Compile Data Set for Download or QSAR
Found 18 Enz. Inhib. hit(s) with all data for entry = 50037964
TargetVasopressin V1a receptor(Homo sapiens (Human))
Institute Genomics Functional (IGF)

Curated by ChEMBL
LigandPNGBDBM50221813(CHEMBL394602 | HO-LVA)
Show SMILES CN([C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CC[C@@H](C1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(=O)Cc1ccc(O)cc1
Show InChI InChI=1S/C53H74N16O12/c1-68(44(74)27-32-13-17-35(71)18-14-32)41(26-31-11-15-34(70)16-12-31)50(80)67-39(25-30-7-3-2-4-8-30)48(78)64-37(19-20-42(54)72)47(77)66-40(28-43(55)73)49(79)65-38(10-6-23-62-53(59)60)51(81)69-24-21-33(29-69)46(76)63-36(45(56)75)9-5-22-61-52(57)58/h2-4,7-8,11-18,33,36-41,70-71H,5-6,9-10,19-29H2,1H3,(H2,54,72)(H2,55,73)(H2,56,75)(H,63,76)(H,64,78)(H,65,79)(H,66,77)(H,67,80)(H4,57,58,61)(H4,59,60,62)/t33-,36-,37-,38-,39-,40-,41+/m0/s1
Affinity DataKi:  0.0320nMAssay Description:Inhibition of human vasopressin V1a receptor expressed in CHO cells by polarisation binding assay using 384-well plate membranesMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
Institute Genomics Functional (IGF)

Curated by ChEMBL
LigandPNGBDBM50221813(CHEMBL394602 | HO-LVA)
Show SMILES CN([C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CC[C@@H](C1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(=O)Cc1ccc(O)cc1
Show InChI InChI=1S/C53H74N16O12/c1-68(44(74)27-32-13-17-35(71)18-14-32)41(26-31-11-15-34(70)16-12-31)50(80)67-39(25-30-7-3-2-4-8-30)48(78)64-37(19-20-42(54)72)47(77)66-40(28-43(55)73)49(79)65-38(10-6-23-62-53(59)60)51(81)69-24-21-33(29-69)46(76)63-36(45(56)75)9-5-22-61-52(57)58/h2-4,7-8,11-18,33,36-41,70-71H,5-6,9-10,19-29H2,1H3,(H2,54,72)(H2,55,73)(H2,56,75)(H,63,76)(H,64,78)(H,65,79)(H,66,77)(H,67,80)(H4,57,58,61)(H4,59,60,62)/t33-,36-,37-,38-,39-,40-,41+/m0/s1
Affinity DataKi:  0.0360nMAssay Description:Inhibition of human vasopressin V1a receptor expressed in CHO cells by polarisation binding assay using 96-well plate membranesMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
Institute Genomics Functional (IGF)

Curated by ChEMBL
LigandPNGBDBM50221815(4-({[(6-{N-[(1S)-5-amino-1-carbamoylpentyl]-1-[(3S...)
Show SMILES CC1CC(C)(C)N=C2C1CC1=C(c3cc4C(C)CC(C)(C)Nc4c(c3OC1C2S([O-])(=O)=O)S([O-])(=O)=O)c1c(Cl)c(SCC(=O)NCCCCCC(=O)N([C@@H](CCCCN)C(N)=O)C(=O)[C@H]2CCN(C2)C(=O)[C@H](CCCN=C(N)N)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)N(C)C(=O)CCc2ccc(O)cc2)c(Cl)c(Cl)c1C([O-])=O
Show InChI InChI=1S/C94H122Cl3N17O23S3/c1-48-44-93(3,4)110-77-56(48)41-58-71(59-42-57-49(2)45-94(5,6)111-78(57)83(140(134,135)136)80(59)137-79(58)82(77)139(131,132)133)72-73(91(129)130)74(95)76(97)81(75(72)96)138-47-68(119)104-36-15-9-12-21-70(121)114(64(84(101)122)20-13-14-35-98)89(127)53-34-38-113(46-53)90(128)61(19-16-37-105-92(102)103)107-87(125)63(43-67(100)118)108-85(123)60(31-32-66(99)117)106-86(124)62(39-51-17-10-8-11-18-51)109-88(126)65(40-52-24-29-55(116)30-25-52)112(7)69(120)33-26-50-22-27-54(115)28-23-50/h8,10-11,17-18,22-25,27-30,41,48-49,53,57,60-65,80,83,110,115-116H,9,12-16,19-21,26,31-40,42-47,98H2,1-7H3,(H2,99,117)(H2,100,118)(H2,101,122)(H,104,119)(H,106,124)(H,107,125)(H,108,123)(H,109,126)(H,129,130)(H4,102,103,105)(H,131,132,133)(H,134,135,136)/p-3/t48?,49?,53-,57?,60-,61-,62-,63-,64-,65+,80?,83?/m0/s1
Affinity DataKi:  0.0900nMAssay Description:Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
Institute Genomics Functional (IGF)

Curated by ChEMBL
LigandPNGBDBM50114031((2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4...)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)N1[C@@H](C(=O)N2CCC[C@H]2C(N)=O)[C@](O)(c2cc(Cl)ccc12)c1ccccc1Cl
Show InChI InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1
Affinity DataKi:  0.190nMAssay Description:Inhibition of human vasopressin V1a receptor expressed in COS7 cells by HTRF-FRET assay using 96-well plate membranesMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
Institute Genomics Functional (IGF)

Curated by ChEMBL
LigandPNGBDBM50221813(CHEMBL394602 | HO-LVA)
Show SMILES CN([C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CC[C@@H](C1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(=O)Cc1ccc(O)cc1
Show InChI InChI=1S/C53H74N16O12/c1-68(44(74)27-32-13-17-35(71)18-14-32)41(26-31-11-15-34(70)16-12-31)50(80)67-39(25-30-7-3-2-4-8-30)48(78)64-37(19-20-42(54)72)47(77)66-40(28-43(55)73)49(79)65-38(10-6-23-62-53(59)60)51(81)69-24-21-33(29-69)46(76)63-36(45(56)75)9-5-22-61-52(57)58/h2-4,7-8,11-18,33,36-41,70-71H,5-6,9-10,19-29H2,1H3,(H2,54,72)(H2,55,73)(H2,56,75)(H,63,76)(H,64,78)(H,65,79)(H,66,77)(H,67,80)(H4,57,58,61)(H4,59,60,62)/t33-,36-,37-,38-,39-,40-,41+/m0/s1
Affinity DataKi:  0.210nMAssay Description:Inhibition of human vasopressin V1a receptor expressed in COS7 cells by HTRF-FRET assay using 384-well plate membranesMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
Institute Genomics Functional (IGF)

Curated by ChEMBL
LigandPNGBDBM50221813(CHEMBL394602 | HO-LVA)
Show SMILES CN([C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CC[C@@H](C1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(=O)Cc1ccc(O)cc1
Show InChI InChI=1S/C53H74N16O12/c1-68(44(74)27-32-13-17-35(71)18-14-32)41(26-31-11-15-34(70)16-12-31)50(80)67-39(25-30-7-3-2-4-8-30)48(78)64-37(19-20-42(54)72)47(77)66-40(28-43(55)73)49(79)65-38(10-6-23-62-53(59)60)51(81)69-24-21-33(29-69)46(76)63-36(45(56)75)9-5-22-61-52(57)58/h2-4,7-8,11-18,33,36-41,70-71H,5-6,9-10,19-29H2,1H3,(H2,54,72)(H2,55,73)(H2,56,75)(H,63,76)(H,64,78)(H,65,79)(H,66,77)(H,67,80)(H4,57,58,61)(H4,59,60,62)/t33-,36-,37-,38-,39-,40-,41+/m0/s1
Affinity DataKi:  0.210nMAssay Description:Inhibition of human vasopressin V1a receptor expressed in COS7 cells by HTRF-FRET assay using 96-well plate membranesMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
Institute Genomics Functional (IGF)

Curated by ChEMBL
LigandPNGBDBM50221813(CHEMBL394602 | HO-LVA)
Show SMILES CN([C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CC[C@@H](C1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(=O)Cc1ccc(O)cc1
Show InChI InChI=1S/C53H74N16O12/c1-68(44(74)27-32-13-17-35(71)18-14-32)41(26-31-11-15-34(70)16-12-31)50(80)67-39(25-30-7-3-2-4-8-30)48(78)64-37(19-20-42(54)72)47(77)66-40(28-43(55)73)49(79)65-38(10-6-23-62-53(59)60)51(81)69-24-21-33(29-69)46(76)63-36(45(56)75)9-5-22-61-52(57)58/h2-4,7-8,11-18,33,36-41,70-71H,5-6,9-10,19-29H2,1H3,(H2,54,72)(H2,55,73)(H2,56,75)(H,63,76)(H,64,78)(H,65,79)(H,66,77)(H,67,80)(H4,57,58,61)(H4,59,60,62)/t33-,36-,37-,38-,39-,40-,41+/m0/s1
Affinity DataKi:  0.280nMAssay Description:Inhibition of human vasopressin V1a receptor expressed in COS7 cells by HTRF-FRET assay using 96-well plate cellsMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
Institute Genomics Functional (IGF)

Curated by ChEMBL
LigandPNGBDBM50114031((2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4...)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)N1[C@@H](C(=O)N2CCC[C@H]2C(N)=O)[C@](O)(c2cc(Cl)ccc12)c1ccccc1Cl
Show InChI InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1
Affinity DataKi:  0.520nMAssay Description:Inhibition of human vasopressin V1a receptor expressed in COS7 cells by HTRF-FRET assay using 384-well plate membranesMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
Institute Genomics Functional (IGF)

Curated by ChEMBL
LigandPNGBDBM50114031((2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4...)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)N1[C@@H](C(=O)N2CCC[C@H]2C(N)=O)[C@](O)(c2cc(Cl)ccc12)c1ccccc1Cl
Show InChI InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1
Affinity DataKi:  0.700nMAssay Description:Inhibition of human vasopressin V1a receptor expressed in CHO cells by polarisation binding assay using 96-well plate membranesMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
Institute Genomics Functional (IGF)

Curated by ChEMBL
LigandPNGBDBM50114031((2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4...)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)N1[C@@H](C(=O)N2CCC[C@H]2C(N)=O)[C@](O)(c2cc(Cl)ccc12)c1ccccc1Cl
Show InChI InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1
Affinity DataKi:  0.850nMAssay Description:Inhibition of human vasopressin V1a receptor expressed in COS7 cells by HTRF-FRET assay using 96-well plate cellsMore data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
Institute Genomics Functional (IGF)

Curated by ChEMBL
LigandPNGBDBM50221815(4-({[(6-{N-[(1S)-5-amino-1-carbamoylpentyl]-1-[(3S...)
Show SMILES CC1CC(C)(C)N=C2C1CC1=C(c3cc4C(C)CC(C)(C)Nc4c(c3OC1C2S([O-])(=O)=O)S([O-])(=O)=O)c1c(Cl)c(SCC(=O)NCCCCCC(=O)N([C@@H](CCCCN)C(N)=O)C(=O)[C@H]2CCN(C2)C(=O)[C@H](CCCN=C(N)N)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)N(C)C(=O)CCc2ccc(O)cc2)c(Cl)c(Cl)c1C([O-])=O
Show InChI InChI=1S/C94H122Cl3N17O23S3/c1-48-44-93(3,4)110-77-56(48)41-58-71(59-42-57-49(2)45-94(5,6)111-78(57)83(140(134,135)136)80(59)137-79(58)82(77)139(131,132)133)72-73(91(129)130)74(95)76(97)81(75(72)96)138-47-68(119)104-36-15-9-12-21-70(121)114(64(84(101)122)20-13-14-35-98)89(127)53-34-38-113(46-53)90(128)61(19-16-37-105-92(102)103)107-87(125)63(43-67(100)118)108-85(123)60(31-32-66(99)117)106-86(124)62(39-51-17-10-8-11-18-51)109-88(126)65(40-52-24-29-55(116)30-25-52)112(7)69(120)33-26-50-22-27-54(115)28-23-50/h8,10-11,17-18,22-25,27-30,41,48-49,53,57,60-65,80,83,110,115-116H,9,12-16,19-21,26,31-40,42-47,98H2,1-7H3,(H2,99,117)(H2,100,118)(H2,101,122)(H,104,119)(H,106,124)(H,107,125)(H,108,123)(H,109,126)(H,129,130)(H4,102,103,105)(H,131,132,133)(H,134,135,136)/p-3/t48?,49?,53-,57?,60-,61-,62-,63-,64-,65+,80?,83?/m0/s1
Affinity DataKi:  1.04nMAssay Description:Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
Institute Genomics Functional (IGF)

Curated by ChEMBL
LigandPNGBDBM50114031((2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4...)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)N1[C@@H](C(=O)N2CCC[C@H]2C(N)=O)[C@](O)(c2cc(Cl)ccc12)c1ccccc1Cl
Show InChI InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1
Affinity DataKi:  1.48nMAssay Description:Inhibition of human vasopressin V1a receptor expressed in CHO cells by polarisation binding assay using 384-well plate membranesMore data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
Institute Genomics Functional (IGF)

Curated by ChEMBL
LigandPNGBDBM50221816(5-({N-[(1S)-5-amino-1-carbamoylpentyl]-1-[(3S)-1-[...)
Show SMILES CN([C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CC[C@@H](C1)C(=O)N([C@@H](CCCCN)C(N)=O)C(=O)c1ccc(c(c1)C([O-])=O)-c1c2ccc(N)c(c2oc2c(c(=[NH2+])ccc12)S([O-])(=O)=O)S([O-])(=O)=O)C(=O)CCc1ccc(O)cc1
Show InChI InChI=1S/C75H88N16O22S2/c1-89(60(96)29-16-39-12-18-44(92)19-13-39)57(35-41-14-20-45(93)21-15-41)70(101)88-54(34-40-8-3-2-4-9-40)68(99)85-52(27-28-58(79)94)67(98)87-55(37-59(80)95)69(100)86-53(10-7-32-84-75(82)83)73(104)90-33-30-43(38-90)72(103)91(56(66(81)97)11-5-6-31-76)71(102)42-17-22-46(49(36-42)74(105)106)61-47-23-25-50(77)64(114(107,108)109)62(47)113-63-48(61)24-26-51(78)65(63)115(110,111)112/h2-4,8-9,12-15,17-26,36,43,52-57,77,92-93H,5-7,10-11,16,27-35,37-38,76,78H2,1H3,(H2,79,94)(H2,80,95)(H2,81,97)(H,85,99)(H,86,100)(H,87,98)(H,88,101)(H,105,106)(H4,82,83,84)(H,107,108,109)(H,110,111,112)/p-2/t43-,52-,53-,54-,55-,56-,57+/m0/s1
Affinity DataKi:  1.95nMAssay Description:Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
Institute Genomics Functional (IGF)

Curated by ChEMBL
LigandPNGBDBM50221816(5-({N-[(1S)-5-amino-1-carbamoylpentyl]-1-[(3S)-1-[...)
Show SMILES CN([C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CC[C@@H](C1)C(=O)N([C@@H](CCCCN)C(N)=O)C(=O)c1ccc(c(c1)C([O-])=O)-c1c2ccc(N)c(c2oc2c(c(=[NH2+])ccc12)S([O-])(=O)=O)S([O-])(=O)=O)C(=O)CCc1ccc(O)cc1
Show InChI InChI=1S/C75H88N16O22S2/c1-89(60(96)29-16-39-12-18-44(92)19-13-39)57(35-41-14-20-45(93)21-15-41)70(101)88-54(34-40-8-3-2-4-9-40)68(99)85-52(27-28-58(79)94)67(98)87-55(37-59(80)95)69(100)86-53(10-7-32-84-75(82)83)73(104)90-33-30-43(38-90)72(103)91(56(66(81)97)11-5-6-31-76)71(102)42-17-22-46(49(36-42)74(105)106)61-47-23-25-50(77)64(114(107,108)109)62(47)113-63-48(61)24-26-51(78)65(63)115(110,111)112/h2-4,8-9,12-15,17-26,36,43,52-57,77,92-93H,5-7,10-11,16,27-35,37-38,76,78H2,1H3,(H2,79,94)(H2,80,95)(H2,81,97)(H,85,99)(H,86,100)(H,87,98)(H,88,101)(H,105,106)(H4,82,83,84)(H,107,108,109)(H,110,111,112)/p-2/t43-,52-,53-,54-,55-,56-,57+/m0/s1
Affinity DataKi:  2.10nMAssay Description:Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetVasopressin V1b receptor(Homo sapiens (Human))
Institute Genomics Functional (IGF)

Curated by ChEMBL
LigandPNGBDBM50221815(4-({[(6-{N-[(1S)-5-amino-1-carbamoylpentyl]-1-[(3S...)
Show SMILES CC1CC(C)(C)N=C2C1CC1=C(c3cc4C(C)CC(C)(C)Nc4c(c3OC1C2S([O-])(=O)=O)S([O-])(=O)=O)c1c(Cl)c(SCC(=O)NCCCCCC(=O)N([C@@H](CCCCN)C(N)=O)C(=O)[C@H]2CCN(C2)C(=O)[C@H](CCCN=C(N)N)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)N(C)C(=O)CCc2ccc(O)cc2)c(Cl)c(Cl)c1C([O-])=O
Show InChI InChI=1S/C94H122Cl3N17O23S3/c1-48-44-93(3,4)110-77-56(48)41-58-71(59-42-57-49(2)45-94(5,6)111-78(57)83(140(134,135)136)80(59)137-79(58)82(77)139(131,132)133)72-73(91(129)130)74(95)76(97)81(75(72)96)138-47-68(119)104-36-15-9-12-21-70(121)114(64(84(101)122)20-13-14-35-98)89(127)53-34-38-113(46-53)90(128)61(19-16-37-105-92(102)103)107-87(125)63(43-67(100)118)108-85(123)60(31-32-66(99)117)106-86(124)62(39-51-17-10-8-11-18-51)109-88(126)65(40-52-24-29-55(116)30-25-52)112(7)69(120)33-26-50-22-27-54(115)28-23-50/h8,10-11,17-18,22-25,27-30,41,48-49,53,57,60-65,80,83,110,115-116H,9,12-16,19-21,26,31-40,42-47,98H2,1-7H3,(H2,99,117)(H2,100,118)(H2,101,122)(H,104,119)(H,106,124)(H,107,125)(H,108,123)(H,109,126)(H,129,130)(H4,102,103,105)(H,131,132,133)(H,134,135,136)/p-3/t48?,49?,53-,57?,60-,61-,62-,63-,64-,65+,80?,83?/m0/s1
Affinity DataKi:  100nMAssay Description:Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetVasopressin V2 receptor(Homo sapiens (Human))
Institute Genomics Functional (IGF)

Curated by ChEMBL
LigandPNGBDBM50221816(5-({N-[(1S)-5-amino-1-carbamoylpentyl]-1-[(3S)-1-[...)
Show SMILES CN([C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CC[C@@H](C1)C(=O)N([C@@H](CCCCN)C(N)=O)C(=O)c1ccc(c(c1)C([O-])=O)-c1c2ccc(N)c(c2oc2c(c(=[NH2+])ccc12)S([O-])(=O)=O)S([O-])(=O)=O)C(=O)CCc1ccc(O)cc1
Show InChI InChI=1S/C75H88N16O22S2/c1-89(60(96)29-16-39-12-18-44(92)19-13-39)57(35-41-14-20-45(93)21-15-41)70(101)88-54(34-40-8-3-2-4-9-40)68(99)85-52(27-28-58(79)94)67(98)87-55(37-59(80)95)69(100)86-53(10-7-32-84-75(82)83)73(104)90-33-30-43(38-90)72(103)91(56(66(81)97)11-5-6-31-76)71(102)42-17-22-46(49(36-42)74(105)106)61-47-23-25-50(77)64(114(107,108)109)62(47)113-63-48(61)24-26-51(78)65(63)115(110,111)112/h2-4,8-9,12-15,17-26,36,43,52-57,77,92-93H,5-7,10-11,16,27-35,37-38,76,78H2,1H3,(H2,79,94)(H2,80,95)(H2,81,97)(H,85,99)(H,86,100)(H,87,98)(H,88,101)(H,105,106)(H4,82,83,84)(H,107,108,109)(H,110,111,112)/p-2/t43-,52-,53-,54-,55-,56-,57+/m0/s1
Affinity DataKi: >1.00E+3nMAssay Description:Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetVasopressin V2 receptor(Homo sapiens (Human))
Institute Genomics Functional (IGF)

Curated by ChEMBL
LigandPNGBDBM50221815(4-({[(6-{N-[(1S)-5-amino-1-carbamoylpentyl]-1-[(3S...)
Show SMILES CC1CC(C)(C)N=C2C1CC1=C(c3cc4C(C)CC(C)(C)Nc4c(c3OC1C2S([O-])(=O)=O)S([O-])(=O)=O)c1c(Cl)c(SCC(=O)NCCCCCC(=O)N([C@@H](CCCCN)C(N)=O)C(=O)[C@H]2CCN(C2)C(=O)[C@H](CCCN=C(N)N)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)N(C)C(=O)CCc2ccc(O)cc2)c(Cl)c(Cl)c1C([O-])=O
Show InChI InChI=1S/C94H122Cl3N17O23S3/c1-48-44-93(3,4)110-77-56(48)41-58-71(59-42-57-49(2)45-94(5,6)111-78(57)83(140(134,135)136)80(59)137-79(58)82(77)139(131,132)133)72-73(91(129)130)74(95)76(97)81(75(72)96)138-47-68(119)104-36-15-9-12-21-70(121)114(64(84(101)122)20-13-14-35-98)89(127)53-34-38-113(46-53)90(128)61(19-16-37-105-92(102)103)107-87(125)63(43-67(100)118)108-85(123)60(31-32-66(99)117)106-86(124)62(39-51-17-10-8-11-18-51)109-88(126)65(40-52-24-29-55(116)30-25-52)112(7)69(120)33-26-50-22-27-54(115)28-23-50/h8,10-11,17-18,22-25,27-30,41,48-49,53,57,60-65,80,83,110,115-116H,9,12-16,19-21,26,31-40,42-47,98H2,1-7H3,(H2,99,117)(H2,100,118)(H2,101,122)(H,104,119)(H,106,124)(H,107,125)(H,108,123)(H,109,126)(H,129,130)(H4,102,103,105)(H,131,132,133)(H,134,135,136)/p-3/t48?,49?,53-,57?,60-,61-,62-,63-,64-,65+,80?,83?/m0/s1
Affinity DataKi: >1.00E+3nMAssay Description:Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetVasopressin V1b receptor(Homo sapiens (Human))
Institute Genomics Functional (IGF)

Curated by ChEMBL
LigandPNGBDBM50221816(5-({N-[(1S)-5-amino-1-carbamoylpentyl]-1-[(3S)-1-[...)
Show SMILES CN([C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CC[C@@H](C1)C(=O)N([C@@H](CCCCN)C(N)=O)C(=O)c1ccc(c(c1)C([O-])=O)-c1c2ccc(N)c(c2oc2c(c(=[NH2+])ccc12)S([O-])(=O)=O)S([O-])(=O)=O)C(=O)CCc1ccc(O)cc1
Show InChI InChI=1S/C75H88N16O22S2/c1-89(60(96)29-16-39-12-18-44(92)19-13-39)57(35-41-14-20-45(93)21-15-41)70(101)88-54(34-40-8-3-2-4-9-40)68(99)85-52(27-28-58(79)94)67(98)87-55(37-59(80)95)69(100)86-53(10-7-32-84-75(82)83)73(104)90-33-30-43(38-90)72(103)91(56(66(81)97)11-5-6-31-76)71(102)42-17-22-46(49(36-42)74(105)106)61-47-23-25-50(77)64(114(107,108)109)62(47)113-63-48(61)24-26-51(78)65(63)115(110,111)112/h2-4,8-9,12-15,17-26,36,43,52-57,77,92-93H,5-7,10-11,16,27-35,37-38,76,78H2,1H3,(H2,79,94)(H2,80,95)(H2,81,97)(H,85,99)(H,86,100)(H,87,98)(H,88,101)(H,105,106)(H4,82,83,84)(H,107,108,109)(H,110,111,112)/p-2/t43-,52-,53-,54-,55-,56-,57+/m0/s1
Affinity DataKi: >1.00E+3nMAssay Description:Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cellsMore data for this Ligand-Target Pair