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Compile Data Set for Download or QSAR

Found 59 hits with Last Name = 'adihou' and Initial = 'h'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM35667
PNG
(AVP | CHEMBL373742 | [3H]Arginine vasopressin | [3...)
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
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0.490n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V1b receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50307117
PNG
(CHEMBL603708 | N-(4-(2,3,4,5-tetrahydro-1H-benzo[b...)
Show SMILES O=C(Nc1ccc(cc1)C(=O)N1CCCCc2ccccc12)c1ccccc1-c1ccccc1
Show InChI InChI=1S/C30H26N2O2/c33-29(27-15-6-5-14-26(27)22-10-2-1-3-11-22)31-25-19-17-24(18-20-25)30(34)32-21-9-8-13-23-12-4-7-16-28(23)32/h1-7,10-12,14-20H,8-9,13,21H2,(H,31,33)
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0.570n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V1a receptor (V1a)


(Homo sapiens (Human))
BDBM35667
PNG
(AVP | CHEMBL373742 | [3H]Arginine vasopressin | [3...)
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
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0.700n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V1a receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50397209
PNG
(CHEMBL2172291)
Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(CCCC(=O)NCCOCCOCCOCCOCCOCCOCCn2cc(CNC(=O)CCC(=O)NC3CCCN(C(=O)c4ccc(NC(=O)c5ccccc5-c5ccccc5)cc4)c4ccccc34)nn2)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1S/C83H100N10O17S2/c1-6-91-73-36-34-64(111(99,100)101)56-69(73)82(3,4)75(91)27-12-9-13-28-76-83(5,70-57-65(112(102,103)104)35-37-74(70)92(76)7-2)40-18-29-77(94)84-41-44-105-46-48-107-50-52-109-54-55-110-53-51-108-49-47-106-45-43-90-59-63(88-89-90)58-85-78(95)38-39-79(96)87-71-25-19-42-93(72-26-17-16-24-68(71)72)81(98)61-30-32-62(33-31-61)86-80(97)67-23-15-14-22-66(67)60-20-10-8-11-21-60/h8-17,20-24,26-28,30-37,56-57,59,71H,6-7,18-19,25,29,38-55,58H2,1-5H3,(H5-,84,85,86,87,94,95,96,97,98,99,100,101,102,103,104)
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0.830n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from SNAP-tagged vasopressin V2 receptor expressed in HEK293 cells by FRET assay


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM35667
PNG
(AVP | CHEMBL373742 | [3H]Arginine vasopressin | [3...)
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
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1.36n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cells after 30 mins by saturation binding assay


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM35667
PNG
(AVP | CHEMBL373742 | [3H]Arginine vasopressin | [3...)
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
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1.48n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM35667
PNG
(AVP | CHEMBL373742 | [3H]Arginine vasopressin | [3...)
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
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1.65n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human oxytocin receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50397210
PNG
(CHEMBL2172290)
Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(CCCC(=O)NCCOCCOCCOCCn2cc(CNC(=O)CCC(=O)NC3CCCN(C(=O)c4ccc(NC(=O)c5ccccc5-c5ccccc5)cc4)c4ccccc34)nn2)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1S/C77H88N10O14S2/c1-6-85-67-36-34-58(102(93,94)95)50-63(67)76(3,4)69(85)27-12-9-13-28-70-77(5,64-51-59(103(96,97)98)35-37-68(64)86(70)7-2)40-18-29-71(88)78-41-44-99-46-48-101-49-47-100-45-43-84-53-57(82-83-84)52-79-72(89)38-39-73(90)81-65-25-19-42-87(66-26-17-16-24-62(65)66)75(92)55-30-32-56(33-31-55)80-74(91)61-23-15-14-22-60(61)54-20-10-8-11-21-54/h8-17,20-24,26-28,30-37,50-51,53,65H,6-7,18-19,25,29,38-49,52H2,1-5H3,(H5-,78,79,80,81,88,89,90,91,92,93,94,95,96,97,98)
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1.93n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from SNAP-tagged vasopressin V2 receptor expressed in HEK293 cells by FRET assay


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50052954
PNG
(2-Methyl-N-[4-(2,3,4,5-tetrahydro-benzo[b]azepine-...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(cc1)C(=O)N1CCCCc2ccccc12
Show InChI InChI=1S/C25H24N2O2/c1-18-8-2-4-11-22(18)24(28)26-21-15-13-20(14-16-21)25(29)27-17-7-6-10-19-9-3-5-12-23(19)27/h2-5,8-9,11-16H,6-7,10,17H2,1H3,(H,26,28)
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2.68n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V1a receptor (V1a)


(Homo sapiens (Human))
BDBM50307117
PNG
(CHEMBL603708 | N-(4-(2,3,4,5-tetrahydro-1H-benzo[b...)
Show SMILES O=C(Nc1ccc(cc1)C(=O)N1CCCCc2ccccc12)c1ccccc1-c1ccccc1
Show InChI InChI=1S/C30H26N2O2/c33-29(27-15-6-5-14-26(27)22-10-2-1-3-11-22)31-25-19-17-24(18-20-25)30(34)32-21-9-8-13-23-12-4-7-16-28(23)32/h1-7,10-12,14-20H,8-9,13,21H2,(H,31,33)
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2.74n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V1a receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50397215
PNG
(CHEMBL2172295)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCOCCOCCOCCn3cc(CNC(=O)CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6-c6ccccc6)cc5)c5ccccc45)nn3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C72H80N10O13S2/c1-5-79(6-2)54-28-31-60-65(45-54)95-66-46-55(80(7-3)8-4)29-32-61(66)70(60)62-33-30-56(47-67(62)97(89,90)91)96(87,88)74-36-39-92-41-43-94-44-42-93-40-38-81-49-53(77-78-81)48-73-68(83)34-35-69(84)76-63-22-16-37-82(64-23-15-14-21-59(63)64)72(86)51-24-26-52(27-25-51)75-71(85)58-20-13-12-19-57(58)50-17-10-9-11-18-50/h9-15,17-21,23-33,45-47,49,63,74H,5-8,16,22,34-44,48H2,1-4H3,(H3-,73,75,76,83,84,85,86,89,90,91)
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4n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50397206
PNG
(CHEMBL2172289)
Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(CCCC(=O)NCCn2cc(CNC(=O)CCC(=O)NC3CCCN(C(=O)c4ccc(NC(=O)c5ccccc5-c5ccccc5)cc4)c4ccccc34)nn2)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1S/C71H76N10O11S2/c1-6-79-61-36-34-52(93(87,88)89)44-57(61)70(3,4)63(79)27-12-9-13-28-64-71(5,58-45-53(94(90,91)92)35-37-62(58)80(64)7-2)40-18-29-65(82)72-41-43-78-47-51(76-77-78)46-73-66(83)38-39-67(84)75-59-25-19-42-81(60-26-17-16-24-56(59)60)69(86)49-30-32-50(33-31-49)74-68(85)55-23-15-14-22-54(55)48-20-10-8-11-21-48/h8-17,20-24,26-28,30-37,44-45,47,59H,6-7,18-19,25,29,38-43,46H2,1-5H3,(H5-,72,73,74,75,82,83,84,85,86,87,88,89,90,91,92)
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5.69n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50052954
PNG
(2-Methyl-N-[4-(2,3,4,5-tetrahydro-benzo[b]azepine-...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(cc1)C(=O)N1CCCCc2ccccc12
Show InChI InChI=1S/C25H24N2O2/c1-18-8-2-4-11-22(18)24(28)26-21-15-13-20(14-16-21)25(29)27-17-7-6-10-19-9-3-5-12-23(19)27/h2-5,8-9,11-16H,6-7,10,17H2,1H3,(H,26,28)
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7.20n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Binding affinity to vasopressin V2 receptor


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50307117
PNG
(CHEMBL603708 | N-(4-(2,3,4,5-tetrahydro-1H-benzo[b...)
Show SMILES O=C(Nc1ccc(cc1)C(=O)N1CCCCc2ccccc12)c1ccccc1-c1ccccc1
Show InChI InChI=1S/C30H26N2O2/c33-29(27-15-6-5-14-26(27)22-10-2-1-3-11-22)31-25-19-17-24(18-20-25)30(34)32-21-9-8-13-23-12-4-7-16-28(23)32/h1-7,10-12,14-20H,8-9,13,21H2,(H,31,33)
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7.5n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Binding affinity to vasopressin V2 receptor


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50397213
PNG
(CHEMBL2172391)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCC(=O)NC3CCCN(C(=O)c4ccc(NC(=O)c5ccccc5-c5ccccc5)cc4)c4ccccc34)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C62H64N6O9S2/c1-5-66(6-2)45-31-34-51-56(39-45)77-57-40-46(67(7-3)8-4)32-35-52(57)60(51)53-36-33-47(41-58(53)79(74,75)76)78(72,73)63-37-17-16-26-59(69)65-54-24-18-38-68(55-25-15-14-23-50(54)55)62(71)43-27-29-44(30-28-43)64-61(70)49-22-13-12-21-48(49)42-19-10-9-11-20-42/h9-15,19-23,25,27-36,39-41,54,63H,5-8,16-18,24,26,37-38H2,1-4H3,(H2-,64,65,69,70,71,74,75,76)
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7.60n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V1a receptor (V1a)


(Homo sapiens (Human))
BDBM50052954
PNG
(2-Methyl-N-[4-(2,3,4,5-tetrahydro-benzo[b]azepine-...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(cc1)C(=O)N1CCCCc2ccccc12
Show InChI InChI=1S/C25H24N2O2/c1-18-8-2-4-11-22(18)24(28)26-21-15-13-20(14-16-21)25(29)27-17-7-6-10-19-9-3-5-12-23(19)27/h2-5,8-9,11-16H,6-7,10,17H2,1H3,(H,26,28)
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8.10n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Binding affinity to vasopressin V1a receptor


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50397219
PNG
(CHEMBL2172285)
Show SMILES F[B-]1(F)n2c(CC3C=CC(CCC(=O)NCCCCCCN4CCN(CC(=O)N5c6ccccc6C(=O)Nc6cccnc56)CC4)=[N+]13)ccc2-c1cccs1
Show InChI InChI=1S/C40H45BF2N8O3S/c42-41(43)50-29(13-14-30(50)27-31-15-17-35(51(31)41)36-12-8-26-55-36)16-18-37(52)44-19-5-1-2-6-21-47-22-24-48(25-23-47)28-38(53)49-34-11-4-3-9-32(34)40(54)46-33-10-7-20-45-39(33)49/h3-4,7-15,17,20,26,30H,1-2,5-6,16,18-19,21-25,27-28H2,(H,44,52)(H,46,54)
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8.80n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Binding affinity to human muscarinic M1 receptor


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50397210
PNG
(CHEMBL2172290)
Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(CCCC(=O)NCCOCCOCCOCCn2cc(CNC(=O)CCC(=O)NC3CCCN(C(=O)c4ccc(NC(=O)c5ccccc5-c5ccccc5)cc4)c4ccccc34)nn2)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1S/C77H88N10O14S2/c1-6-85-67-36-34-58(102(93,94)95)50-63(67)76(3,4)69(85)27-12-9-13-28-70-77(5,64-51-59(103(96,97)98)35-37-68(64)86(70)7-2)40-18-29-71(88)78-41-44-99-46-48-101-49-47-100-45-43-84-53-57(82-83-84)52-79-72(89)38-39-73(90)81-65-25-19-42-87(66-26-17-16-24-62(65)66)75(92)55-30-32-56(33-31-55)80-74(91)61-23-15-14-22-60(61)54-20-10-8-11-21-54/h8-17,20-24,26-28,30-37,50-51,53,65H,6-7,18-19,25,29,38-49,52H2,1-5H3,(H5-,78,79,80,81,88,89,90,91,92,93,94,95,96,97,98)
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9.02n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM35714
PNG
(CHEMBL420762 | Mozavaptan | N-[4-(5-Dimethylamino-...)
Show SMILES CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc12
Show InChI InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31)
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9.70n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Binding affinity to vasopressin V2 receptor


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50397212
PNG
(CHEMBL2172392)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)N3CCN(CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6-c6ccccc6)cc5)c5ccccc45)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C64H67N7O9S2/c1-5-68(6-2)47-28-31-53-58(41-47)80-59-42-48(69(7-3)8-4)29-32-54(59)62(53)55-33-30-49(43-60(55)82(77,78)79)81(75,76)70-39-37-67(38-40-70)36-34-61(72)66-56-22-16-35-71(57-23-15-14-21-52(56)57)64(74)45-24-26-46(27-25-45)65-63(73)51-20-13-12-19-50(51)44-17-10-9-11-18-44/h9-15,17-21,23-33,41-43,56H,5-8,16,22,34-40H2,1-4H3,(H2-,65,66,72,73,74,77,78,79)
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12.7n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50397216
PNG
(CHEMBL2172294)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S(=O)(=O)NCCOCCOCCOCCn3cc(CNC(=O)CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6-c6ccccc6)cc5)c5ccccc45)nn3)S([O-])(=O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C72H80N10O13S2/c1-5-79(6-2)54-28-31-60-65(45-54)95-66-46-55(80(7-3)8-4)29-32-61(66)70(60)62-33-30-56(97(89,90)91)47-67(62)96(87,88)74-36-39-92-41-43-94-44-42-93-40-38-81-49-53(77-78-81)48-73-68(83)34-35-69(84)76-63-22-16-37-82(64-23-15-14-21-59(63)64)72(86)51-24-26-52(27-25-51)75-71(85)58-20-13-12-19-57(58)50-17-10-9-11-18-50/h9-15,17-21,23-33,45-47,49,63,74H,5-8,16,22,34-44,48H2,1-4H3,(H3-,73,75,76,83,84,85,86,89,90,91)
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14.1n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V1a receptor (V1a)


(Homo sapiens (Human))
BDBM50307117
PNG
(CHEMBL603708 | N-(4-(2,3,4,5-tetrahydro-1H-benzo[b...)
Show SMILES O=C(Nc1ccc(cc1)C(=O)N1CCCCc2ccccc12)c1ccccc1-c1ccccc1
Show InChI InChI=1S/C30H26N2O2/c33-29(27-15-6-5-14-26(27)22-10-2-1-3-11-22)31-25-19-17-24(18-20-25)30(34)32-21-9-8-13-23-12-4-7-16-28(23)32/h1-7,10-12,14-20H,8-9,13,21H2,(H,31,33)
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14.1n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Binding affinity to vasopressin V1a receptor


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50397209
PNG
(CHEMBL2172291)
Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(CCCC(=O)NCCOCCOCCOCCOCCOCCOCCn2cc(CNC(=O)CCC(=O)NC3CCCN(C(=O)c4ccc(NC(=O)c5ccccc5-c5ccccc5)cc4)c4ccccc34)nn2)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1S/C83H100N10O17S2/c1-6-91-73-36-34-64(111(99,100)101)56-69(73)82(3,4)75(91)27-12-9-13-28-76-83(5,70-57-65(112(102,103)104)35-37-74(70)92(76)7-2)40-18-29-77(94)84-41-44-105-46-48-107-50-52-109-54-55-110-53-51-108-49-47-106-45-43-90-59-63(88-89-90)58-85-78(95)38-39-79(96)87-71-25-19-42-93(72-26-17-16-24-68(71)72)81(98)61-30-32-62(33-31-61)86-80(97)67-23-15-14-22-66(67)60-20-10-8-11-21-60/h8-17,20-24,26-28,30-37,56-57,59,71H,6-7,18-19,25,29,38-55,58H2,1-5H3,(H5-,84,85,86,87,94,95,96,97,98,99,100,101,102,103,104)
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14.2n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50397211
PNG
(CHEMBL2172393)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCOCCOCCOCCC(=O)NC3CCCN(C(=O)c4ccc(NC(=O)c5ccccc5-c5ccccc5)cc4)c4ccccc34)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C66H72N6O12S2/c1-5-70(6-2)49-28-31-55-60(43-49)84-61-44-50(71(7-3)8-4)29-32-56(61)64(55)57-33-30-51(45-62(57)86(78,79)80)85(76,77)67-35-38-82-40-42-83-41-39-81-37-34-63(73)69-58-22-16-36-72(59-23-15-14-21-54(58)59)66(75)47-24-26-48(27-25-47)68-65(74)53-20-13-12-19-52(53)46-17-10-9-11-18-46/h9-15,17-21,23-33,43-45,58,67H,5-8,16,22,34-42H2,1-4H3,(H2-,68,69,73,74,75,78,79,80)
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16.8n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50397214
PNG
(CHEMBL2172390)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NC3CCCN(C(=O)c4ccc(NC(=O)c5ccccc5-c5ccccc5)cc4)c4ccccc34)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C57H55N5O8S2/c1-5-60(6-2)41-28-31-47-52(35-41)70-53-36-42(61(7-3)8-4)29-32-48(53)55(47)49-33-30-43(37-54(49)72(67,68)69)71(65,66)59-50-22-16-34-62(51-23-15-14-21-46(50)51)57(64)39-24-26-40(27-25-39)58-56(63)45-20-13-12-19-44(45)38-17-10-9-11-18-38/h9-15,17-21,23-33,35-37,50,59H,5-8,16,22,34H2,1-4H3,(H-,58,63,64,67,68,69)
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25.3n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50397207
PNG
(CHEMBL2172288)
Show SMILES OC(=O)c1cc(NC(=S)NCCOCCOCCOCCn2cc(CNC(=O)CCC(=O)NC3CCCN(C(=O)c4ccc(NC(=O)c5ccccc5-c5ccccc5)cc4)c4ccccc34)nn2)ccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12
Show InChI InChI=1S/C66H63N9O12S/c76-47-21-24-53-58(38-47)87-59-39-48(77)22-25-54(59)62(53)50-23-20-45(37-55(50)65(82)83)70-66(88)67-28-31-84-33-35-86-36-34-85-32-30-74-41-46(72-73-74)40-68-60(78)26-27-61(79)71-56-14-8-29-75(57-15-7-6-13-52(56)57)64(81)43-16-18-44(19-17-43)69-63(80)51-12-5-4-11-49(51)42-9-2-1-3-10-42/h1-7,9-13,15-25,37-39,41,56,76H,8,14,26-36,40H2,(H,68,78)(H,69,80)(H,71,79)(H,82,83)(H2,67,70,88)
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26.1n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50052954
PNG
(2-Methyl-N-[4-(2,3,4,5-tetrahydro-benzo[b]azepine-...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(cc1)C(=O)N1CCCCc2ccccc12
Show InChI InChI=1S/C25H24N2O2/c1-18-8-2-4-11-22(18)24(28)26-21-15-13-20(14-16-21)25(29)27-17-7-6-10-19-9-3-5-12-23(19)27/h2-5,8-9,11-16H,6-7,10,17H2,1H3,(H,26,28)
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30n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Binding affinity to oxytocin receptor


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50397217
PNG
(CHEMBL2172293)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCOCCOCCOCCn3cc(CNC(=O)CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6C)cc5)c5ccccc45)nn3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C67H78N10O13S2/c1-6-74(7-2)50-24-27-55-60(41-50)90-61-42-51(75(8-3)9-4)25-28-56(61)65(55)57-29-26-52(43-62(57)92(84,85)86)91(82,83)69-32-35-87-37-39-89-40-38-88-36-34-76-45-49(72-73-76)44-68-63(78)30-31-64(79)71-58-18-14-33-77(59-19-13-12-17-54(58)59)67(81)47-20-22-48(23-21-47)70-66(80)53-16-11-10-15-46(53)5/h10-13,15-17,19-29,41-43,45,58,69H,6-9,14,18,30-40,44H2,1-5H3,(H3-,68,70,71,78,79,80,81,84,85,86)
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54.3n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50307117
PNG
(CHEMBL603708 | N-(4-(2,3,4,5-tetrahydro-1H-benzo[b...)
Show SMILES O=C(Nc1ccc(cc1)C(=O)N1CCCCc2ccccc12)c1ccccc1-c1ccccc1
Show InChI InChI=1S/C30H26N2O2/c33-29(27-15-6-5-14-26(27)22-10-2-1-3-11-22)31-25-19-17-24(18-20-25)30(34)32-21-9-8-13-23-12-4-7-16-28(23)32/h1-7,10-12,14-20H,8-9,13,21H2,(H,31,33)
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63n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Binding affinity to oxytocin receptor


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50307117
PNG
(CHEMBL603708 | N-(4-(2,3,4,5-tetrahydro-1H-benzo[b...)
Show SMILES O=C(Nc1ccc(cc1)C(=O)N1CCCCc2ccccc12)c1ccccc1-c1ccccc1
Show InChI InChI=1S/C30H26N2O2/c33-29(27-15-6-5-14-26(27)22-10-2-1-3-11-22)31-25-19-17-24(18-20-25)30(34)32-21-9-8-13-23-12-4-7-16-28(23)32/h1-7,10-12,14-20H,8-9,13,21H2,(H,31,33)
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109n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human oxytocin receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50397206
PNG
(CHEMBL2172289)
Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(CCCC(=O)NCCn2cc(CNC(=O)CCC(=O)NC3CCCN(C(=O)c4ccc(NC(=O)c5ccccc5-c5ccccc5)cc4)c4ccccc34)nn2)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1S/C71H76N10O11S2/c1-6-79-61-36-34-52(93(87,88)89)44-57(61)70(3,4)63(79)27-12-9-13-28-64-71(5,58-45-53(94(90,91)92)35-37-62(58)80(64)7-2)40-18-29-65(82)72-41-43-78-47-51(76-77-78)46-73-66(83)38-39-67(84)75-59-25-19-42-81(60-26-17-16-24-56(59)60)69(86)49-30-32-50(33-31-49)74-68(85)55-23-15-14-22-54(55)48-20-10-8-11-21-48/h8-17,20-24,26-28,30-37,44-45,47,59H,6-7,18-19,25,29,38-43,46H2,1-5H3,(H5-,72,73,74,75,82,83,84,85,86,87,88,89,90,91,92)
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184n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human oxytocin receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50397218
PNG
(CHEMBL2172292)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S(=O)(=O)NCCOCCOCCOCCn3cc(CNC(=O)CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6C)cc5)c5ccccc45)nn3)S([O-])(=O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C67H78N10O13S2/c1-6-74(7-2)50-24-27-55-60(41-50)90-61-42-51(75(8-3)9-4)25-28-56(61)65(55)57-29-26-52(92(84,85)86)43-62(57)91(82,83)69-32-35-87-37-39-89-40-38-88-36-34-76-45-49(72-73-76)44-68-63(78)30-31-64(79)71-58-18-14-33-77(59-19-13-12-17-54(58)59)67(81)47-20-22-48(23-21-47)70-66(80)53-16-11-10-15-46(53)5/h10-13,15-17,19-29,41-43,45,58,69H,6-9,14,18,30-40,44H2,1-5H3,(H3-,68,70,71,78,79,80,81,84,85,86)
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188n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V1a receptor (V1a)


(Homo sapiens (Human))
BDBM35714
PNG
(CHEMBL420762 | Mozavaptan | N-[4-(5-Dimethylamino-...)
Show SMILES CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc12
Show InChI InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31)
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195n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Binding affinity to vasopressin V1a receptor


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50397218
PNG
(CHEMBL2172292)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S(=O)(=O)NCCOCCOCCOCCn3cc(CNC(=O)CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6C)cc5)c5ccccc45)nn3)S([O-])(=O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C67H78N10O13S2/c1-6-74(7-2)50-24-27-55-60(41-50)90-61-42-51(75(8-3)9-4)25-28-56(61)65(55)57-29-26-52(92(84,85)86)43-62(57)91(82,83)69-32-35-87-37-39-89-40-38-88-36-34-76-45-49(72-73-76)44-68-63(78)30-31-64(79)71-58-18-14-33-77(59-19-13-12-17-54(58)59)67(81)47-20-22-48(23-21-47)70-66(80)53-16-11-10-15-46(53)5/h10-13,15-17,19-29,41-43,45,58,69H,6-9,14,18,30-40,44H2,1-5H3,(H3-,68,70,71,78,79,80,81,84,85,86)
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307n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human oxytocin receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50397217
PNG
(CHEMBL2172293)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCOCCOCCOCCn3cc(CNC(=O)CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6C)cc5)c5ccccc45)nn3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C67H78N10O13S2/c1-6-74(7-2)50-24-27-55-60(41-50)90-61-42-51(75(8-3)9-4)25-28-56(61)65(55)57-29-26-52(43-62(57)92(84,85)86)91(82,83)69-32-35-87-37-39-89-40-38-88-36-34-76-45-49(72-73-76)44-68-63(78)30-31-64(79)71-58-18-14-33-77(59-19-13-12-17-54(58)59)67(81)47-20-22-48(23-21-47)70-66(80)53-16-11-10-15-46(53)5/h10-13,15-17,19-29,41-43,45,58,69H,6-9,14,18,30-40,44H2,1-5H3,(H3-,68,70,71,78,79,80,81,84,85,86)
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495n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human oxytocin receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V1a receptor (V1a)


(Homo sapiens (Human))
BDBM50397206
PNG
(CHEMBL2172289)
Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(CCCC(=O)NCCn2cc(CNC(=O)CCC(=O)NC3CCCN(C(=O)c4ccc(NC(=O)c5ccccc5-c5ccccc5)cc4)c4ccccc34)nn2)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1S/C71H76N10O11S2/c1-6-79-61-36-34-52(93(87,88)89)44-57(61)70(3,4)63(79)27-12-9-13-28-64-71(5,58-45-53(94(90,91)92)35-37-62(58)80(64)7-2)40-18-29-65(82)72-41-43-78-47-51(76-77-78)46-73-66(83)38-39-67(84)75-59-25-19-42-81(60-26-17-16-24-56(59)60)69(86)49-30-32-50(33-31-49)74-68(85)55-23-15-14-22-54(55)48-20-10-8-11-21-48/h8-17,20-24,26-28,30-37,44-45,47,59H,6-7,18-19,25,29,38-43,46H2,1-5H3,(H5-,72,73,74,75,82,83,84,85,86,87,88,89,90,91,92)
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621n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V1a receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM35714
PNG
(CHEMBL420762 | Mozavaptan | N-[4-(5-Dimethylamino-...)
Show SMILES CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc12
Show InChI InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31)
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660n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Binding affinity to oxytocin receptor


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50397207
PNG
(CHEMBL2172288)
Show SMILES OC(=O)c1cc(NC(=S)NCCOCCOCCOCCn2cc(CNC(=O)CCC(=O)NC3CCCN(C(=O)c4ccc(NC(=O)c5ccccc5-c5ccccc5)cc4)c4ccccc34)nn2)ccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12
Show InChI InChI=1S/C66H63N9O12S/c76-47-21-24-53-58(38-47)87-59-39-48(77)22-25-54(59)62(53)50-23-20-45(37-55(50)65(82)83)70-66(88)67-28-31-84-33-35-86-36-34-85-32-30-74-41-46(72-73-74)40-68-60(78)26-27-61(79)71-56-14-8-29-75(57-15-7-6-13-52(56)57)64(81)43-16-18-44(19-17-43)69-63(80)51-12-5-4-11-49(51)42-9-2-1-3-10-42/h1-7,9-13,15-25,37-39,41,56,76H,8,14,26-36,40H2,(H,68,78)(H,69,80)(H,71,79)(H,82,83)(H2,67,70,88)
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665n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human oxytocin receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50397210
PNG
(CHEMBL2172290)
Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(CCCC(=O)NCCOCCOCCOCCn2cc(CNC(=O)CCC(=O)NC3CCCN(C(=O)c4ccc(NC(=O)c5ccccc5-c5ccccc5)cc4)c4ccccc34)nn2)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1S/C77H88N10O14S2/c1-6-85-67-36-34-58(102(93,94)95)50-63(67)76(3,4)69(85)27-12-9-13-28-70-77(5,64-51-59(103(96,97)98)35-37-68(64)86(70)7-2)40-18-29-71(88)78-41-44-99-46-48-101-49-47-100-45-43-84-53-57(82-83-84)52-79-72(89)38-39-73(90)81-65-25-19-42-87(66-26-17-16-24-62(65)66)75(92)55-30-32-56(33-31-55)80-74(91)61-23-15-14-22-60(61)54-20-10-8-11-21-54/h8-17,20-24,26-28,30-37,50-51,53,65H,6-7,18-19,25,29,38-49,52H2,1-5H3,(H5-,78,79,80,81,88,89,90,91,92,93,94,95,96,97,98)
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808n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human oxytocin receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50397220
PNG
(CHEMBL2172286)
Show SMILES F[B-]1(F)n2c(CC3C=CC(CCC(=O)NCCN4CCN(CC(=O)N5c6ccccc6C(=O)Nc6cccnc56)CC4)=[N+]13)ccc2-c1cccs1
Show InChI InChI=1S/C36H37BF2N8O3S/c38-37(39)46-25(9-10-26(46)23-27-11-13-31(47(27)37)32-8-4-22-51-32)12-14-33(48)40-16-17-43-18-20-44(21-19-43)24-34(49)45-30-7-2-1-5-28(30)36(50)42-29-6-3-15-41-35(29)45/h1-11,13,15,22,26H,12,14,16-21,23-24H2,(H,40,48)(H,42,50)
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>1.00E+3n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Binding affinity to human muscarinic M1 receptor


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V1a receptor (V1a)


(Homo sapiens (Human))
BDBM50397210
PNG
(CHEMBL2172290)
Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(CCCC(=O)NCCOCCOCCOCCn2cc(CNC(=O)CCC(=O)NC3CCCN(C(=O)c4ccc(NC(=O)c5ccccc5-c5ccccc5)cc4)c4ccccc34)nn2)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1S/C77H88N10O14S2/c1-6-85-67-36-34-58(102(93,94)95)50-63(67)76(3,4)69(85)27-12-9-13-28-70-77(5,64-51-59(103(96,97)98)35-37-68(64)86(70)7-2)40-18-29-71(88)78-41-44-99-46-48-101-49-47-100-45-43-84-53-57(82-83-84)52-79-72(89)38-39-73(90)81-65-25-19-42-87(66-26-17-16-24-62(65)66)75(92)55-30-32-56(33-31-55)80-74(91)61-23-15-14-22-60(61)54-20-10-8-11-21-54/h8-17,20-24,26-28,30-37,50-51,53,65H,6-7,18-19,25,29,38-49,52H2,1-5H3,(H5-,78,79,80,81,88,89,90,91,92,93,94,95,96,97,98)
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1.75E+3n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V1a receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50397215
PNG
(CHEMBL2172295)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCOCCOCCOCCn3cc(CNC(=O)CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6-c6ccccc6)cc5)c5ccccc45)nn3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C72H80N10O13S2/c1-5-79(6-2)54-28-31-60-65(45-54)95-66-46-55(80(7-3)8-4)29-32-61(66)70(60)62-33-30-56(47-67(62)97(89,90)91)96(87,88)74-36-39-92-41-43-94-44-42-93-40-38-81-49-53(77-78-81)48-73-68(83)34-35-69(84)76-63-22-16-37-82(64-23-15-14-21-59(63)64)72(86)51-24-26-52(27-25-51)75-71(85)58-20-13-12-19-57(58)50-17-10-9-11-18-50/h9-15,17-21,23-33,45-47,49,63,74H,5-8,16,22,34-44,48H2,1-4H3,(H3-,73,75,76,83,84,85,86,89,90,91)
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>1.00E+4n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V1b receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50397216
PNG
(CHEMBL2172294)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S(=O)(=O)NCCOCCOCCOCCn3cc(CNC(=O)CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6-c6ccccc6)cc5)c5ccccc45)nn3)S([O-])(=O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C72H80N10O13S2/c1-5-79(6-2)54-28-31-60-65(45-54)95-66-46-55(80(7-3)8-4)29-32-61(66)70(60)62-33-30-56(97(89,90)91)47-67(62)96(87,88)74-36-39-92-41-43-94-44-42-93-40-38-81-49-53(77-78-81)48-73-68(83)34-35-69(84)76-63-22-16-37-82(64-23-15-14-21-59(63)64)72(86)51-24-26-52(27-25-51)75-71(85)58-20-13-12-19-57(58)50-17-10-9-11-18-50/h9-15,17-21,23-33,45-47,49,63,74H,5-8,16,22,34-44,48H2,1-4H3,(H3-,73,75,76,83,84,85,86,89,90,91)
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>1.00E+4n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V1b receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50397217
PNG
(CHEMBL2172293)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCOCCOCCOCCn3cc(CNC(=O)CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6C)cc5)c5ccccc45)nn3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C67H78N10O13S2/c1-6-74(7-2)50-24-27-55-60(41-50)90-61-42-51(75(8-3)9-4)25-28-56(61)65(55)57-29-26-52(43-62(57)92(84,85)86)91(82,83)69-32-35-87-37-39-89-40-38-88-36-34-76-45-49(72-73-76)44-68-63(78)30-31-64(79)71-58-18-14-33-77(59-19-13-12-17-54(58)59)67(81)47-20-22-48(23-21-47)70-66(80)53-16-11-10-15-46(53)5/h10-13,15-17,19-29,41-43,45,58,69H,6-9,14,18,30-40,44H2,1-5H3,(H3-,68,70,71,78,79,80,81,84,85,86)
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>1.00E+4n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V1b receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50397218
PNG
(CHEMBL2172292)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S(=O)(=O)NCCOCCOCCOCCn3cc(CNC(=O)CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6C)cc5)c5ccccc45)nn3)S([O-])(=O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C67H78N10O13S2/c1-6-74(7-2)50-24-27-55-60(41-50)90-61-42-51(75(8-3)9-4)25-28-56(61)65(55)57-29-26-52(92(84,85)86)43-62(57)91(82,83)69-32-35-87-37-39-89-40-38-88-36-34-76-45-49(72-73-76)44-68-63(78)30-31-64(79)71-58-18-14-33-77(59-19-13-12-17-54(58)59)67(81)47-20-22-48(23-21-47)70-66(80)53-16-11-10-15-46(53)5/h10-13,15-17,19-29,41-43,45,58,69H,6-9,14,18,30-40,44H2,1-5H3,(H3-,68,70,71,78,79,80,81,84,85,86)
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>1.00E+4n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V1b receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50397216
PNG
(CHEMBL2172294)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S(=O)(=O)NCCOCCOCCOCCn3cc(CNC(=O)CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6-c6ccccc6)cc5)c5ccccc45)nn3)S([O-])(=O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C72H80N10O13S2/c1-5-79(6-2)54-28-31-60-65(45-54)95-66-46-55(80(7-3)8-4)29-32-61(66)70(60)62-33-30-56(97(89,90)91)47-67(62)96(87,88)74-36-39-92-41-43-94-44-42-93-40-38-81-49-53(77-78-81)48-73-68(83)34-35-69(84)76-63-22-16-37-82(64-23-15-14-21-59(63)64)72(86)51-24-26-52(27-25-51)75-71(85)58-20-13-12-19-57(58)50-17-10-9-11-18-50/h9-15,17-21,23-33,45-47,49,63,74H,5-8,16,22,34-44,48H2,1-4H3,(H3-,73,75,76,83,84,85,86,89,90,91)
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>1.00E+4n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human oxytocin receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50397215
PNG
(CHEMBL2172295)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCOCCOCCOCCn3cc(CNC(=O)CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6-c6ccccc6)cc5)c5ccccc45)nn3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C72H80N10O13S2/c1-5-79(6-2)54-28-31-60-65(45-54)95-66-46-55(80(7-3)8-4)29-32-61(66)70(60)62-33-30-56(47-67(62)97(89,90)91)96(87,88)74-36-39-92-41-43-94-44-42-93-40-38-81-49-53(77-78-81)48-73-68(83)34-35-69(84)76-63-22-16-37-82(64-23-15-14-21-59(63)64)72(86)51-24-26-52(27-25-51)75-71(85)58-20-13-12-19-57(58)50-17-10-9-11-18-50/h9-15,17-21,23-33,45-47,49,63,74H,5-8,16,22,34-44,48H2,1-4H3,(H3-,73,75,76,83,84,85,86,89,90,91)
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>1.00E+4n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human oxytocin receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V1a receptor (V1a)


(Homo sapiens (Human))
BDBM50397207
PNG
(CHEMBL2172288)
Show SMILES OC(=O)c1cc(NC(=S)NCCOCCOCCOCCn2cc(CNC(=O)CCC(=O)NC3CCCN(C(=O)c4ccc(NC(=O)c5ccccc5-c5ccccc5)cc4)c4ccccc34)nn2)ccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12
Show InChI InChI=1S/C66H63N9O12S/c76-47-21-24-53-58(38-47)87-59-39-48(77)22-25-54(59)62(53)50-23-20-45(37-55(50)65(82)83)70-66(88)67-28-31-84-33-35-86-36-34-85-32-30-74-41-46(72-73-74)40-68-60(78)26-27-61(79)71-56-14-8-29-75(57-15-7-6-13-52(56)57)64(81)43-16-18-44(19-17-43)69-63(80)51-12-5-4-11-49(51)42-9-2-1-3-10-42/h1-7,9-13,15-25,37-39,41,56,76H,8,14,26-36,40H2,(H,68,78)(H,69,80)(H,71,79)(H,82,83)(H2,67,70,88)
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>1.00E+4n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V1a receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V1a receptor (V1a)


(Homo sapiens (Human))
BDBM50397215
PNG
(CHEMBL2172295)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCOCCOCCOCCn3cc(CNC(=O)CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6-c6ccccc6)cc5)c5ccccc45)nn3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C72H80N10O13S2/c1-5-79(6-2)54-28-31-60-65(45-54)95-66-46-55(80(7-3)8-4)29-32-61(66)70(60)62-33-30-56(47-67(62)97(89,90)91)96(87,88)74-36-39-92-41-43-94-44-42-93-40-38-81-49-53(77-78-81)48-73-68(83)34-35-69(84)76-63-22-16-37-82(64-23-15-14-21-59(63)64)72(86)51-24-26-52(27-25-51)75-71(85)58-20-13-12-19-57(58)50-17-10-9-11-18-50/h9-15,17-21,23-33,45-47,49,63,74H,5-8,16,22,34-44,48H2,1-4H3,(H3-,73,75,76,83,84,85,86,89,90,91)
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>1.00E+4n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V1a receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V1a receptor (V1a)


(Homo sapiens (Human))
BDBM50397216
PNG
(CHEMBL2172294)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S(=O)(=O)NCCOCCOCCOCCn3cc(CNC(=O)CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6-c6ccccc6)cc5)c5ccccc45)nn3)S([O-])(=O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C72H80N10O13S2/c1-5-79(6-2)54-28-31-60-65(45-54)95-66-46-55(80(7-3)8-4)29-32-61(66)70(60)62-33-30-56(97(89,90)91)47-67(62)96(87,88)74-36-39-92-41-43-94-44-42-93-40-38-81-49-53(77-78-81)48-73-68(83)34-35-69(84)76-63-22-16-37-82(64-23-15-14-21-59(63)64)72(86)51-24-26-52(27-25-51)75-71(85)58-20-13-12-19-57(58)50-17-10-9-11-18-50/h9-15,17-21,23-33,45-47,49,63,74H,5-8,16,22,34-44,48H2,1-4H3,(H3-,73,75,76,83,84,85,86,89,90,91)
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>1.00E+4n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V1a receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
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