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PubMed code 17234419

Compile data set for download or QSAR
Found 79 hits of Enzyme Inhibition Constant Data   
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 V1a receptor


(Homo sapiens (Human))		BDBM50202918
PNG
((S)-N-(2-fluoro-3-(trifluoromethyl)benzyl)-5-(4-cy...)
Show SMILES Fc1c(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C2CCCCC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)cccc1C(F)(F)F
Show InChI InChI=1S/C43H47F4N5O5/c44-38-31(15-10-18-33(38)43(45,46)47)27-48-40(54)35(21-22-37(53)50-25-23-49(24-26-50)32-16-8-3-9-17-32)51-34(20-19-29-11-4-1-5-12-29)39(41(51)55)52-36(28-57-42(52)56)30-13-6-2-7-14-30/h1-2,4-7,10-15,18-20,32,34-36,39H,3,8-9,16-17,21-28H2,(H,48,54)/b20-19+/t34-,35+,36-,39+/m1/s1
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 0.200n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202900
PNG
((S)-N-(3-(trifluoromethyl)benzyl)-5-(4-cyclohexylp...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C2CCCCC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C43H48F3N5O5/c44-43(45,46)33-16-10-13-31(27-33)28-47-40(53)36(21-22-38(52)49-25-23-48(24-26-49)34-17-8-3-9-18-34)50-35(20-19-30-11-4-1-5-12-30)39(41(50)54)51-37(29-56-42(51)55)32-14-6-2-7-15-32/h1-2,4-7,10-16,19-20,27,34-37,39H,3,8-9,17-18,21-26,28-29H2,(H,47,53)/b20-19+/t35-,36+,37-,39+/m1/s1
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 0.270n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202920
PNG
(2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylme...)
Show SMILES C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(CC1)N1CCCCC1)N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C42H49N5O5/c1-30(32-16-8-3-9-17-32)43-40(49)36(28-38(48)45-26-22-34(23-27-45)44-24-12-5-13-25-44)46-35(21-20-31-14-6-2-7-15-31)39(41(46)50)47-37(29-52-42(47)51)33-18-10-4-11-19-33/h2-4,6-11,14-21,30,34-37,39H,5,12-13,22-29H2,1H3,(H,43,49)/b21-20+/t30-,35-,36-,37-,39+/m1/s1
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 0.300n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202882
PNG
((S)-N-(2,3-dichlorobenzyl)-5-(4-cyclohexylpiperazi...)
Show SMILES Clc1cccc(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C2CCCCC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1Cl
Show InChI InChI=1S/C42H47Cl2N5O5/c43-33-18-10-15-31(38(33)44)27-45-40(51)35(21-22-37(50)47-25-23-46(24-26-47)32-16-8-3-9-17-32)48-34(20-19-29-11-4-1-5-12-29)39(41(48)52)49-36(28-54-42(49)53)30-13-6-2-7-14-30/h1-2,4-7,10-15,18-20,32,34-36,39H,3,8-9,16-17,21-28H2,(H,45,51)/b20-19+/t34-,35+,36-,39+/m1/s1
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 0.380n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202902
PNG
((S)-N-(2-fluoro-5-(trifluoromethyl)benzyl)-5-(4-cy...)
Show SMILES Fc1ccc(cc1CNC(=O)[C@H](CCC(=O)N1CCN(CC1)C1CCCCC1)N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(F)(F)F
Show InChI InChI=1S/C43H47F4N5O5/c44-34-18-17-32(43(45,46)47)26-31(34)27-48-40(54)36(20-21-38(53)50-24-22-49(23-25-50)33-14-8-3-9-15-33)51-35(19-16-29-10-4-1-5-11-29)39(41(51)55)52-37(28-57-42(52)56)30-12-6-2-7-13-30/h1-2,4-7,10-13,16-19,26,33,35-37,39H,3,8-9,14-15,20-25,27-28H2,(H,48,54)/b19-16+/t35-,36+,37-,39+/m1/s1
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 0.410n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202873
PNG
((S)-N-(3-(trifluoromethyl)benzyl)-5-(4-(cyclohexyl...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)[C@H](CCC(=O)N2CCN(CC3CCCCC3)CC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C44H50F3N5O5/c45-44(46,47)35-18-10-15-33(27-35)28-48-41(54)37(21-22-39(53)50-25-23-49(24-26-50)29-32-13-6-2-7-14-32)51-36(20-19-31-11-4-1-5-12-31)40(42(51)55)52-38(30-57-43(52)56)34-16-8-3-9-17-34/h1,3-5,8-12,15-20,27,32,36-38,40H,2,6-7,13-14,21-26,28-30H2,(H,48,54)/b20-19+/t36-,37+,38-,40+/m1/s1
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 0.460n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202916
PNG
((S)-N-(3-fluoro-5-(trifluoromethyl)benzyl)-5-(4-cy...)
Show SMILES Fc1cc(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C2CCCCC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)cc(c1)C(F)(F)F
Show InChI InChI=1S/C43H47F4N5O5/c44-33-25-30(24-32(26-33)43(45,46)47)27-48-40(54)36(18-19-38(53)50-22-20-49(21-23-50)34-14-8-3-9-15-34)51-35(17-16-29-10-4-1-5-11-29)39(41(51)55)52-37(28-57-42(52)56)31-12-6-2-7-13-31/h1-2,4-7,10-13,16-17,24-26,34-37,39H,3,8-9,14-15,18-23,27-28H2,(H,48,54)/b17-16+/t35-,36+,37-,39+/m1/s1
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 0.510n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202860
PNG
(2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylme...)
Show SMILES CN(Cc1cccc(c1)C(F)(F)F)C(=O)[C@@H](CC(=O)N1CCC(CC1)N1CCCCC1)N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O
Show InChI InChI=1S/C43H48F3N5O5/c1-47(28-31-14-11-17-33(26-31)43(44,45)46)40(53)36(27-38(52)49-24-20-34(21-25-49)48-22-9-4-10-23-48)50-35(19-18-30-12-5-2-6-13-30)39(41(50)54)51-37(29-56-42(51)55)32-15-7-3-8-16-32/h2-3,5-8,11-19,26,34-37,39H,4,9-10,20-25,27-29H2,1H3/b19-18+/t35-,36-,37-,39+/m1/s1
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 0.660n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202871
PNG
((S)-N-(3-chlorobenzyl)-5-(4-cyclohexylpiperazin-1-...)
Show SMILES Clc1cccc(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C2CCCCC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C42H48ClN5O5/c43-33-16-10-13-31(27-33)28-44-40(50)36(21-22-38(49)46-25-23-45(24-26-46)34-17-8-3-9-18-34)47-35(20-19-30-11-4-1-5-12-30)39(41(47)51)48-37(29-53-42(48)52)32-14-6-2-7-15-32/h1-2,4-7,10-16,19-20,27,34-37,39H,3,8-9,17-18,21-26,28-29H2,(H,44,50)/b20-19+/t35-,36+,37-,39+/m1/s1
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 0.660n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202877
PNG
((S)-N-(3,5-difluorobenzyl)-5-(4-cyclohexylpiperazi...)
Show SMILES Fc1cc(F)cc(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C2CCCCC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C42H47F2N5O5/c43-32-24-30(25-33(44)26-32)27-45-40(51)36(18-19-38(50)47-22-20-46(21-23-47)34-14-8-3-9-15-34)48-35(17-16-29-10-4-1-5-11-29)39(41(48)52)49-37(28-54-42(49)53)31-12-6-2-7-13-31/h1-2,4-7,10-13,16-17,24-26,34-37,39H,3,8-9,14-15,18-23,27-28H2,(H,45,51)/b17-16+/t35-,36+,37-,39+/m1/s1
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 0.820n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202869
PNG
((S)-N-(2-(trifluoromethyl)benzyl)-5-(4-cyclohexylp...)
Show SMILES FC(F)(F)c1ccccc1CNC(=O)[C@H](CCC(=O)N1CCN(CC1)C1CCCCC1)N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O
Show InChI InChI=1S/C43H48F3N5O5/c44-43(45,46)34-19-11-10-16-32(34)28-47-40(53)36(22-23-38(52)49-26-24-48(25-27-49)33-17-8-3-9-18-33)50-35(21-20-30-12-4-1-5-13-30)39(41(50)54)51-37(29-56-42(51)55)31-14-6-2-7-15-31/h1-2,4-7,10-16,19-21,33,35-37,39H,3,8-9,17-18,22-29H2,(H,47,53)/b21-20+/t35-,36+,37-,39+/m1/s1
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 0.930n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202858
PNG
(2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylme...)
Show SMILES Fc1c(CNC(=O)[C@H](CC(=O)N2CCC(CC2)N2CCCCC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)cccc1C(F)(F)F
Show InChI InChI=1S/C42H45F4N5O5/c43-37-30(15-10-16-32(37)42(44,45)46)26-47-39(53)34(25-36(52)49-23-19-31(20-24-49)48-21-8-3-9-22-48)50-33(18-17-28-11-4-1-5-12-28)38(40(50)54)51-35(27-56-41(51)55)29-13-6-2-7-14-29/h1-2,4-7,10-18,31,33-35,38H,3,8-9,19-27H2,(H,47,53)/b18-17+/t33-,34+,35-,38+/m1/s1
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 1.13n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202864
PNG
(4-amino-1-benzyl-1-[(3S)-3-[(3S,4R)-2-oxo-3-[(4S)-...)
Show SMILES NC1CC[N+](Cc2ccccc2)(CC1)C(=O)C[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)NCc1cccc(c1)C(F)(F)F |wU:19.21,28.31,30.38,17.19,(23.16,5.98,;23.43,4.47,;24.88,3.94,;25.14,2.42,;23.96,1.43,;25.14,.44,;26.59,.98,;27.76,-.01,;29.21,.51,;29.48,2.02,;28.3,3.02,;26.85,2.49,;22.52,1.97,;22.24,3.48,;23.19,.1,;23.96,-1.23,;21.65,.1,;20.88,-1.23,;19.35,-1.23,;18.25,-.14,;18.25,1.4,;19.59,2.17,;19.59,3.71,;20.92,4.47,;20.92,6.02,;19.59,6.78,;18.25,6.02,;18.25,4.47,;17.17,-1.23,;15.63,-1.23,;14.72,-2.47,;13.26,-1.99,;13.26,-.46,;14.72,.02,;15.2,1.48,;15.2,-3.94,;14.17,-5.08,;14.64,-6.54,;16.15,-6.86,;17.18,-5.72,;16.71,-4.26,;18.25,-2.32,;18.25,-3.85,;21.65,-2.56,;20.88,-3.89,;23.19,-2.56,;23.97,-3.89,;25.5,-3.89,;26.28,-2.56,;27.81,-2.56,;28.59,-3.89,;27.81,-5.23,;26.28,-5.23,;28.59,-6.56,;29.92,-5.79,;27.25,-7.33,;29.35,-7.89,)|
Show InChI InChI=1S/C44H44F3N5O5/c45-44(46,47)34-18-10-15-32(25-34)27-49-41(54)37(26-39(53)52(23-21-35(48)22-24-52)28-31-13-6-2-7-14-31)50-36(20-19-30-11-4-1-5-12-30)40(42(50)55)51-38(29-57-43(51)56)33-16-8-3-9-17-33/h1-20,25,35-38,40H,21-24,26-29,48H2/p+1/b20-19+/t35?,36-,37+,38-,40+,52?/m1/s1
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 1.13n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202899
PNG
(CHEMBL241826 | N-(3-(trifluoromethyl)benzyl)-3-oxo...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)C(N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)C(=O)N2CCC(CCN3CCCCC3)CC2)c1 |w:13.13|
Show InChI InChI=1S/C43H48F3N5O5/c44-43(45,46)34-16-10-13-32(27-34)28-47-39(52)38(40(53)49-25-20-31(21-26-49)19-24-48-22-8-3-9-23-48)50-35(18-17-30-11-4-1-5-12-30)37(41(50)54)51-36(29-56-42(51)55)33-14-6-2-7-15-33/h1-2,4-7,10-18,27,31,35-38H,3,8-9,19-26,28-29H2,(H,47,52)/b18-17+/t35-,36-,37+,38?/m1/s1
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 1.17n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202892
PNG
((S)-N-(3-(trifluoromethyl)benzyl)-5-oxo-2-((3S,4R)...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)[C@H](CCC(=O)N2CCN(CCc3ccccc3)CC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C45H46F3N5O5/c46-45(47,48)36-18-10-15-34(29-36)30-49-42(55)38(21-22-40(54)51-27-25-50(26-28-51)24-23-33-13-6-2-7-14-33)52-37(20-19-32-11-4-1-5-12-32)41(43(52)56)53-39(31-58-44(53)57)35-16-8-3-9-17-35/h1-20,29,37-39,41H,21-28,30-31H2,(H,49,55)/b20-19+/t37-,38+,39-,41+/m1/s1
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 1.17n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202851
PNG
((S)-N-(3-(trifluoromethyl)benzyl)-5-oxo-2-((3S,4R)...)
Show SMILES CCCN1CCN(CC1)C(=O)CC[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)NCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C40H44F3N5O5/c1-2-20-45-21-23-46(24-22-45)35(49)19-18-33(37(50)44-26-29-12-9-15-31(25-29)40(41,42)43)47-32(17-16-28-10-5-3-6-11-28)36(38(47)51)48-34(27-53-39(48)52)30-13-7-4-8-14-30/h3-17,25,32-34,36H,2,18-24,26-27H2,1H3,(H,44,50)/b17-16+/t32-,33+,34-,36+/m1/s1
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 1.19n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202910
PNG
(2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylme...)
Show SMILES C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(CC1)N1CCCCC1)N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C43H48F3N5O5/c1-29(32-16-11-17-33(26-32)43(44,45)46)47-40(53)36(27-38(52)49-24-20-34(21-25-49)48-22-9-4-10-23-48)50-35(19-18-30-12-5-2-6-13-30)39(41(50)54)51-37(28-56-42(51)55)31-14-7-3-8-15-31/h2-3,5-8,11-19,26,29,34-37,39H,4,9-10,20-25,27-28H2,1H3,(H,47,53)/b19-18+/t29-,35-,36-,37-,39+/m1/s1
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 1.27n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202852
PNG
((S)-N-(3-(trifluoromethyl)benzyl)-5-oxo-2-((3S,4R)...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)[C@H](CCC(=O)N2CCC(CC2)N2CCCCC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C43H48F3N5O5/c44-43(45,46)33-16-10-13-31(27-33)28-47-40(53)36(19-20-38(52)49-25-21-34(22-26-49)48-23-8-3-9-24-48)50-35(18-17-30-11-4-1-5-12-30)39(41(50)54)51-37(29-56-42(51)55)32-14-6-2-7-15-32/h1-2,4-7,10-18,27,34-37,39H,3,8-9,19-26,28-29H2,(H,47,53)/b18-17+/t35-,36+,37-,39+/m1/s1
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 1.45n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202905
PNG
(2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylme...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)[C@@H](CC(=O)N2CCC(CC2)N2CCCCC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C42H46F3N5O5/c43-42(44,45)32-16-10-13-30(25-32)27-46-39(52)35(26-37(51)48-23-19-33(20-24-48)47-21-8-3-9-22-47)49-34(18-17-29-11-4-1-5-12-29)38(40(49)53)50-36(28-55-41(50)54)31-14-6-2-7-15-31/h1-2,4-7,10-18,25,33-36,38H,3,8-9,19-24,26-28H2,(H,46,52)/b18-17+/t34-,35-,36-,38+/m1/s1
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 1.49n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202922
PNG
((S)-N-(3-(trifluoromethyl)benzyl)-4-oxo-2-((3S,4R)...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)[C@H](CC(=O)N2CCC(CC2)N2CCCCC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C42H46F3N5O5/c43-42(44,45)32-16-10-13-30(25-32)27-46-39(52)35(26-37(51)48-23-19-33(20-24-48)47-21-8-3-9-22-47)49-34(18-17-29-11-4-1-5-12-29)38(40(49)53)50-36(28-55-41(50)54)31-14-6-2-7-15-31/h1-2,4-7,10-18,25,33-36,38H,3,8-9,19-24,26-28H2,(H,46,52)/b18-17+/t34-,35+,36-,38+/m1/s1
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 1.89n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202915
PNG
((S)-N-(3-(trifluoromethyl)benzyl)-5-oxo-2-((3S,4R)...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)[C@H](CCC(=O)N2CCC(CN3CCCCC3)CC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C44H50F3N5O5/c45-44(46,47)35-16-10-13-33(27-35)28-48-41(54)37(19-20-39(53)50-25-21-32(22-26-50)29-49-23-8-3-9-24-49)51-36(18-17-31-11-4-1-5-12-31)40(42(51)55)52-38(30-57-43(52)56)34-14-6-2-7-15-34/h1-2,4-7,10-18,27,32,36-38,40H,3,8-9,19-26,28-30H2,(H,48,54)/b18-17+/t36-,37+,38-,40+/m1/s1
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 1.95n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202849
PNG
(CHEMBL439398 | N-(3-(trifluoromethyl)benzyl)-3-oxo...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)C(N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)C(=O)N2CCC(CC2)N2CCCCC2)c1 |w:13.13|
Show InChI InChI=1S/C41H44F3N5O5/c42-41(43,44)31-16-10-13-29(25-31)26-45-37(50)36(38(51)47-23-19-32(20-24-47)46-21-8-3-9-22-46)48-33(18-17-28-11-4-1-5-12-28)35(39(48)52)49-34(27-54-40(49)53)30-14-6-2-7-15-30/h1-2,4-7,10-18,25,32-36H,3,8-9,19-24,26-27H2,(H,45,50)/b18-17+/t33-,34-,35+,36?/m1/s1
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 3.39n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202844
PNG
((3S)-3-amino-1-benzyl-1-[(3S)-3-[(3S,4R)-2-oxo-3-[...)
Show SMILES N[C@H]1CC[N+](Cc2ccccc2)(C1)C(=O)C[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)NCc1cccc(c1)C(F)(F)F |w:4.4|
Show InChI InChI=1S/C43H42F3N5O5/c44-43(45,46)33-18-10-15-31(23-33)25-48-40(53)36(24-38(52)51(22-21-34(47)27-51)26-30-13-6-2-7-14-30)49-35(20-19-29-11-4-1-5-12-29)39(41(49)54)50-37(28-56-42(50)55)32-16-8-3-9-17-32/h1-20,23,34-37,39H,21-22,24-28,47H2/p+1/b20-19+/t34-,35+,36-,37+,39-,51?/m0/s1
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 3.60n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202842
PNG
((R)-N-(3-(trifluoromethyl)benzyl)-4-oxo-2-((3S,4R)...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)[C@@H](CC(=O)N2CCC(CN3CCCCC3)CC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C43H48F3N5O5/c44-43(45,46)34-16-10-13-32(25-34)27-47-40(53)36(26-38(52)49-23-19-31(20-24-49)28-48-21-8-3-9-22-48)50-35(18-17-30-11-4-1-5-12-30)39(41(50)54)51-37(29-56-42(51)55)33-14-6-2-7-15-33/h1-2,4-7,10-18,25,31,35-37,39H,3,8-9,19-24,26-29H2,(H,47,53)/b18-17+/t35-,36-,37-,39+/m1/s1
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 3.70n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202909
PNG
((S)-N-(3,5-bis(trifluoromethyl)benzyl)-5-(4-cycloh...)
Show SMILES FC(F)(F)c1cc(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C2CCCCC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)cc(c1)C(F)(F)F
Show InChI InChI=1S/C44H47F6N5O5/c45-43(46,47)32-24-30(25-33(26-32)44(48,49)50)27-51-40(57)36(18-19-38(56)53-22-20-52(21-23-53)34-14-8-3-9-15-34)54-35(17-16-29-10-4-1-5-11-29)39(41(54)58)55-37(28-60-42(55)59)31-12-6-2-7-13-31/h1-2,4-7,10-13,16-17,24-26,34-37,39H,3,8-9,14-15,18-23,27-28H2,(H,51,57)/b17-16+/t35-,36+,37-,39+/m1/s1
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 4.45n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202906
PNG
((S)-N-(3-(trifluoromethyl)benzyl)-4-(4-benzyl-1,4-...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)[C@H](CC(=O)N2CCCN(Cc3ccccc3)CC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C44H44F3N5O5/c45-44(46,47)35-19-10-16-33(26-35)28-48-41(54)37(27-39(53)50-23-11-22-49(24-25-50)29-32-14-6-2-7-15-32)51-36(21-20-31-12-4-1-5-13-31)40(42(51)55)52-38(30-57-43(52)56)34-17-8-3-9-18-34/h1-10,12-21,26,36-38,40H,11,22-25,27-30H2,(H,48,54)/b21-20+/t36-,37+,38-,40+/m1/s1
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 5.12n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202903
PNG
(4-amino-1-benzyl-1-[(3R)-3-[(3S,4R)-2-oxo-3-[(4S)-...)
Show SMILES NC1CC[N+](Cc2ccccc2)(CC1)C(=O)C[C@@H](N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)NCc1cccc(c1)C(F)(F)F |wU:19.21,28.31,30.38,wD:17.19,(30.85,-34.72,;31.11,-36.24,;32.55,-36.77,;32.82,-38.28,;31.63,-39.25,;32.81,-40.25,;34.26,-39.73,;35.43,-40.72,;36.86,-40.21,;37.14,-38.7,;35.96,-37.71,;34.53,-38.23,;30.2,-38.74,;29.93,-37.22,;30.86,-40.6,;31.63,-41.93,;29.32,-40.6,;28.55,-41.93,;27,-41.93,;25.91,-40.85,;25.91,-39.3,;27.24,-38.54,;27.24,-36.99,;28.57,-36.23,;28.57,-34.68,;27.24,-33.91,;25.9,-34.68,;25.9,-36.23,;24.83,-41.93,;23.28,-41.93,;22.37,-43.18,;20.91,-42.7,;20.91,-41.17,;22.37,-40.69,;22.85,-39.22,;22.85,-44.65,;21.81,-45.79,;22.29,-47.26,;23.79,-47.58,;24.83,-46.43,;24.36,-44.97,;25.91,-43.03,;25.91,-44.57,;29.32,-43.26,;28.55,-44.59,;30.86,-43.26,;31.63,-44.6,;33.18,-44.6,;33.95,-43.27,;35.49,-43.27,;36.26,-44.6,;35.49,-45.94,;33.95,-45.94,;36.26,-47.27,;37.59,-46.5,;34.92,-48.05,;37.03,-48.61,)|
Show InChI InChI=1S/C44H44F3N5O5/c45-44(46,47)34-18-10-15-32(25-34)27-49-41(54)37(26-39(53)52(23-21-35(48)22-24-52)28-31-13-6-2-7-14-31)50-36(20-19-30-11-4-1-5-12-30)40(42(50)55)51-38(29-57-43(51)56)33-16-8-3-9-17-33/h1-20,25,35-38,40H,21-24,26-29,48H2/p+1/b20-19+/t35?,36-,37-,38-,40+,52?/m1/s1
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 5.58n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202881
PNG
((R)-N-(3-(trifluoromethyl)benzyl)-5-(4-cyclohexylp...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)[C@@H](CCC(=O)N2CCN(CC2)C2CCCCC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C43H48F3N5O5/c44-43(45,46)33-16-10-13-31(27-33)28-47-40(53)36(21-22-38(52)49-25-23-48(24-26-49)34-17-8-3-9-18-34)50-35(20-19-30-11-4-1-5-12-30)39(41(50)54)51-37(29-56-42(51)55)32-14-6-2-7-15-32/h1-2,4-7,10-16,19-20,27,34-37,39H,3,8-9,17-18,21-26,28-29H2,(H,47,53)/b20-19+/t35-,36-,37-,39+/m1/s1
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 5.84n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202862
PNG
(2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylme...)
Show SMILES C[C@@H](NC(=O)[C@H](CC(=O)N1CCC(CC1)N1CCCCC1)N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C43H48F3N5O5/c1-29(32-16-11-17-33(26-32)43(44,45)46)47-40(53)36(27-38(52)49-24-20-34(21-25-49)48-22-9-4-10-23-48)50-35(19-18-30-12-5-2-6-13-30)39(41(50)54)51-37(28-56-42(51)55)31-14-7-3-8-15-31/h2-3,5-8,11-19,26,29,34-37,39H,4,9-10,20-25,27-28H2,1H3,(H,47,53)/b19-18+/t29-,35-,36+,37-,39+/m1/s1
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>6n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202914
PNG
(CHEMBL395778 | N-(3-(trifluoromethyl)benzyl)-3-(4-...)
Show SMILES CCCCN1CCN(CC1)C(=O)C(N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)NCc1cccc(c1)C(F)(F)F |w:12.13|
Show InChI InChI=1S/C39H42F3N5O5/c1-2-3-19-44-20-22-45(23-21-44)36(49)34(35(48)43-25-28-13-10-16-30(24-28)39(40,41)42)46-31(18-17-27-11-6-4-7-12-27)33(37(46)50)47-32(26-52-38(47)51)29-14-8-5-9-15-29/h4-18,24,31-34H,2-3,19-23,25-26H2,1H3,(H,43,48)/b18-17+/t31-,32-,33+,34?/m1/s1
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 6.5n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202879
PNG
((R)-N-(3-(trifluoromethyl)benzyl)-4-oxo-2-((3S,4R)...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)[C@@H](CC(=O)N2CCC(CCN3CCCCC3)CC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C44H50F3N5O5/c45-44(46,47)35-16-10-13-33(27-35)29-48-41(54)37(28-39(53)50-25-20-32(21-26-50)19-24-49-22-8-3-9-23-49)51-36(18-17-31-11-4-1-5-12-31)40(42(51)55)52-38(30-57-43(52)56)34-14-6-2-7-15-34/h1-2,4-7,10-18,27,32,36-38,40H,3,8-9,19-26,28-30H2,(H,48,54)/b18-17+/t36-,37-,38-,40+/m1/s1
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 7.90n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202866
PNG
(2(R)-[[ 4-[2-(1-piperidinyl)ethyl]piperidin-1-yl]c...)
Show SMILES C[C@H](NC(=O)[C@H](CC(=O)N1CCC(CCN2CCCCC2)CC1)N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C44H53N5O5/c1-32(35-16-8-3-9-17-35)45-42(51)38(30-40(50)47-28-23-34(24-29-47)22-27-46-25-12-5-13-26-46)48-37(21-20-33-14-6-2-7-15-33)41(43(48)52)49-39(31-54-44(49)53)36-18-10-4-11-19-36/h2-4,6-11,14-21,32,34,37-39,41H,5,12-13,22-31H2,1H3,(H,45,51)/b21-20+/t32-,37+,38-,39+,41-/m0/s1
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 8.70n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202872
PNG
((S)-N1-(3-(trifluoromethyl)benzyl)-2-((3S,4R)-2-ox...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)[C@H](CCC(=O)NCCN2CCCCC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C40H44F3N5O5/c41-40(42,43)31-16-10-13-29(25-31)26-45-37(50)33(19-20-35(49)44-21-24-46-22-8-3-9-23-46)47-32(18-17-28-11-4-1-5-12-28)36(38(47)51)48-34(27-53-39(48)52)30-14-6-2-7-15-30/h1-2,4-7,10-18,25,32-34,36H,3,8-9,19-24,26-27H2,(H,44,49)(H,45,50)/b18-17+/t32-,33+,34-,36+/m1/s1
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 9n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202843
PNG
((S)-N-(3-(trifluoromethyl)benzyl)-5-oxo-2-((3S,4R)...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)[C@H](CCC(=O)N2CCC(CCN3CCCCC3)CC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C45H52F3N5O5/c46-45(47,48)36-16-10-13-34(29-36)30-49-42(55)38(19-20-40(54)51-27-22-33(23-28-51)21-26-50-24-8-3-9-25-50)52-37(18-17-32-11-4-1-5-12-32)41(43(52)56)53-39(31-58-44(53)57)35-14-6-2-7-15-35/h1-2,4-7,10-18,29,33,37-39,41H,3,8-9,19-28,30-31H2,(H,49,55)/b18-17+/t37-,38+,39-,41+/m1/s1
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 9.90n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202891
PNG
((R)-N-(3-(trifluoromethyl)benzyl)-5-(4-butylpipera...)
Show SMILES CCCCN1CCN(CC1)C(=O)CC[C@@H](N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)NCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C41H46F3N5O5/c1-2-3-21-46-22-24-47(25-23-46)36(50)20-19-34(38(51)45-27-30-13-10-16-32(26-30)41(42,43)44)48-33(18-17-29-11-6-4-7-12-29)37(39(48)52)49-35(28-54-40(49)53)31-14-8-5-9-15-31/h4-18,26,33-35,37H,2-3,19-25,27-28H2,1H3,(H,45,51)/b18-17+/t33-,34-,35-,37+/m1/s1
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 10.5n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202908
PNG
((R)-N-(3-(trifluoromethyl)benzyl)-5-(4-(cyclohexyl...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)[C@@H](CCC(=O)N2CCN(CC3CCCCC3)CC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C44H50F3N5O5/c45-44(46,47)35-18-10-15-33(27-35)28-48-41(54)37(21-22-39(53)50-25-23-49(24-26-50)29-32-13-6-2-7-14-32)51-36(20-19-31-11-4-1-5-12-31)40(42(51)55)52-38(30-57-43(52)56)34-16-8-3-9-17-34/h1,3-5,8-12,15-20,27,32,36-38,40H,2,6-7,13-14,21-26,28-30H2,(H,48,54)/b20-19+/t36-,37-,38-,40+/m1/s1
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>12n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202897
PNG
((R)-N-(3-(trifluoromethyl)benzyl)-5-(4-isopropylpi...)
Show SMILES CC(C)N1CCN(CC1)C(=O)CC[C@@H](N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)NCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C40H44F3N5O5/c1-27(2)45-20-22-46(23-21-45)35(49)19-18-33(37(50)44-25-29-12-9-15-31(24-29)40(41,42)43)47-32(17-16-28-10-5-3-6-11-28)36(38(47)51)48-34(26-53-39(48)52)30-13-7-4-8-14-30/h3-17,24,27,32-34,36H,18-23,25-26H2,1-2H3,(H,44,50)/b17-16+/t32-,33-,34-,36+/m1/s1
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 13n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202890
PNG
(4-amino-1-benzyl-1-{2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo...)
Show SMILES NC1CC[N+](Cc2ccccc2)(CC1)C(=O)C(N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)NCc1cccc(c1)C(F)(F)F |w:16.18|
Show InChI InChI=1S/C43H42F3N5O5/c44-43(45,46)33-18-10-15-31(25-33)26-48-39(52)38(41(54)51(23-21-34(47)22-24-51)27-30-13-6-2-7-14-30)49-35(20-19-29-11-4-1-5-12-29)37(40(49)53)50-36(28-56-42(50)55)32-16-8-3-9-17-32/h1-20,25,34-38H,21-24,26-28,47H2/p+1/b20-19+/t34?,35-,36-,37+,38?,51?/m1/s1
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 13.3n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202853
PNG
(CHEMBL396756 | N-(3-(trifluoromethyl)benzyl)-3-(4-...)
Show SMILES CC(C)N1CCN(CC1)C(=O)C(N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)NCc1cccc(c1)C(F)(F)F |w:11.12|
Show InChI InChI=1S/C38H40F3N5O5/c1-25(2)43-18-20-44(21-19-43)35(48)33(34(47)42-23-27-12-9-15-29(22-27)38(39,40)41)45-30(17-16-26-10-5-3-6-11-26)32(36(45)49)46-31(24-51-37(46)50)28-13-7-4-8-14-28/h3-17,22,25,30-33H,18-21,23-24H2,1-2H3,(H,42,47)/b17-16+/t30-,31-,32+,33?/m1/s1
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 18.2n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202846
PNG
((S)-N-(3-(trifluoromethyl)benzyl)-4-oxo-2-((3S,4R)...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)[C@H](CC(=O)N2CCC(CCN3CCCCC3)CC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C44H50F3N5O5/c45-44(46,47)35-16-10-13-33(27-35)29-48-41(54)37(28-39(53)50-25-20-32(21-26-50)19-24-49-22-8-3-9-23-49)51-36(18-17-31-11-4-1-5-12-31)40(42(51)55)52-38(30-57-43(52)56)34-14-6-2-7-15-34/h1-2,4-7,10-18,27,32,36-38,40H,3,8-9,19-26,28-30H2,(H,48,54)/b18-17+/t36-,37+,38-,40+/m1/s1
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 23n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202846
PNG
((S)-N-(3-(trifluoromethyl)benzyl)-4-oxo-2-((3S,4R)...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)[C@H](CC(=O)N2CCC(CCN3CCCCC3)CC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C44H50F3N5O5/c45-44(46,47)35-16-10-13-33(27-35)29-48-41(54)37(28-39(53)50-25-20-32(21-26-50)19-24-49-22-8-3-9-23-49)51-36(18-17-31-11-4-1-5-12-31)40(42(51)55)52-38(30-57-43(52)56)34-14-6-2-7-15-34/h1-2,4-7,10-18,27,32,36-38,40H,3,8-9,19-26,28-30H2,(H,48,54)/b18-17+/t36-,37+,38-,40+/m1/s1
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 23n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202859
PNG
(CHEMBL396757 | N-(3-(trifluoromethyl)benzyl)-3-(4-...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)C(N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)C(=O)N2CCN(CC2)C2CCCCC2)c1 |w:13.13|
Show InChI InChI=1S/C41H44F3N5O5/c42-41(43,44)31-16-10-13-29(25-31)26-45-37(50)36(38(51)47-23-21-46(22-24-47)32-17-8-3-9-18-32)48-33(20-19-28-11-4-1-5-12-28)35(39(48)52)49-34(27-54-40(49)53)30-14-6-2-7-15-30/h1-2,4-7,10-16,19-20,25,32-36H,3,8-9,17-18,21-24,26-27H2,(H,45,50)/b20-19+/t33-,34-,35+,36?/m1/s1
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 26.4n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202912
PNG
((R)-N-(3-(trifluoromethyl)benzyl)-4-oxo-2-((3S,4R)...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)[C@@H](CC(=O)N2CCN(CC2)N2CCCC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C40H43F3N6O5/c41-40(42,43)31-15-9-12-29(24-31)26-44-37(51)33(25-35(50)45-20-22-47(23-21-45)46-18-7-8-19-46)48-32(17-16-28-10-3-1-4-11-28)36(38(48)52)49-34(27-54-39(49)53)30-13-5-2-6-14-30/h1-6,9-17,24,32-34,36H,7-8,18-23,25-27H2,(H,44,51)/b17-16+/t32-,33-,34-,36+/m1/s1
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 27.5n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202850
PNG
((3S)-3-amino-1-benzyl-1-[(3R)-3-[(3S,4R)-2-oxo-3-[...)
Show SMILES N[C@H]1CC[N+](Cc2ccccc2)(C1)C(=O)C[C@@H](N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)NCc1cccc(c1)C(F)(F)F |w:4.4|
Show InChI InChI=1S/C43H42F3N5O5/c44-43(45,46)33-18-10-15-31(23-33)25-48-40(53)36(24-38(52)51(22-21-34(47)27-51)26-30-13-6-2-7-14-30)49-35(20-19-29-11-4-1-5-12-29)39(41(49)54)50-37(28-56-42(50)55)32-16-8-3-9-17-32/h1-20,23,34-37,39H,21-22,24-28,47H2/p+1/b20-19+/t34-,35+,36+,37+,39-,51?/m0/s1
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>30n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202898
PNG
((S)-N-(3-(trifluoromethyl)benzyl)-4-oxo-2-((3S,4R)...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)[C@H](CC(=O)N2CCN(CC2)N2CCCC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C40H43F3N6O5/c41-40(42,43)31-15-9-12-29(24-31)26-44-37(51)33(25-35(50)45-20-22-47(23-21-45)46-18-7-8-19-46)48-32(17-16-28-10-3-1-4-11-28)36(38(48)52)49-34(27-54-39(49)53)30-13-5-2-6-14-30/h1-6,9-17,24,32-34,36H,7-8,18-23,25-27H2,(H,44,51)/b17-16+/t32-,33+,34-,36+/m1/s1
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 30n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202870
PNG
((R)-N-(3-(trifluoromethyl)benzyl)-5-oxo-2-((3S,4R)...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)[C@@H](CCC(=O)N2CCC(CC2)N2CCCCC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C43H48F3N5O5/c44-43(45,46)33-16-10-13-31(27-33)28-47-40(53)36(19-20-38(52)49-25-21-34(22-26-49)48-23-8-3-9-24-48)50-35(18-17-30-11-4-1-5-12-30)39(41(50)54)51-37(29-56-42(51)55)32-14-6-2-7-15-32/h1-2,4-7,10-18,27,34-37,39H,3,8-9,19-26,28-29H2,(H,47,53)/b18-17+/t35-,36-,37-,39+/m1/s1
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 30n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202887
PNG
(2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylme...)
Show SMILES C[C@@H](NC(=O)[C@H](CC(=O)N1CCC(CC1)N1CCCCC1)N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C42H49N5O5/c1-30(32-16-8-3-9-17-32)43-40(49)36(28-38(48)45-26-22-34(23-27-45)44-24-12-5-13-25-44)46-35(21-20-31-14-6-2-7-15-31)39(41(46)50)47-37(29-52-42(47)51)33-18-10-4-11-19-33/h2-4,6-11,14-21,30,34-37,39H,5,12-13,22-29H2,1H3,(H,43,49)/b21-20+/t30-,35-,36+,37-,39+/m1/s1
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>30n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202885
PNG
((S)-N-(3-(trifluoromethyl)benzyl)-4-(4-cyclohexylp...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)[C@H](CC(=O)N2CCN(CC2)C2CCCCC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C42H46F3N5O5/c43-42(44,45)32-16-10-13-30(25-32)27-46-39(52)35(26-37(51)48-23-21-47(22-24-48)33-17-8-3-9-18-33)49-34(20-19-29-11-4-1-5-12-29)38(40(49)53)50-36(28-55-41(50)54)31-14-6-2-7-15-31/h1-2,4-7,10-16,19-20,25,33-36,38H,3,8-9,17-18,21-24,26-28H2,(H,46,52)/b20-19+/t34-,35+,36-,38+/m1/s1
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 30n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202856
PNG
((R)-N-(3-(trifluoromethyl)benzyl)-5-oxo-2-((3S,4R)...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)[C@@H](CCC(=O)N2CCN(CCc3ccccc3)CC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C45H46F3N5O5/c46-45(47,48)36-18-10-15-34(29-36)30-49-42(55)38(21-22-40(54)51-27-25-50(26-28-51)24-23-33-13-6-2-7-14-33)52-37(20-19-32-11-4-1-5-12-32)41(43(52)56)53-39(31-58-44(53)57)35-16-8-3-9-17-35/h1-20,29,37-39,41H,21-28,30-31H2,(H,49,55)/b20-19+/t37-,38-,39-,41+/m1/s1
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 33n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202888
PNG
(CHEMBL396758 | N-(3-(trifluoromethyl)benzyl)-3-(2-...)
Show SMILES NCCC1CCCCN1C(=O)C(N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)NCc1cccc(c1)C(F)(F)F |w:11.12,3.2|
Show InChI InChI=1S/C38H40F3N5O5/c39-38(40,41)28-15-9-12-26(22-28)23-43-34(47)33(35(48)44-21-8-7-16-29(44)19-20-42)45-30(18-17-25-10-3-1-4-11-25)32(36(45)49)46-31(24-51-37(46)50)27-13-5-2-6-14-27/h1-6,9-15,17-18,22,29-33H,7-8,16,19-21,23-24,42H2,(H,43,47)/b18-17+/t29?,30-,31-,32+,33?/m1/s1
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 61n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202861
PNG
(2(R)-[[ 4-[2-(1-piperidinyl)ethyl]piperidin-1-yl]c...)
Show SMILES C[C@@H](NC(=O)[C@H](CC(=O)N1CCC(CCN2CCCCC2)CC1)N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C44H53N5O5/c1-32(35-16-8-3-9-17-35)45-42(51)38(30-40(50)47-28-23-34(24-29-47)22-27-46-25-12-5-13-26-46)48-37(21-20-33-14-6-2-7-15-33)41(43(48)52)49-39(31-54-44(49)53)36-18-10-4-11-19-36/h2-4,6-11,14-21,32,34,37-39,41H,5,12-13,22-31H2,1H3,(H,45,51)/b21-20+/t32-,37-,38+,39-,41+/m1/s1
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 179n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202901
PNG
((S)-N4-(3-(trifluoromethyl)benzyl)-N1-(2-(dimethyl...)
Show SMILES CN(C)CCNC(=O)[C@H](CC(=O)NCc1cccc(c1)C(F)(F)F)N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O
Show InChI InChI=1S/C36H38F3N5O5/c1-42(2)19-18-40-33(46)29(21-31(45)41-22-25-12-9-15-27(20-25)36(37,38)39)43-28(17-16-24-10-5-3-6-11-24)32(34(43)47)44-30(23-49-35(44)48)26-13-7-4-8-14-26/h3-17,20,28-30,32H,18-19,21-23H2,1-2H3,(H,40,46)(H,41,45)/b17-16+/t28-,29+,30-,32+/m1/s1
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>600n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202875
PNG
((S)-N4-(3-(trifluoromethyl)benzyl)-N1-(3-(dimethyl...)
Show SMILES CN(C)CCCNC(=O)[C@H](CC(=O)NCc1cccc(c1)C(F)(F)F)N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O
Show InChI InChI=1S/C37H40F3N5O5/c1-43(2)20-10-19-41-34(47)30(22-32(46)42-23-26-13-9-16-28(21-26)37(38,39)40)44-29(18-17-25-11-5-3-6-12-25)33(35(44)48)45-31(24-50-36(45)49)27-14-7-4-8-15-27/h3-9,11-18,21,29-31,33H,10,19-20,22-24H2,1-2H3,(H,41,47)(H,42,46)/b18-17+/t29-,30+,31-,33+/m1/s1
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>600n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202868
PNG
((S)-N-(3-(trifluoromethyl)benzyl)-4-oxo-3-((3S,4R)...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)C[C@H](N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)C(=O)N2CCN(CCc3ccccc3)CC2)c1
Show InChI InChI=1S/C44H44F3N5O5/c45-44(46,47)35-18-10-15-33(27-35)29-48-39(53)28-37(41(54)50-25-23-49(24-26-50)22-21-32-13-6-2-7-14-32)51-36(20-19-31-11-4-1-5-12-31)40(42(51)55)52-38(30-57-43(52)56)34-16-8-3-9-17-34/h1-20,27,36-38,40H,21-26,28-30H2,(H,48,53)/b20-19+/t36-,37+,38-,40+/m1/s1
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 6.10E+3n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202917
PNG
(CHEMBL389581 | benzyl 2-((2R,3S)-2-((E)-2-(furan-2...)
Show SMILES CC(C)(C)C(=O)C(N1[C@H](\C=C\c2ccco2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)OCc1ccccc1 |w:6.6|
Show InChI InChI=1S/C32H32N2O7/c1-32(2,3)28(35)27(30(37)40-19-21-11-6-4-7-12-21)33-24(17-16-23-15-10-18-39-23)26(29(33)36)34-25(20-41-31(34)38)22-13-8-5-9-14-22/h4-18,24-27H,19-20H2,1-3H3/b17-16+/t24-,25-,26+,27?/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202865
PNG
(CHEMBL389363 | benzyl 4,4-dimethyl-3-oxo-2-((3S,4R...)
Show SMILES CC(C)(C)C(=O)C(N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)OCc1ccccc1 |w:6.6|
Show InChI InChI=1S/C34H34N2O6/c1-34(2,3)30(37)29(32(39)41-21-24-15-9-5-10-16-24)35-26(20-19-23-13-7-4-8-14-23)28(31(35)38)36-27(22-42-33(36)40)25-17-11-6-12-18-25/h4-20,26-29H,21-22H2,1-3H3/b20-19+/t26-,27-,28+,29?/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202904
PNG
(CHEMBL397187 | benzyl 3-hydroxy-4,4-dimethyl-2-((3...)
Show SMILES CC(C)(C)C(O)C(N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)OCc1ccccc1 |w:6.6,4.4|
Show InChI InChI=1S/C34H36N2O6/c1-34(2,3)30(37)29(32(39)41-21-24-15-9-5-10-16-24)35-26(20-19-23-13-7-4-8-14-23)28(31(35)38)36-27(22-42-33(36)40)25-17-11-6-12-18-25/h4-20,26-30,37H,21-22H2,1-3H3/b20-19+/t26-,27-,28+,29?,30?/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202854
PNG
((S)-benzyl 4-methyl-2-((3S,4R)-2-oxo-3-((S)-2-oxo-...)
Show SMILES CC(C)C[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C33H34N2O5/c1-23(2)20-28(32(37)39-21-25-14-8-4-9-15-25)34-27(19-18-24-12-6-3-7-13-24)30(31(34)36)35-29(22-40-33(35)38)26-16-10-5-11-17-26/h3-19,23,27-30H,20-22H2,1-2H3/b19-18+/t27-,28+,29-,30+/m1/s1
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n/an/a 39n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202878
PNG
((S)-N-(3-chlorobenzyl)-4-methyl-2-((3S,4R)-2-oxo-3...)
Show SMILES CC(C)C[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)NCc1cccc(Cl)c1
Show InChI InChI=1S/C33H34ClN3O4/c1-22(2)18-28(31(38)35-20-24-12-9-15-26(34)19-24)36-27(17-16-23-10-5-3-6-11-23)30(32(36)39)37-29(21-41-33(37)40)25-13-7-4-8-14-25/h3-17,19,22,27-30H,18,20-21H2,1-2H3,(H,35,38)/b17-16+/t27-,28+,29-,30+/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202919
PNG
((S)-N-(3-(trifluoromethyl)benzyl)-4-methyl-2-((3S,...)
Show SMILES CC(C)C[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)NCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C34H34F3N3O4/c1-22(2)18-28(31(41)38-20-24-12-9-15-26(19-24)34(35,36)37)39-27(17-16-23-10-5-3-6-11-23)30(32(39)42)40-29(21-44-33(40)43)25-13-7-4-8-14-25/h3-17,19,22,27-30H,18,20-21H2,1-2H3,(H,38,41)/b17-16+/t27-,28+,29-,30+/m1/s1
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n/an/a 41n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202884
PNG
(CHEMBL397188 | N-benzyl-2-(2-methyl-1,3-dioxolan-2...)
Show SMILES CC1(OCCO1)C(N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)NCc1ccccc1 |w:6.7|
Show InChI InChI=1S/C33H33N3O6/c1-33(41-19-20-42-33)29(30(37)34-21-24-13-7-3-8-14-24)36-26(18-17-23-11-5-2-6-12-23)28(31(36)38)35-27(22-40-32(35)39)25-15-9-4-10-16-25/h2-18,26-29H,19-22H2,1H3,(H,34,37)/b18-17+/t26-,27-,28+,29?/m1/s1
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n/an/a 43n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202896
PNG
(CHEMBL396270 | benzyl 2-(2-methyl-1,3-dioxolan-2-y...)
Show SMILES CC1(OCCO1)C(N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)OCc1ccccc1 |w:6.7|
Show InChI InChI=1S/C33H32N2O7/c1-33(41-19-20-42-33)29(31(37)39-21-24-13-7-3-8-14-24)35-26(18-17-23-11-5-2-6-12-23)28(30(35)36)34-27(22-40-32(34)38)25-15-9-4-10-16-25/h2-18,26-29H,19-22H2,1H3/b18-17+/t26-,27-,28+,29?/m1/s1
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n/an/a 45n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202883
PNG
((S)-3-((3S,4R)-1-((S)-4-methyl-1-oxo-1-(4-(piperid...)
Show SMILES CC(C)C[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C36H46N4O4/c1-26(2)24-31(34(41)38-22-18-29(19-23-38)37-20-10-5-11-21-37)39-30(17-16-27-12-6-3-7-13-27)33(35(39)42)40-32(25-44-36(40)43)28-14-8-4-9-15-28/h3-4,6-9,12-17,26,29-33H,5,10-11,18-25H2,1-2H3/b17-16+/t30-,31+,32-,33+/m1/s1
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n/an/a 54n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202855
PNG
((S)-3-((3S,4R)-1-((S)-4-methyl-1-oxo-1-(4-(2-(pipe...)
Show SMILES CC(C)C[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)N1CCC(CCN2CCCCC2)CC1
Show InChI InChI=1S/C38H50N4O4/c1-28(2)26-33(36(43)40-24-19-30(20-25-40)18-23-39-21-10-5-11-22-39)41-32(17-16-29-12-6-3-7-13-29)35(37(41)44)42-34(27-46-38(42)45)31-14-8-4-9-15-31/h3-4,6-9,12-17,28,30,32-35H,5,10-11,18-27H2,1-2H3/b17-16+/t32-,33+,34-,35+/m1/s1
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n/an/a 78n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202921
PNG
((S)-3-((3S,4R)-1-(4,4-dimethyl-1,3-dioxo-1-(4-(2-(...)
Show SMILES CC(C)(C)C(=O)[C@H](N1C(\C=C\c2ccccc2)[C@H](N2[C@@H](COC2=O)c2ccccc2)C1=O)C(=O)N1CCC(CCN2CCCCC2)CC1 |w:8.8|
Show InChI InChI=1S/C39H50N4O5/c1-39(2,3)35(44)34(36(45)41-25-20-29(21-26-41)19-24-40-22-11-6-12-23-40)42-31(18-17-28-13-7-4-8-14-28)33(37(42)46)43-32(27-48-38(43)47)30-15-9-5-10-16-30/h4-5,7-10,13-18,29,31-34H,6,11-12,19-27H2,1-3H3/b18-17+/t31?,32-,33-,34-/m0/s1
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n/an/a 85n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202893
PNG
(CHEMBL245086 | benzyl 3-oxo-2-((3S,4R)-2-oxo-3-((S...)
Show SMILES O=C(OCc1ccccc1)C(N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)c1ccccc1 |w:10.11|
Show InChI InChI=1S/C36H30N2O6/c39-33(28-19-11-4-12-20-28)32(35(41)43-23-26-15-7-2-8-16-26)37-29(22-21-25-13-5-1-6-14-25)31(34(37)40)38-30(24-44-36(38)42)27-17-9-3-10-18-27/h1-22,29-32H,23-24H2/b22-21+/t29-,30-,31+,32?/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202857
PNG
((S)-N-benzyl-4-methyl-2-((3S,4R)-2-oxo-3-((S)-2-ox...)
Show SMILES CC(C)C[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C33H35N3O4/c1-23(2)20-28(31(37)34-21-25-14-8-4-9-15-25)35-27(19-18-24-12-6-3-7-13-24)30(32(35)38)36-29(22-40-33(36)39)26-16-10-5-11-17-26/h3-19,23,27-30H,20-22H2,1-2H3,(H,34,37)/b19-18+/t27-,28+,29-,30+/m1/s1
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n/an/a 128n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202907
PNG
((S)-N-(4-chlorobenzyl)-4-methyl-2-((3S,4R)-2-oxo-3...)
Show SMILES CC(C)C[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C33H34ClN3O4/c1-22(2)19-28(31(38)35-20-24-13-16-26(34)17-14-24)36-27(18-15-23-9-5-3-6-10-23)30(32(36)39)37-29(21-41-33(37)40)25-11-7-4-8-12-25/h3-18,22,27-30H,19-21H2,1-2H3,(H,35,38)/b18-15+/t27-,28+,29-,30+/m1/s1
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n/an/a 262n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202867
PNG
(CHEMBL242516 | benzyl 2-((3S,4R)-2-oxo-3-((S)-2-ox...)
Show SMILES O=C(CN1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)OCc1ccccc1
Show InChI InChI=1S/C29H26N2O5/c32-26(35-19-22-12-6-2-7-13-22)18-30-24(17-16-21-10-4-1-5-11-21)27(28(30)33)31-25(20-36-29(31)34)23-14-8-3-9-15-23/h1-17,24-25,27H,18-20H2/b17-16+/t24-,25-,27+/m1/s1
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n/an/a 400n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202848
PNG
(2-(trimethylsilyl)ethyl 2-(2-methyl-1,3-dioxolan-2...)
Show SMILES CC1(OCCO1)C(N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)OCC[Si](C)(C)C |w:6.7|
Show InChI InChI=1S/C31H38N2O7Si/c1-31(39-17-18-40-31)27(29(35)37-19-20-41(2,3)4)33-24(16-15-22-11-7-5-8-12-22)26(28(33)34)32-25(21-38-30(32)36)23-13-9-6-10-14-23/h5-16,24-27H,17-21H2,1-4H3/b16-15+/t24-,25-,26+,27?/m1/s1
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n/an/a 405n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202889
PNG
(CHEMBL389362 | benzyl 4,4-dimethyl-3-oxo-2-((3S,4R...)
Show SMILES CC(C)(C)C(=O)C(N1[C@H](CCc2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)OCc1ccccc1 |w:6.6|
Show InChI InChI=1S/C34H36N2O6/c1-34(2,3)30(37)29(32(39)41-21-24-15-9-5-10-16-24)35-26(20-19-23-13-7-4-8-14-23)28(31(35)38)36-27(22-42-33(36)40)25-17-11-6-12-18-25/h4-18,26-29H,19-22H2,1-3H3/t26-,27-,28+,29?/m1/s1
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n/an/a>500n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202913
PNG
((S)-N-(2-chlorobenzyl)-4-methyl-2-((3S,4R)-2-oxo-3...)
Show SMILES CC(C)C[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)NCc1ccccc1Cl
Show InChI InChI=1S/C33H34ClN3O4/c1-22(2)19-28(31(38)35-20-25-15-9-10-16-26(25)34)36-27(18-17-23-11-5-3-6-12-23)30(32(36)39)37-29(21-41-33(37)40)24-13-7-4-8-14-24/h3-18,22,27-30H,19-21H2,1-2H3,(H,35,38)/b18-17+/t27-,28+,29-,30+/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202847
PNG
(2-(2-methyl-1,3-dioxolan-2-yl)-2-((3S,4R)-2-oxo-3-...)
Show SMILES CC1(OCCO1)C(N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(O)=O |w:6.7|
Show InChI InChI=1S/C26H26N2O7/c1-26(34-14-15-35-26)22(24(30)31)28-19(13-12-17-8-4-2-5-9-17)21(23(28)29)27-20(16-33-25(27)32)18-10-6-3-7-11-18/h2-13,19-22H,14-16H2,1H3,(H,30,31)/b13-12+/t19-,20-,21+,22?/m1/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202874
PNG
(CHEMBL242082 | benzyl 2-(2-methyl-1,3-dioxolan-2-y...)
Show SMILES CC1(OCCO1)C(N1[C@H](\C=C\c2ccccc2)C(NC(=O)Nc2ccccc2)C1=O)C(=O)OCc1ccccc1 |w:6.7,17.19|
Show InChI InChI=1S/C31H31N3O6/c1-31(39-19-20-40-31)27(29(36)38-21-23-13-7-3-8-14-23)34-25(18-17-22-11-5-2-6-12-22)26(28(34)35)33-30(37)32-24-15-9-4-10-16-24/h2-18,25-27H,19-21H2,1H3,(H2,32,33,37)/b18-17+/t25-,26?,27?/m1/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202894
PNG
(CHEMBL242304 | benzyl 2-((2S,3S)-2-formyl-4-oxo-3-...)
Show SMILES CC(C)(C)C(=O)C(N1[C@H](C=O)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)OCc1ccccc1 |w:6.6|
Show InChI InChI=1S/C27H28N2O7/c1-27(2,3)23(31)22(25(33)35-15-17-10-6-4-7-11-17)28-19(14-30)21(24(28)32)29-20(16-36-26(29)34)18-12-8-5-9-13-18/h4-14,19-22H,15-16H2,1-3H3/t19-,20-,21+,22?/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202886
PNG
(CHEMBL387815 | benzyl 2-((4R)-3-amino-2-oxo-4-((E)...)
Show SMILES CC1(OCCO1)C(N1[C@H](\C=C\c2ccccc2)C(N)C1=O)C(=O)OCc1ccccc1 |w:17.19,6.7|
Show InChI InChI=1S/C24H26N2O5/c1-24(30-14-15-31-24)21(23(28)29-16-18-10-6-3-7-11-18)26-19(20(25)22(26)27)13-12-17-8-4-2-5-9-17/h2-13,19-21H,14-16,25H2,1H3/b13-12+/t19-,20?,21?/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202845
PNG
(CHEMBL242303 | benzyl 2-((R)-3,3-dimethyl-2-oxo-4-...)
Show SMILES CC1(C)[C@@H](\C=C\c2ccccc2)N(C(C(=O)OCc2ccccc2)C2(C)OCCO2)C1=O |w:13.13|
Show InChI InChI=1S/C26H29NO5/c1-25(2)21(15-14-19-10-6-4-7-11-19)27(24(25)29)22(26(3)31-16-17-32-26)23(28)30-18-20-12-8-5-9-13-20/h4-15,21-22H,16-18H2,1-3H3/b15-14+/t21-,22?/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202911
PNG
(CHEMBL241866 | benzyl 2-((4R)-3-acetamido-2-oxo-4-...)
Show SMILES CC(=O)NC1[C@@H](\C=C\c2ccccc2)N(C(C(=O)OCc2ccccc2)C2(C)OCCO2)C1=O |w:4.3,15.15|
Show InChI InChI=1S/C26H28N2O6/c1-18(29)27-22-21(14-13-19-9-5-3-6-10-19)28(24(22)30)23(26(2)33-15-16-34-26)25(31)32-17-20-11-7-4-8-12-20/h3-14,21-23H,15-17H2,1-2H3,(H,27,29)/b14-13+/t21-,22?,23?/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202876
PNG
(CHEMBL396271 | benzyl 2-((3S,4R)-3-(1,3-dioxoisoin...)
Show SMILES CC1(OCCO1)C(N1[C@H](\C=C\c2ccccc2)[C@H](N2C(=O)c3ccccc3C2=O)C1=O)C(=O)OCc1ccccc1 |w:6.7|
Show InChI InChI=1S/C32H28N2O7/c1-32(40-18-19-41-32)27(31(38)39-20-22-12-6-3-7-13-22)33-25(17-16-21-10-4-2-5-11-21)26(30(33)37)34-28(35)23-14-8-9-15-24(23)29(34)36/h2-17,25-27H,18-20H2,1H3/b17-16+/t25-,26+,27?/m1/s1
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n/an/a 6.10E+4n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%