Compile Data Set for Download or QSAR
Found 65 Enz. Inhib. hit(s) with all data for entry = 50046945
TargetOxytocin receptor(Homo sapiens (Human))
The University of Sydney

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 DataKi:  0.800nMAssay Description:Agonist activity at human oxytocin receptor expressed in HEK293 cells assessed as increase in IP1 accumulation preincubated for 1 hr followed by addi...More data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139178(CHEMBL3763342)
Show SMILES Cc1cc(ccc1CNC(=O)N1CCN(Cc2cc(O)cc(O)c2)CC1)C(=O)N1Cc2cnn(C)c2Nc2ccccc12
Show InChI InChI=1S/C32H35N7O4/c1-21-13-23(31(42)39-20-25-18-34-36(2)30(25)35-28-5-3-4-6-29(28)39)7-8-24(21)17-33-32(43)38-11-9-37(10-12-38)19-22-14-26(40)16-27(41)15-22/h3-8,13-16,18,35,40-41H,9-12,17,19-20H2,1-2H3,(H,33,43)
Affinity DataKi:  27nMAssay Description:Agonist activity at human oxytocin receptor expressed in HEK293 cells assessed as increase in IP1 accumulation preincubated for 1 hr followed by addi...More data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139178(CHEMBL3763342)
Show SMILES Cc1cc(ccc1CNC(=O)N1CCN(Cc2cc(O)cc(O)c2)CC1)C(=O)N1Cc2cnn(C)c2Nc2ccccc12
Show InChI InChI=1S/C32H35N7O4/c1-21-13-23(31(42)39-20-25-18-34-36(2)30(25)35-28-5-3-4-6-29(28)39)7-8-24(21)17-33-32(43)38-11-9-37(10-12-38)19-22-14-26(40)16-27(41)15-22/h3-8,13-16,18,35,40-41H,9-12,17,19-20H2,1-2H3,(H,33,43)
Affinity DataKi:  58nMAssay Description:Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate-reader methodMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139179(CHEMBL3763951)
Show SMILES COc1cc(CN2CCN(CC2)C(=O)NCc2ccc(cc2C)C(=O)N2Cc3cnn(C)c3Nc3ccccc23)cc(OC)c1
Show InChI InChI=1S/C34H39N7O4/c1-23-15-25(33(42)41-22-27-20-36-38(2)32(27)37-30-7-5-6-8-31(30)41)9-10-26(23)19-35-34(43)40-13-11-39(12-14-40)21-24-16-28(44-3)18-29(17-24)45-4/h5-10,15-18,20,37H,11-14,19,21-22H2,1-4H3,(H,35,43)
Affinity DataKi:  62nMAssay Description:Agonist activity at human oxytocin receptor expressed in HEK293 cells assessed as increase in IP1 accumulation preincubated for 1 hr followed by addi...More data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139373(CHEMBL3763823)
Show SMILES Cn1ncc2CN(C(=O)CCCCCCCN3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12
Show InChI InChI=1S/C30H40N6O3/c1-33-30-24(20-31-33)22-36(28-10-7-6-9-27(28)32-30)29(39)11-5-3-2-4-8-12-34-13-15-35(16-14-34)21-23-17-25(37)19-26(38)18-23/h6-7,9-10,17-20,32,37-38H,2-5,8,11-16,21-22H2,1H3
Affinity DataKi:  64nMAssay Description:Antagonist activity at human vasopressin 1a receptor expressed in HEK293 cells assessed as inhibition of vasopressin induced IP1 accumulation pretrea...More data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139178(CHEMBL3763342)
Show SMILES Cc1cc(ccc1CNC(=O)N1CCN(Cc2cc(O)cc(O)c2)CC1)C(=O)N1Cc2cnn(C)c2Nc2ccccc12
Show InChI InChI=1S/C32H35N7O4/c1-21-13-23(31(42)39-20-25-18-34-36(2)30(25)35-28-5-3-4-6-29(28)39)7-8-24(21)17-33-32(43)38-11-9-37(10-12-38)19-22-14-26(40)16-27(41)15-22/h3-8,13-16,18,35,40-41H,9-12,17,19-20H2,1-2H3,(H,33,43)
Affinity DataKi:  113nMAssay Description:Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate-reader methodMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139183(CHEMBL3763217)
Show SMILES Cn1ncc2CN(C(=O)CCCCCCN3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12
Show InChI InChI=1S/C29H38N6O3/c1-32-29-23(19-30-32)21-35(27-9-6-5-8-26(27)31-29)28(38)10-4-2-3-7-11-33-12-14-34(15-13-33)20-22-16-24(36)18-25(37)17-22/h5-6,8-9,16-19,31,36-37H,2-4,7,10-15,20-21H2,1H3
Affinity DataKi:  130nMAssay Description:Antagonist activity at human vasopressin 1a receptor expressed in HEK293 cells assessed as inhibition of vasopressin induced IP1 accumulation pretrea...More data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139176(CHEMBL3763174)
Show SMILES COc1cc(CN2CCN(CCCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc34)CC2)cc(OC)c1
Show InChI InChI=1S/C31H42N6O3/c1-34-31-25(21-32-34)23-37(29-11-8-7-10-28(29)33-31)30(38)12-6-4-5-9-13-35-14-16-36(17-15-35)22-24-18-26(39-2)20-27(19-24)40-3/h7-8,10-11,18-21,33H,4-6,9,12-17,22-23H2,1-3H3
Affinity DataKi:  195nMAssay Description:Antagonist activity at human vasopressin 1a receptor expressed in HEK293 cells assessed as inhibition of vasopressin induced IP1 accumulation pretrea...More data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139178(CHEMBL3763342)
Show SMILES Cc1cc(ccc1CNC(=O)N1CCN(Cc2cc(O)cc(O)c2)CC1)C(=O)N1Cc2cnn(C)c2Nc2ccccc12
Show InChI InChI=1S/C32H35N7O4/c1-21-13-23(31(42)39-20-25-18-34-36(2)30(25)35-28-5-3-4-6-29(28)39)7-8-24(21)17-33-32(43)38-11-9-37(10-12-38)19-22-14-26(40)16-27(41)15-22/h3-8,13-16,18,35,40-41H,9-12,17,19-20H2,1-2H3,(H,33,43)
Affinity DataKi:  230nMAssay Description:Agonist activity at human oxytocin receptor expressed in HEK293 cells assessed as increase in IP1 accumulation preincubated for 1 hr followed by addi...More data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139177(CHEMBL3765689)
Show SMILES COc1cc(CN2CCN(CCCCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc34)CC2)cc(OC)c1
Show InChI InChI=1S/C32H44N6O3/c1-35-32-26(22-33-35)24-38(30-12-9-8-11-29(30)34-32)31(39)13-7-5-4-6-10-14-36-15-17-37(18-16-36)23-25-19-27(40-2)21-28(20-25)41-3/h8-9,11-12,19-22,34H,4-7,10,13-18,23-24H2,1-3H3
Affinity DataKi:  248nMAssay Description:Agonist activity at human oxytocin receptor expressed in HEK293 cells assessed as increase in IP1 accumulation preincubated for 1 hr followed by addi...More data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139146(CHEMBL3765356)
Show SMILES COc1cc(CN2CCN(CCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc34)CC2)cc(OC)c1
Show InChI InChI=1S/C30H40N6O3/c1-33-30-24(20-31-33)22-36(28-10-7-6-9-27(28)32-30)29(37)11-5-4-8-12-34-13-15-35(16-14-34)21-23-17-25(38-2)19-26(18-23)39-3/h6-7,9-10,17-20,32H,4-5,8,11-16,21-22H2,1-3H3
Affinity DataKi:  266nMAssay Description:Antagonist activity at human vasopressin 1a receptor expressed in HEK293 cells assessed as inhibition of vasopressin induced IP1 accumulation pretrea...More data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139138(CHEMBL3763620)
Show SMILES COc1cc(CN2CCN(CCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc34)CC2)cc(OC)c1
Show InChI InChI=1S/C29H38N6O3/c1-32-29-23(19-30-32)21-35(27-9-5-4-8-26(27)31-29)28(36)10-6-7-11-33-12-14-34(15-13-33)20-22-16-24(37-2)18-25(17-22)38-3/h4-5,8-9,16-19,31H,6-7,10-15,20-21H2,1-3H3
Affinity DataKi:  409nMAssay Description:Antagonist activity at human vasopressin 1a receptor expressed in HEK293 cells assessed as inhibition of vasopressin induced IP1 accumulation pretrea...More data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139182(CHEMBL3765525)
Show SMILES Cn1ncc2CN(C(=O)CCCCCN3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12
Show InChI InChI=1S/C28H36N6O3/c1-31-28-22(18-29-31)20-34(26-8-5-4-7-25(26)30-28)27(37)9-3-2-6-10-32-11-13-33(14-12-32)19-21-15-23(35)17-24(36)16-21/h4-5,7-8,15-18,30,35-36H,2-3,6,9-14,19-20H2,1H3
Affinity DataKi:  449nMAssay Description:Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate-reader methodMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139180(CHEMBL3764572)
Show SMILES Cn1ncc2CN(C(=O)CCCCN3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12
Show InChI InChI=1S/C27H34N6O3/c1-30-27-21(17-28-30)19-33(25-7-3-2-6-24(25)29-27)26(36)8-4-5-9-31-10-12-32(13-11-31)18-20-14-22(34)16-23(35)15-20/h2-3,6-7,14-17,29,34-35H,4-5,8-13,18-19H2,1H3
Affinity DataKi:  466nMAssay Description:Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate reader analysisMore data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139179(CHEMBL3763951)
Show SMILES COc1cc(CN2CCN(CC2)C(=O)NCc2ccc(cc2C)C(=O)N2Cc3cnn(C)c3Nc3ccccc23)cc(OC)c1
Show InChI InChI=1S/C34H39N7O4/c1-23-15-25(33(42)41-22-27-20-36-38(2)32(27)37-30-7-5-6-8-31(30)41)9-10-26(23)19-35-34(43)40-13-11-39(12-14-40)21-24-16-28(44-3)18-29(17-24)45-4/h5-10,15-18,20,37H,11-14,19,21-22H2,1-4H3,(H,35,43)
Affinity DataKi:  801nMAssay Description:Antagonist activity at human vasopressin 1a receptor expressed in HEK293 cells assessed as inhibition of vasopressin induced IP1 accumulation pretrea...More data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139146(CHEMBL3765356)
Show SMILES COc1cc(CN2CCN(CCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc34)CC2)cc(OC)c1
Show InChI InChI=1S/C30H40N6O3/c1-33-30-24(20-31-33)22-36(28-10-7-6-9-27(28)32-30)29(37)11-5-4-8-12-34-13-15-35(16-14-34)21-23-17-25(38-2)19-26(18-23)39-3/h6-7,9-10,17-20,32H,4-5,8,11-16,21-22H2,1-3H3
Affinity DataKi:  7.45E+3nMAssay Description:Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate reader analysisMore data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139373(CHEMBL3763823)
Show SMILES Cn1ncc2CN(C(=O)CCCCCCCN3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12
Show InChI InChI=1S/C30H40N6O3/c1-33-30-24(20-31-33)22-36(28-10-7-6-9-27(28)32-30)29(39)11-5-3-2-4-8-12-34-13-15-35(16-14-34)21-23-17-25(37)19-26(38)18-23/h6-7,9-10,17-20,32,37-38H,2-5,8,11-16,21-22H2,1H3
Affinity DataKi:  8.35E+3nMAssay Description:Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate reader analysisMore data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139183(CHEMBL3763217)
Show SMILES Cn1ncc2CN(C(=O)CCCCCCN3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12
Show InChI InChI=1S/C29H38N6O3/c1-32-29-23(19-30-32)21-35(27-9-6-5-8-26(27)31-29)28(38)10-4-2-3-7-11-33-12-14-34(15-13-33)20-22-16-24(36)18-25(37)17-22/h5-6,8-9,16-19,31,36-37H,2-4,7,10-15,20-21H2,1H3
Affinity DataKi: >1.00E+4nMAssay Description:Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate reader analysisMore data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139180(CHEMBL3764572)
Show SMILES Cn1ncc2CN(C(=O)CCCCN3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12
Show InChI InChI=1S/C27H34N6O3/c1-30-27-21(17-28-30)19-33(25-7-3-2-6-24(25)29-27)26(36)8-4-5-9-31-10-12-32(13-11-31)18-20-14-22(34)16-23(35)15-20/h2-3,6-7,14-17,29,34-35H,4-5,8-13,18-19H2,1H3
Affinity DataKi: >1.00E+4nMAssay Description:Displacement of [Tyrosyl-2,6-3H]-Oxytocin from recombinant human oxytocin receptor expressed in CHO-DUKX-A2 cells after 180 mins by liquid scintillat...More data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139138(CHEMBL3763620)
Show SMILES COc1cc(CN2CCN(CCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc34)CC2)cc(OC)c1
Show InChI InChI=1S/C29H38N6O3/c1-32-29-23(19-30-32)21-35(27-9-5-4-8-26(27)31-29)28(36)10-6-7-11-33-12-14-34(15-13-33)20-22-16-24(37-2)18-25(17-22)38-3/h4-5,8-9,16-19,31H,6-7,10-15,20-21H2,1-3H3
Affinity DataKi: >1.00E+4nMAssay Description:Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate reader analysisMore data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139182(CHEMBL3765525)
Show SMILES Cn1ncc2CN(C(=O)CCCCCN3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12
Show InChI InChI=1S/C28H36N6O3/c1-31-28-22(18-29-31)20-34(26-8-5-4-7-25(26)30-28)27(37)9-3-2-6-10-32-11-13-33(14-12-32)19-21-15-23(35)17-24(36)16-21/h4-5,7-8,15-18,30,35-36H,2-3,6,9-14,19-20H2,1H3
Affinity DataKi: >1.00E+4nMAssay Description:Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate reader analysisMore data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139177(CHEMBL3765689)
Show SMILES COc1cc(CN2CCN(CCCCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc34)CC2)cc(OC)c1
Show InChI InChI=1S/C32H44N6O3/c1-35-32-26(22-33-35)24-38(30-12-9-8-11-29(30)34-32)31(39)13-7-5-4-6-10-14-36-15-17-37(18-16-36)23-25-19-27(40-2)21-28(20-25)41-3/h8-9,11-12,19-22,34H,4-7,10,13-18,23-24H2,1-3H3
Affinity DataKi: >1.00E+4nMAssay Description:Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate reader analysisMore data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139176(CHEMBL3763174)
Show SMILES COc1cc(CN2CCN(CCCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc34)CC2)cc(OC)c1
Show InChI InChI=1S/C31H42N6O3/c1-34-31-25(21-32-34)23-37(29-11-8-7-10-28(29)33-31)30(38)12-6-4-5-9-13-35-14-16-36(17-15-35)22-24-18-26(39-2)20-27(19-24)40-3/h7-8,10-11,18-21,33H,4-6,9,12-17,22-23H2,1-3H3
Affinity DataKi: >1.00E+4nMAssay Description:Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate reader analysisMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139178(CHEMBL3763342)
Show SMILES Cc1cc(ccc1CNC(=O)N1CCN(Cc2cc(O)cc(O)c2)CC1)C(=O)N1Cc2cnn(C)c2Nc2ccccc12
Show InChI InChI=1S/C32H35N7O4/c1-21-13-23(31(42)39-20-25-18-34-36(2)30(25)35-28-5-3-4-6-29(28)39)7-8-24(21)17-33-32(43)38-11-9-37(10-12-38)19-22-14-26(40)16-27(41)15-22/h3-8,13-16,18,35,40-41H,9-12,17,19-20H2,1-2H3,(H,33,43)
Affinity DataIC50: 613nMAssay Description:Displacement of [Tyrosyl-2,6-3H]-Oxytocin from recombinant human oxytocin receptor expressed in CHO-DUKX-A2 cells after 180 mins by liquid scintillat...More data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139179(CHEMBL3763951)
Show SMILES COc1cc(CN2CCN(CC2)C(=O)NCc2ccc(cc2C)C(=O)N2Cc3cnn(C)c3Nc3ccccc23)cc(OC)c1
Show InChI InChI=1S/C34H39N7O4/c1-23-15-25(33(42)41-22-27-20-36-38(2)32(27)37-30-7-5-6-8-31(30)41)9-10-26(23)19-35-34(43)40-13-11-39(12-14-40)21-24-16-28(44-3)18-29(17-24)45-4/h5-10,15-18,20,37H,11-14,19,21-22H2,1-4H3,(H,35,43)
Affinity DataIC50: 1.11E+3nMAssay Description:Antagonist activity at human vasopressin 1a receptor expressed in HEK293 cells assessed as inhibition of vasopressin induced IP1 accumulation pretrea...More data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139179(CHEMBL3763951)
Show SMILES COc1cc(CN2CCN(CC2)C(=O)NCc2ccc(cc2C)C(=O)N2Cc3cnn(C)c3Nc3ccccc23)cc(OC)c1
Show InChI InChI=1S/C34H39N7O4/c1-23-15-25(33(42)41-22-27-20-36-38(2)32(27)37-30-7-5-6-8-31(30)41)9-10-26(23)19-35-34(43)40-13-11-39(12-14-40)21-24-16-28(44-3)18-29(17-24)45-4/h5-10,15-18,20,37H,11-14,19,21-22H2,1-4H3,(H,35,43)
Affinity DataIC50: 4.13E+3nMAssay Description:Antagonist activity at human oxytocin receptor expressed in HEK293 cells assessed as inhibition of oxytocin induced IP1 accumulation pretreated for 3...More data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139373(CHEMBL3763823)
Show SMILES Cn1ncc2CN(C(=O)CCCCCCCN3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12
Show InChI InChI=1S/C30H40N6O3/c1-33-30-24(20-31-33)22-36(28-10-7-6-9-27(28)32-30)29(39)11-5-3-2-4-8-12-34-13-15-35(16-14-34)21-23-17-25(37)19-26(38)18-23/h6-7,9-10,17-20,32,37-38H,2-5,8,11-16,21-22H2,1H3
Affinity DataIC50: 4.67E+3nMAssay Description:Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate-reader methodMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139177(CHEMBL3765689)
Show SMILES COc1cc(CN2CCN(CCCCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc34)CC2)cc(OC)c1
Show InChI InChI=1S/C32H44N6O3/c1-35-32-26(22-33-35)24-38(30-12-9-8-11-29(30)34-32)31(39)13-7-5-4-6-10-14-36-15-17-37(18-16-36)23-25-19-27(40-2)21-28(20-25)41-3/h8-9,11-12,19-22,34H,4-7,10,13-18,23-24H2,1-3H3
Affinity DataIC50: 7.67E+3nMAssay Description:Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate-reader methodMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139146(CHEMBL3765356)
Show SMILES COc1cc(CN2CCN(CCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc34)CC2)cc(OC)c1
Show InChI InChI=1S/C30H40N6O3/c1-33-30-24(20-31-33)22-36(28-10-7-6-9-27(28)32-30)29(37)11-5-4-8-12-34-13-15-35(16-14-34)21-23-17-25(38-2)19-26(18-23)39-3/h6-7,9-10,17-20,32H,4-5,8,11-16,21-22H2,1-3H3
Affinity DataIC50: 8.20E+3nMAssay Description:Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate-reader methodMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139180(CHEMBL3764572)
Show SMILES Cn1ncc2CN(C(=O)CCCCN3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12
Show InChI InChI=1S/C27H34N6O3/c1-30-27-21(17-28-30)19-33(25-7-3-2-6-24(25)29-27)26(36)8-4-5-9-31-10-12-32(13-11-31)18-20-14-22(34)16-23(35)15-20/h2-3,6-7,14-17,29,34-35H,4-5,8-13,18-19H2,1H3
Affinity DataIC50: 1.00E+4nMAssay Description:Agonist activity at human oxytocin receptor expressed in HEK293 cells assessed as increase in IP1 accumulation preincubated for 1 hr followed by addi...More data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139178(CHEMBL3763342)
Show SMILES Cc1cc(ccc1CNC(=O)N1CCN(Cc2cc(O)cc(O)c2)CC1)C(=O)N1Cc2cnn(C)c2Nc2ccccc12
Show InChI InChI=1S/C32H35N7O4/c1-21-13-23(31(42)39-20-25-18-34-36(2)30(25)35-28-5-3-4-6-29(28)39)7-8-24(21)17-33-32(43)38-11-9-37(10-12-38)19-22-14-26(40)16-27(41)15-22/h3-8,13-16,18,35,40-41H,9-12,17,19-20H2,1-2H3,(H,33,43)
Affinity DataIC50: 1.00E+4nMAssay Description:Antagonist activity at human oxytocin receptor expressed in HEK293 cells assessed as inhibition of oxytocin induced IP1 accumulation pretreated for 3...More data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139183(CHEMBL3763217)
Show SMILES Cn1ncc2CN(C(=O)CCCCCCN3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12
Show InChI InChI=1S/C29H38N6O3/c1-32-29-23(19-30-32)21-35(27-9-6-5-8-26(27)31-29)28(38)10-4-2-3-7-11-33-12-14-34(15-13-33)20-22-16-24(36)18-25(37)17-22/h5-6,8-9,16-19,31,36-37H,2-4,7,10-15,20-21H2,1H3
Affinity DataIC50: 1.00E+4nMAssay Description:Antagonist activity at human oxytocin receptor expressed in HEK293 cells assessed as inhibition of oxytocin induced IP1 accumulation pretreated for 3...More data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139183(CHEMBL3763217)
Show SMILES Cn1ncc2CN(C(=O)CCCCCCN3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12
Show InChI InChI=1S/C29H38N6O3/c1-32-29-23(19-30-32)21-35(27-9-6-5-8-26(27)31-29)28(38)10-4-2-3-7-11-33-12-14-34(15-13-33)20-22-16-24(36)18-25(37)17-22/h5-6,8-9,16-19,31,36-37H,2-4,7,10-15,20-21H2,1H3
Affinity DataIC50: 1.00E+4nMAssay Description:Antagonist activity at human oxytocin receptor expressed in HEK293 cells assessed as inhibition of oxytocin induced IP1 accumulation pretreated for 3...More data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139373(CHEMBL3763823)
Show SMILES Cn1ncc2CN(C(=O)CCCCCCCN3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12
Show InChI InChI=1S/C30H40N6O3/c1-33-30-24(20-31-33)22-36(28-10-7-6-9-27(28)32-30)29(39)11-5-3-2-4-8-12-34-13-15-35(16-14-34)21-23-17-25(37)19-26(38)18-23/h6-7,9-10,17-20,32,37-38H,2-5,8,11-16,21-22H2,1H3
Affinity DataIC50: 1.00E+4nMAssay Description:Antagonist activity at human oxytocin receptor expressed in HEK293 cells assessed as inhibition of oxytocin induced IP1 accumulation pretreated for 3...More data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139138(CHEMBL3763620)
Show SMILES COc1cc(CN2CCN(CCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc34)CC2)cc(OC)c1
Show InChI InChI=1S/C29H38N6O3/c1-32-29-23(19-30-32)21-35(27-9-5-4-8-26(27)31-29)28(36)10-6-7-11-33-12-14-34(15-13-33)20-22-16-24(37-2)18-25(17-22)38-3/h4-5,8-9,16-19,31H,6-7,10-15,20-21H2,1-3H3
Affinity DataIC50: 1.00E+4nMAssay Description:Antagonist activity at human oxytocin receptor expressed in HEK293 cells assessed as inhibition of oxytocin induced IP1 accumulation pretreated for 3...More data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139146(CHEMBL3765356)
Show SMILES COc1cc(CN2CCN(CCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc34)CC2)cc(OC)c1
Show InChI InChI=1S/C30H40N6O3/c1-33-30-24(20-31-33)22-36(28-10-7-6-9-27(28)32-30)29(37)11-5-4-8-12-34-13-15-35(16-14-34)21-23-17-25(38-2)19-26(18-23)39-3/h6-7,9-10,17-20,32H,4-5,8,11-16,21-22H2,1-3H3
Affinity DataIC50: 1.00E+4nMAssay Description:Antagonist activity at human oxytocin receptor expressed in HEK293 cells assessed as inhibition of oxytocin induced IP1 accumulation pretreated for 3...More data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139176(CHEMBL3763174)
Show SMILES COc1cc(CN2CCN(CCCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc34)CC2)cc(OC)c1
Show InChI InChI=1S/C31H42N6O3/c1-34-31-25(21-32-34)23-37(29-11-8-7-10-28(29)33-31)30(38)12-6-4-5-9-13-35-14-16-36(17-15-35)22-24-18-26(39-2)20-27(19-24)40-3/h7-8,10-11,18-21,33H,4-6,9,12-17,22-23H2,1-3H3
Affinity DataIC50: 1.00E+4nMAssay Description:Antagonist activity at human oxytocin receptor expressed in HEK293 cells assessed as inhibition of oxytocin induced IP1 accumulation pretreated for 3...More data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139177(CHEMBL3765689)
Show SMILES COc1cc(CN2CCN(CCCCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc34)CC2)cc(OC)c1
Show InChI InChI=1S/C32H44N6O3/c1-35-32-26(22-33-35)24-38(30-12-9-8-11-29(30)34-32)31(39)13-7-5-4-6-10-14-36-15-17-37(18-16-36)23-25-19-27(40-2)21-28(20-25)41-3/h8-9,11-12,19-22,34H,4-7,10,13-18,23-24H2,1-3H3
Affinity DataIC50: 1.00E+4nMAssay Description:Antagonist activity at human oxytocin receptor expressed in HEK293 cells assessed as inhibition of oxytocin induced IP1 accumulation pretreated for 3...More data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139182(CHEMBL3765525)
Show SMILES Cn1ncc2CN(C(=O)CCCCCN3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12
Show InChI InChI=1S/C28H36N6O3/c1-31-28-22(18-29-31)20-34(26-8-5-4-7-25(26)30-28)27(37)9-3-2-6-10-32-11-13-33(14-12-32)19-21-15-23(35)17-24(36)16-21/h4-5,7-8,15-18,30,35-36H,2-3,6,9-14,19-20H2,1H3
Affinity DataIC50: 1.00E+4nMAssay Description:Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate-reader methodMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139138(CHEMBL3763620)
Show SMILES COc1cc(CN2CCN(CCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc34)CC2)cc(OC)c1
Show InChI InChI=1S/C29H38N6O3/c1-32-29-23(19-30-32)21-35(27-9-5-4-8-26(27)31-29)28(36)10-6-7-11-33-12-14-34(15-13-33)20-22-16-24(37-2)18-25(17-22)38-3/h4-5,8-9,16-19,31H,6-7,10-15,20-21H2,1-3H3
Affinity DataIC50: 1.00E+4nMAssay Description:Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate-reader methodMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139176(CHEMBL3763174)
Show SMILES COc1cc(CN2CCN(CCCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc34)CC2)cc(OC)c1
Show InChI InChI=1S/C31H42N6O3/c1-34-31-25(21-32-34)23-37(29-11-8-7-10-28(29)33-31)30(38)12-6-4-5-9-13-35-14-16-36(17-15-35)22-24-18-26(39-2)20-27(19-24)40-3/h7-8,10-11,18-21,33H,4-6,9,12-17,22-23H2,1-3H3
Affinity DataIC50: 1.00E+4nMAssay Description:Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate-reader methodMore data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139182(CHEMBL3765525)
Show SMILES Cn1ncc2CN(C(=O)CCCCCN3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12
Show InChI InChI=1S/C28H36N6O3/c1-31-28-22(18-29-31)20-34(26-8-5-4-7-25(26)30-28)27(37)9-3-2-6-10-32-11-13-33(14-12-32)19-21-15-23(35)17-24(36)16-21/h4-5,7-8,15-18,30,35-36H,2-3,6,9-14,19-20H2,1H3
Affinity DataIC50: 1.00E+4nMAssay Description:Agonist activity at recombinant human oxytocin receptor expressed in CHO-DUKX-A2 cells assessed as change in intracellular calcium level by FLIPR ass...More data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139180(CHEMBL3764572)
Show SMILES Cn1ncc2CN(C(=O)CCCCN3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12
Show InChI InChI=1S/C27H34N6O3/c1-30-27-21(17-28-30)19-33(25-7-3-2-6-24(25)29-27)26(36)8-4-5-9-31-10-12-32(13-11-31)18-20-14-22(34)16-23(35)15-20/h2-3,6-7,14-17,29,34-35H,4-5,8-13,18-19H2,1H3
Affinity DataIC50: 1.00E+4nMAssay Description:Binding affinity to vasopressin 1a receptor (unknown origin)More data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139178(CHEMBL3763342)
Show SMILES Cc1cc(ccc1CNC(=O)N1CCN(Cc2cc(O)cc(O)c2)CC1)C(=O)N1Cc2cnn(C)c2Nc2ccccc12
Show InChI InChI=1S/C32H35N7O4/c1-21-13-23(31(42)39-20-25-18-34-36(2)30(25)35-28-5-3-4-6-29(28)39)7-8-24(21)17-33-32(43)38-11-9-37(10-12-38)19-22-14-26(40)16-27(41)15-22/h3-8,13-16,18,35,40-41H,9-12,17,19-20H2,1-2H3,(H,33,43)
Affinity DataEC50:  61nMAssay Description:Antagonist activity at human oxytocin receptor expressed in HEK293 cells assessed as inhibition of oxytocin induced IP1 accumulation pretreated for 3...More data for this Ligand-Target Pair
TargetOxytocin receptor(Homo sapiens (Human))
The University of Sydney

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:  3nMAssay Description:Agonist activity at recombinant human oxytocin receptor expressed in CHO-DUKX-A2 cells assessed as change in intracellular calcium level by FLIPR ass...More data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139178(CHEMBL3763342)
Show SMILES Cc1cc(ccc1CNC(=O)N1CCN(Cc2cc(O)cc(O)c2)CC1)C(=O)N1Cc2cnn(C)c2Nc2ccccc12
Show InChI InChI=1S/C32H35N7O4/c1-21-13-23(31(42)39-20-25-18-34-36(2)30(25)35-28-5-3-4-6-29(28)39)7-8-24(21)17-33-32(43)38-11-9-37(10-12-38)19-22-14-26(40)16-27(41)15-22/h3-8,13-16,18,35,40-41H,9-12,17,19-20H2,1-2H3,(H,33,43)
Affinity DataEC50: >1.00E+4nMAssay Description:Agonist activity at human vasopressin 1a receptor expressed in HEK293 cells assessed as increase in IP1 accumulation preincubated for 1 hr followed b...More data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139179(CHEMBL3763951)
Show SMILES COc1cc(CN2CCN(CC2)C(=O)NCc2ccc(cc2C)C(=O)N2Cc3cnn(C)c3Nc3ccccc23)cc(OC)c1
Show InChI InChI=1S/C34H39N7O4/c1-23-15-25(33(42)41-22-27-20-36-38(2)32(27)37-30-7-5-6-8-31(30)41)9-10-26(23)19-35-34(43)40-13-11-39(12-14-40)21-24-16-28(44-3)18-29(17-24)45-4/h5-10,15-18,20,37H,11-14,19,21-22H2,1-4H3,(H,35,43)
Affinity DataEC50: >1.00E+4nMAssay Description:Agonist activity at human vasopressin 1a receptor expressed in HEK293 cells assessed as increase in IP1 accumulation preincubated for 1 hr followed b...More data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139180(CHEMBL3764572)
Show SMILES Cn1ncc2CN(C(=O)CCCCN3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12
Show InChI InChI=1S/C27H34N6O3/c1-30-27-21(17-28-30)19-33(25-7-3-2-6-24(25)29-27)26(36)8-4-5-9-31-10-12-32(13-11-31)18-20-14-22(34)16-23(35)15-20/h2-3,6-7,14-17,29,34-35H,4-5,8-13,18-19H2,1H3
Affinity DataEC50: >1.00E+4nMAssay Description:Agonist activity at human vasopressin 1a receptor expressed in HEK293 cells assessed as increase in IP1 accumulation preincubated for 1 hr followed b...More data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139182(CHEMBL3765525)
Show SMILES Cn1ncc2CN(C(=O)CCCCCN3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12
Show InChI InChI=1S/C28H36N6O3/c1-31-28-22(18-29-31)20-34(26-8-5-4-7-25(26)30-28)27(37)9-3-2-6-10-32-11-13-33(14-12-32)19-21-15-23(35)17-24(36)16-21/h4-5,7-8,15-18,30,35-36H,2-3,6,9-14,19-20H2,1H3
Affinity DataEC50: >1.00E+4nMAssay Description:Agonist activity at human vasopressin 1a receptor expressed in HEK293 cells assessed as increase in IP1 accumulation preincubated for 1 hr followed b...More data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
The University of Sydney

Curated by ChEMBL
LigandPNGBDBM50139183(CHEMBL3763217)
Show SMILES Cn1ncc2CN(C(=O)CCCCCCN3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12
Show InChI InChI=1S/C29H38N6O3/c1-32-29-23(19-30-32)21-35(27-9-6-5-8-26(27)31-29)28(38)10-4-2-3-7-11-33-12-14-34(15-13-33)20-22-16-24(36)18-25(37)17-22/h5-6,8-9,16-19,31,36-37H,2-4,7,10-15,20-21H2,1H3
Affinity DataEC50: >1.00E+4nMAssay Description:Agonist activity at human vasopressin 1a receptor expressed in HEK293 cells assessed as increase in IP1 accumulation preincubated for 1 hr followed b...More data for this Ligand-Target Pair
Displayed 1 to 50 (of 65 total ) | Next | Last >>
Jump to: