BDBM50370108 CHEMBL1790713

SMILES CC[C@@H](C)[C@H]1NC(=O)[C@](C)(NC(=O)CC2(CCCCC2)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](NC1=O)[C@@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=O)c1ccc2C(=O)OC3(c2c1)c1ccc(O)cc1Oc1cc(O)ccc31)C(=O)N[C@H](C(N)=O)c1ccc(O)cc1)c1ccc(O)cc1

InChI Key InChIKey=BBABDJYQAOTGDM-ICAZMPRUSA-N

Data  4 KI

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50370108   

TargetOxytocin receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50370108(CHEMBL1790713)
Show SMILES CC[C@@H](C)[C@H]1NC(=O)[C@](C)(NC(=O)CC2(CCCCC2)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](NC1=O)[C@@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=O)c1ccc2C(=O)OC3(c2c1)c1ccc(O)cc1Oc1cc(O)ccc31)C(=O)N[C@H](C(N)=O)c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C73H85N11O19S2/c1-5-37(2)58-66(97)80-59(38(3)85)67(98)78-51(34-56(74)90)64(95)79-52(36-104-105-72(27-7-6-8-28-72)35-57(91)83-71(4,70(101)82-58)41-16-20-43(87)21-17-41)68(99)84-30-10-12-53(84)65(96)77-50(63(94)81-60(61(75)92)39-13-18-42(86)19-14-39)11-9-29-76-62(93)40-15-24-46-49(31-40)73(103-69(46)100)47-25-22-44(88)32-54(47)102-55-33-45(89)23-26-48(55)73/h13-26,31-33,37-38,50-53,58-60,85-89H,5-12,27-30,34-36H2,1-4H3,(H2,74,90)(H2,75,92)(H,76,93)(H,77,96)(H,78,98)(H,79,95)(H,80,97)(H,81,94)(H,82,101)(H,83,91)/t37-,38-,50+,51-,52-,53-,58-,59-,60+,71-/m1/s1
Affinity DataKi:  6.24nMAssay Description:Binding affinity for human oxytocin receptorMore data for this Ligand-Target Pair
TargetVasopressin V1a receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50370108(CHEMBL1790713)
Show SMILES CC[C@@H](C)[C@H]1NC(=O)[C@](C)(NC(=O)CC2(CCCCC2)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](NC1=O)[C@@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=O)c1ccc2C(=O)OC3(c2c1)c1ccc(O)cc1Oc1cc(O)ccc31)C(=O)N[C@H](C(N)=O)c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C73H85N11O19S2/c1-5-37(2)58-66(97)80-59(38(3)85)67(98)78-51(34-56(74)90)64(95)79-52(36-104-105-72(27-7-6-8-28-72)35-57(91)83-71(4,70(101)82-58)41-16-20-43(87)21-17-41)68(99)84-30-10-12-53(84)65(96)77-50(63(94)81-60(61(75)92)39-13-18-42(86)19-14-39)11-9-29-76-62(93)40-15-24-46-49(31-40)73(103-69(46)100)47-25-22-44(88)32-54(47)102-55-33-45(89)23-26-48(55)73/h13-26,31-33,37-38,50-53,58-60,85-89H,5-12,27-30,34-36H2,1-4H3,(H2,74,90)(H2,75,92)(H,76,93)(H,77,96)(H,78,98)(H,79,95)(H,80,97)(H,81,94)(H,82,101)(H,83,91)/t37-,38-,50+,51-,52-,53-,58-,59-,60+,71-/m1/s1
Affinity DataKi:  217nMAssay Description:Binding affinity for human Vasopressin V1a receptorMore data for this Ligand-Target Pair
TargetVasopressin V2 receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50370108(CHEMBL1790713)
Show SMILES CC[C@@H](C)[C@H]1NC(=O)[C@](C)(NC(=O)CC2(CCCCC2)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](NC1=O)[C@@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=O)c1ccc2C(=O)OC3(c2c1)c1ccc(O)cc1Oc1cc(O)ccc31)C(=O)N[C@H](C(N)=O)c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C73H85N11O19S2/c1-5-37(2)58-66(97)80-59(38(3)85)67(98)78-51(34-56(74)90)64(95)79-52(36-104-105-72(27-7-6-8-28-72)35-57(91)83-71(4,70(101)82-58)41-16-20-43(87)21-17-41)68(99)84-30-10-12-53(84)65(96)77-50(63(94)81-60(61(75)92)39-13-18-42(86)19-14-39)11-9-29-76-62(93)40-15-24-46-49(31-40)73(103-69(46)100)47-25-22-44(88)32-54(47)102-55-33-45(89)23-26-48(55)73/h13-26,31-33,37-38,50-53,58-60,85-89H,5-12,27-30,34-36H2,1-4H3,(H2,74,90)(H2,75,92)(H,76,93)(H,77,96)(H,78,98)(H,79,95)(H,80,97)(H,81,94)(H,82,101)(H,83,91)/t37-,38-,50+,51-,52-,53-,58-,59-,60+,71-/m1/s1
Affinity DataKi: >1.00E+4nMAssay Description:Binding affinity towards human Vasopressin V2 receptorMore data for this Ligand-Target Pair
TargetVasopressin V1b receptor(Homo sapiens (Human))
University of Montpellier

Curated by ChEMBL
LigandPNGBDBM50370108(CHEMBL1790713)
Show SMILES CC[C@@H](C)[C@H]1NC(=O)[C@](C)(NC(=O)CC2(CCCCC2)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](NC1=O)[C@@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=O)c1ccc2C(=O)OC3(c2c1)c1ccc(O)cc1Oc1cc(O)ccc31)C(=O)N[C@H](C(N)=O)c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C73H85N11O19S2/c1-5-37(2)58-66(97)80-59(38(3)85)67(98)78-51(34-56(74)90)64(95)79-52(36-104-105-72(27-7-6-8-28-72)35-57(91)83-71(4,70(101)82-58)41-16-20-43(87)21-17-41)68(99)84-30-10-12-53(84)65(96)77-50(63(94)81-60(61(75)92)39-13-18-42(86)19-14-39)11-9-29-76-62(93)40-15-24-46-49(31-40)73(103-69(46)100)47-25-22-44(88)32-54(47)102-55-33-45(89)23-26-48(55)73/h13-26,31-33,37-38,50-53,58-60,85-89H,5-12,27-30,34-36H2,1-4H3,(H2,74,90)(H2,75,92)(H,76,93)(H,77,96)(H,78,98)(H,79,95)(H,80,97)(H,81,94)(H,82,101)(H,83,91)/t37-,38-,50+,51-,52-,53-,58-,59-,60+,71-/m1/s1
Affinity DataKi: >1.00E+4nMAssay Description:Binding affinity towards human Vasopressin V1b receptorMore data for this Ligand-Target Pair