3-5-10-35)67(93)80-25-8-12-51(80)66(92)75-45(61(87)73-32-54(84)85)11-6-7-24-72-60(86)37-15-18-39(42(30-37)68(94)95)55-40-19-21-43(69)58(105(96,97)98)56(40)102-57-41(55)20-22-44(70)59(57)106(99,100)101/h3-5,9-10,13-22,30,34,45-51,69,81H,6-8,11-12,23-29,31-33,70H2,1-2H3,(H2,71,82)(H,72,86)(H,73,87)(H,74,83)(H,75,92)(H,76,90)(H,77,89)(H,78,88)(H,79,91)(H,84,85)(H,94,95)(H,96,97,98)(H,99,100,101)/p-2/t45-,46-,47-,48-,49-,50-,51-/m0/s1
Affinity DataKi: >1.00E+5nMAssay Description:Displacement of [3H]AVP from human vasopressin V2 receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetVasopressin V2 receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342035(CHEMBL1765670 | triethylamine hemi(2-((2S)-2-((2S)...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)c1ccc(c(c1)C([O-])=O)-c1c2ccc(N)c(c2oc2c(c(=[NH2+])ccc12)S([O-])(=O)=O)S([O-])(=O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C68H78N12O23S4/c1-33(2)25-45-61(88)77-48(29-52(71)83)64(91)79-49(31-104-105-32-51(82)66(93)78-47(27-35-13-16-37(81)17-14-35)63(90)76-46(62(89)75-45)26-34-9-4-3-5-10-34)67(94)80-24-8-12-50(80)65(92)74-44(60(87)73-30-53(84)85)11-6-7-23-72-59(86)36-15-18-38(41(28-36)68(95)96)54-39-19-21-42(69)57(106(97,98)99)55(39)103-56-40(54)20-22-43(70)58(56)107(100,101)102/h3-5,9-10,13-22,28,33,44-51,69,81-82H,6-8,11-12,23-27,29-32,70H2,1-2H3,(H2,71,83)(H,72,86)(H,73,87)(H,74,92)(H,75,89)(H,76,90)(H,77,88)(H,78,93)(H,79,91)(H,84,85)(H,95,96)(H,97,98,99)(H,100,101,102)/p-2/t44-,45-,46-,47-,48-,49-,50-,51?/m0/s1
Affinity DataKi: >1.00E+5nMAssay Description:Displacement of [3H]AVP from human vasopressin V2 receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM35667(AVP | CHEMBL373742 | US10131692, 44 (AVP) | [3H]Ar...)
Show SMILES N[C@H]1CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O
Show InChI InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
Affinity DataEC50:  8.30nMAssay Description:Agonist activity at human oxytocin receptor expressed CHO cells assessed as induction of phospholipase C activity after 15 mins by inositol phosphate...More data for this Ligand-Target Pair
TargetVasopressin V1b receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342028(2-((S)-6-amino-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C47H66N10O12S2/c1-27(2)21-32-42(64)55-35(24-38(49)59)45(67)56-36(47(69)57-19-8-12-37(57)46(68)52-31(11-6-7-18-48)41(63)50-25-40(61)62)26-71-70-20-17-39(60)51-33(23-29-13-15-30(58)16-14-29)43(65)54-34(44(66)53-32)22-28-9-4-3-5-10-28/h3-5,9-10,13-16,27,31-37,58H,6-8,11-12,17-26,48H2,1-2H3,(H2,49,59)(H,50,63)(H,51,60)(H,52,68)(H,53,66)(H,54,65)(H,55,64)(H,56,67)(H,61,62)/t31-,32-,33-,34-,35-,36-,37-/m0/s1
Affinity DataEC50:  1.5nMAssay Description:Agonist activity at human vasopressin V1b receptor expressed CHO cells assessed as induction of phospholipase C activity after 15 mins by inositol ph...More data for this Ligand-Target Pair
TargetVasopressin V1b receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342029(2-((S)-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)c1ccccc1N)C(=O)NCC(O)=O
Show InChI InChI=1S/C54H71N11O13S2/c1-31(2)25-38-49(73)63-41(28-44(56)67)52(76)64-42(30-80-79-24-21-45(68)59-39(27-33-17-19-34(66)20-18-33)50(74)62-40(51(75)61-38)26-32-11-4-3-5-12-32)54(78)65-23-10-16-43(65)53(77)60-37(48(72)58-29-46(69)70)15-8-9-22-57-47(71)35-13-6-7-14-36(35)55/h3-7,11-14,17-20,31,37-43,66H,8-10,15-16,21-30,55H2,1-2H3,(H2,56,67)(H,57,71)(H,58,72)(H,59,68)(H,60,77)(H,61,75)(H,62,74)(H,63,73)(H,64,76)(H,69,70)/t37-,38-,39-,40-,41-,42-,43-/m0/s1
Affinity DataEC50:  2.48nMAssay Description:Agonist activity at human vasopressin V1b receptor expressed CHO cells assessed as induction of phospholipase C activity after 15 mins by inositol ph...More data for this Ligand-Target Pair
TargetVasopressin V1b receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342030(CHEMBL1765665 | triethylamine hemi(2-((S)-2-((S)-1...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)c1ccc(c(c1)C([O-])=O)-c1c2ccc(N)c(c2oc2c(c(=[NH2+])ccc12)S([O-])(=O)=O)S([O-])(=O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C68H78N12O22S4/c1-34(2)27-46-62(88)78-49(31-52(71)82)65(91)79-50(33-104-103-26-23-53(83)74-47(29-36-13-16-38(81)17-14-36)63(89)77-48(64(90)76-46)28-35-9-4-3-5-10-35)67(93)80-25-8-12-51(80)66(92)75-45(61(87)73-32-54(84)85)11-6-7-24-72-60(86)37-15-18-39(42(30-37)68(94)95)55-40-19-21-43(69)58(105(96,97)98)56(40)102-57-41(55)20-22-44(70)59(57)106(99,100)101/h3-5,9-10,13-22,30,34,45-51,69,81H,6-8,11-12,23-29,31-33,70H2,1-2H3,(H2,71,82)(H,72,86)(H,73,87)(H,74,83)(H,75,92)(H,76,90)(H,77,89)(H,78,88)(H,79,91)(H,84,85)(H,94,95)(H,96,97,98)(H,99,100,101)/p-2/t45-,46-,47-,48-,49-,50-,51-/m0/s1
Affinity DataEC50:  6.93nMAssay Description:Agonist activity at human vasopressin V1b receptor expressed CHO cells assessed as induction of phospholipase C activity after 15 mins by inositol ph...More data for this Ligand-Target Pair
TargetVasopressin V1b receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50342029(2-((S)-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)c1ccccc1N)C(=O)NCC(O)=O
Show InChI InChI=1S/C54H71N11O13S2/c1-31(2)25-38-49(73)63-41(28-44(56)67)52(76)64-42(30-80-79-24-21-45(68)59-39(27-33-17-19-34(66)20-18-33)50(74)62-40(51(75)61-38)26-32-11-4-3-5-12-32)54(78)65-23-10-16-43(65)53(77)60-37(48(72)58-29-46(69)70)15-8-9-22-57-47(71)35-13-6-7-14-36(35)55/h3-7,11-14,17-20,31,37-43,66H,8-10,15-16,21-30,55H2,1-2H3,(H2,56,67)(H,57,71)(H,58,72)(H,59,68)(H,60,77)(H,61,75)(H,62,74)(H,63,73)(H,64,76)(H,69,70)/t37-,38-,39-,40-,41-,42-,43-/m0/s1
Affinity DataEC50:  1.70nMAssay Description:Binding affinity to human vasopressin V1b receptor expressed CHO cells after 1 hr by spectrofluorimetry analysisMore data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50205990(CHEMBL395429 | OXYTOCIN)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1
Affinity DataEC50:  10.8nMAssay Description:Agonist activity at human oxytocin receptor expressed CHO cells assessed as induction of phospholipase C activity after 15 mins by inositol phosphate...More data for this Ligand-Target Pair