Found 45 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316365
(US9617226, Example 46 | cis-2-[2-(3-Chlorophenyl)-...)Show SMILES C[C@@H](NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CCCCC2)C1)-c1cccc(Cl)c1)C(F)(F)F |wU:1.0,wD:17.18,19.21,(,-7.7,;1.33,-6.93,;1.33,-5.39,;,-4.62,;-1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;12.56,-4.17,;12.56,-2.63,;13.89,-1.86,;15.22,-2.63,;15.22,-4.17,;13.89,-4.94,;8.4,-4.57,;;,1.54,;-1.33,2.31,;-2.67,1.54,;-2.67,,;-4,-.77,;-1.33,-.77,;2.67,-7.7,;4,-8.47,;3.44,-6.37,;1.9,-9.03,)| Show InChI InChI=1S/C29H32ClF3N4O2/c1-18(29(31,32)33)34-26(38)17-37-27(21-6-5-7-23(30)14-21)35-25-9-8-20(15-24(25)28(37)39)22-12-19(13-22)16-36-10-3-2-4-11-36/h5-9,14-15,18-19,22H,2-4,10-13,16-17H2,1H3,(H,34,38)/t18-,19-,22+/m1/s1 | PDB
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AbbVie Deutschland GmbH & Co. KG
US Patent
| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316327
(US9617226, Example 8 | cis-2-[2-(3-Chlorophenyl)-4...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CCSCC2)C1)-c1cccc(Cl)c1 |r,wD:18.19,20.22,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;12.56,-7.25,;12.56,-8.79,;11.22,-9.56,;9.89,-8.79,;9.89,-7.25,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C28H33ClN4O2S/c1-18(2)30-26(34)17-33-27(21-4-3-5-23(29)14-21)31-25-7-6-20(15-24(25)28(33)35)22-12-19(13-22)16-32-8-10-36-11-9-32/h3-7,14-15,18-19,22H,8-13,16-17H2,1-2H3,(H,30,34)/t19-,22+ | PDB
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AbbVie Deutschland GmbH & Co. KG
US Patent
| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316345
( cis-N-tert-Butyl-2-[2-(3-chlorophenyl)-4-oxo-6-[3...)Show SMILES CC(C)(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CCCCC2)C1)-c1cccc(Cl)c1 |r,wD:19.20,21.23,(1.33,-8.47,;1.33,-6.93,;2.87,-6.93,;-.21,-6.93,;1.33,-5.39,;,-4.62,;-1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;12.56,-4.17,;12.56,-2.63,;13.89,-1.86,;15.22,-2.63,;15.22,-4.17,;13.89,-4.94,;8.4,-4.57,;;,1.54,;-1.33,2.31,;-2.67,1.54,;-2.67,,;-4,-.77,;-1.33,-.77,)| Show InChI InChI=1S/C30H37ClN4O2/c1-30(2,3)33-27(36)19-35-28(22-8-7-9-24(31)16-22)32-26-11-10-21(17-25(26)29(35)37)23-14-20(15-23)18-34-12-5-4-6-13-34/h7-11,16-17,20,23H,4-6,12-15,18-19H2,1-3H3,(H,33,36)/t20-,23+ | PDB
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AbbVie Deutschland GmbH & Co. KG
US Patent
| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316361
( cis-2-[2-(3-Chlorophenyl)-6-[3-[[(2S,6R)-2,6-dime...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2C[C@H](C)O[C@H](C)C2)C1)-c1cccc(Cl)c1 |wD:18.19,20.22,27.29,24.26,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;12.56,-7.25,;12.56,-8.79,;13.89,-9.56,;11.22,-9.56,;9.89,-8.79,;8.55,-9.56,;9.89,-7.25,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C30H37ClN4O3/c1-18(2)32-28(36)17-35-29(23-6-5-7-25(31)12-23)33-27-9-8-22(13-26(27)30(35)37)24-10-21(11-24)16-34-14-19(3)38-20(4)15-34/h5-9,12-13,18-21,24H,10-11,14-17H2,1-4H3,(H,32,36)/t19-,20+,21-,24+ | PDB
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AbbVie Deutschland GmbH & Co. KG
US Patent
| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316356
( cis-2-[2-(3-Chlorophenyl)-6-[3-[ [(3S)-3-hydroxy-...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CCC[C@H](O)C2)C1)-c1cccc(Cl)c1 |wU:26.28,wD:18.19,20.22,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;9.89,-7.25,;9.89,-8.79,;11.22,-9.56,;12.56,-8.79,;13.89,-9.56,;12.56,-7.25,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C29H35ClN4O3/c1-18(2)31-27(36)17-34-28(21-5-3-6-23(30)13-21)32-26-9-8-20(14-25(26)29(34)37)22-11-19(12-22)15-33-10-4-7-24(35)16-33/h3,5-6,8-9,13-14,18-19,22,24,35H,4,7,10-12,15-17H2,1-2H3,(H,31,36)/t19-,22+,24-/m0/s1 | PDB
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AbbVie Deutschland GmbH & Co. KG
US Patent
| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316363
(US9617226, Example 44 | cis-2-[2-(3-Chlorophenyl)-...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CCOC[C@H]2C)C1)-c1cccc(Cl)c1 |wD:18.19,20.22,27.30,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;9.89,-7.25,;9.89,-8.79,;11.22,-9.56,;12.56,-8.79,;12.56,-7.25,;13.89,-6.48,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C29H35ClN4O3/c1-18(2)31-27(35)16-34-28(22-5-4-6-24(30)13-22)32-26-8-7-21(14-25(26)29(34)36)23-11-20(12-23)15-33-9-10-37-17-19(33)3/h4-8,13-14,18-20,23H,9-12,15-17H2,1-3H3,(H,31,35)/t19-,20-,23+/m1/s1 | PDB
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AbbVie Deutschland GmbH & Co. KG
US Patent
| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316344
(US9617226, Example 25 | cis-2-[2-(3-Chlorophenyl)-...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CCCOCC2)C1)-c1cccc(Cl)c1 |r,wD:18.19,20.22,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;9.83,-7.15,;9.49,-8.65,;10.45,-9.85,;11.99,-9.85,;12.95,-8.65,;12.61,-7.15,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C29H35ClN4O3/c1-19(2)31-27(35)18-34-28(22-5-3-6-24(30)15-22)32-26-8-7-21(16-25(26)29(34)36)23-13-20(14-23)17-33-9-4-11-37-12-10-33/h3,5-8,15-16,19-20,23H,4,9-14,17-18H2,1-2H3,(H,31,35)/t20-,23+ | PDB
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AbbVie Deutschland GmbH & Co. KG
US Patent
| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316355
(US9617226, Example 36 | cis-2-[2-(3-Chlorophenyl)-...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CCC(C)(O)CC2)C1)-c1cccc(Cl)c1 |r,wD:18.19,20.22,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;12.56,-7.25,;12.56,-8.79,;11.22,-9.56,;11.94,-10.92,;10.5,-10.92,;9.89,-8.79,;9.89,-7.25,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C30H37ClN4O3/c1-19(2)32-27(36)18-35-28(22-5-4-6-24(31)15-22)33-26-8-7-21(16-25(26)29(35)37)23-13-20(14-23)17-34-11-9-30(3,38)10-12-34/h4-8,15-16,19-20,23,38H,9-14,17-18H2,1-3H3,(H,32,36)/t20-,23+ | PDB
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AbbVie Deutschland GmbH & Co. KG
US Patent
| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316340
( cis-2-[6-[3-(Azepan-1-ylmethyl)cyclobutyl]-2-(3-c...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CCCCCC2)C1)-c1cccc(Cl)c1 |r,wU:20.22,18.19,(8,4.62,;9.34,3.85,;10.67,4.62,;9.34,2.31,;8,1.54,;6.67,2.31,;8,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;5.33,1.54,;;-.4,1.49,;-1.89,1.09,;-3.22,1.86,;-4.55,1.09,;-4.44,-.45,;-5.57,-1.49,;-7.09,-1.26,;-7.86,.07,;-7.3,1.5,;-5.83,1.96,;-1.49,-.4,;8,-3.08,;8,-4.62,;9.34,-5.39,;10.67,-4.62,;10.67,-3.08,;12,-2.31,;9.34,-2.31,)| Show InChI InChI=1S/C30H37ClN4O2/c1-20(2)32-28(36)19-35-29(23-8-7-9-25(31)16-23)33-27-11-10-22(17-26(27)30(35)37)24-14-21(15-24)18-34-12-5-3-4-6-13-34/h7-11,16-17,20-21,24H,3-6,12-15,18-19H2,1-2H3,(H,32,36)/t21-,24+ | PDB
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AbbVie Deutschland GmbH & Co. KG
US Patent
| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316335
(US9617226, Example 16 | cis-2-[2-(3-Chlorophenyl)-...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CC[C@H](F)C2)C1)-c1cccc(Cl)c1 |wU:25.27,wD:18.19,20.22,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;9.98,-7.38,;10.45,-8.85,;11.99,-8.85,;12.9,-10.09,;12.47,-7.38,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C28H32ClFN4O2/c1-17(2)31-26(35)16-34-27(20-4-3-5-22(29)12-20)32-25-7-6-19(13-24(25)28(34)36)21-10-18(11-21)14-33-9-8-23(30)15-33/h3-7,12-13,17-18,21,23H,8-11,14-16H2,1-2H3,(H,31,35)/t18-,21+,23-/m0/s1 | PDB
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AbbVie Deutschland GmbH & Co. KG
US Patent
| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316359
(US9617226, Example 40 | cis-2-[2-(3-Chlorophenyl)-...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CC(O)C2)C1)-c1cccc(Cl)c1 |r,wD:18.19,20.22,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;12.31,-7.57,;11.22,-8.66,;11.22,-10.2,;10.13,-7.57,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C27H31ClN4O3/c1-16(2)29-25(34)15-32-26(19-4-3-5-21(28)10-19)30-24-7-6-18(11-23(24)27(32)35)20-8-17(9-20)12-31-13-22(33)14-31/h3-7,10-11,16-17,20,22,33H,8-9,12-15H2,1-2H3,(H,29,34)/t17-,20+ | PDB
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| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316357
(US9617226, Example 38 | cis-2-[2-(3-Chlorophenyl)-...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CCC(CC2)C(F)(F)F)C1)-c1cccc(Cl)c1 |r,wD:18.19,20.22,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;12.56,-7.25,;12.56,-8.79,;11.22,-9.56,;9.89,-8.79,;9.89,-7.25,;11.22,-11.1,;11.22,-12.64,;9.68,-11.1,;12.76,-11.1,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C30H34ClF3N4O2/c1-18(2)35-27(39)17-38-28(21-4-3-5-24(31)14-21)36-26-7-6-20(15-25(26)29(38)40)22-12-19(13-22)16-37-10-8-23(9-11-37)30(32,33)34/h3-7,14-15,18-19,22-23H,8-13,16-17H2,1-2H3,(H,35,39)/t19-,22+ | PDB
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| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316342
( cis-2-[2-(3-Chlorophenyl)-6-[3-[(3-hydroxy-8-azab...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2C3CCC2CC(O)C3)C1)-c1cccc(Cl)c1 |r,wD:18.19,20.22,THB:29:28:22:24.25,(9.34,-.77,;9.34,-2.31,;10.67,-3.08,;8,-3.08,;6.67,-2.31,;6.67,-.77,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;1.33,-2.31,;1.33,-.77,;;,1.54,;1.33,2.31,;2.67,1.54,;2.67,,;4,-.77,;5.33,,;1.33,3.85,;.24,4.94,;1.33,6.03,;1.33,7.57,;2.67,8.34,;4.19,8.58,;5.5,7.59,;4.82,8.76,;3.5,9.37,;3.5,11.11,;5.03,11.34,;6.37,12.09,;4.21,10.39,;2.42,4.94,;2.67,-4.62,;4,-5.39,;4,-6.93,;2.67,-7.7,;1.33,-6.93,;,-7.7,;1.33,-5.39,)| Show InChI InChI=1S/C31H37ClN4O3/c1-18(2)33-29(38)17-36-30(21-4-3-5-23(32)12-21)34-28-9-6-20(13-27(28)31(36)39)22-10-19(11-22)16-35-24-7-8-25(35)15-26(37)14-24/h3-6,9,12-13,18-19,22,24-26,37H,7-8,10-11,14-17H2,1-2H3,(H,33,38)/t19-,22+,24?,25?,26? | PDB
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| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316338
(US9617226, Example 19 | cis-2-[2-(3-Chlorophenyl)-...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CC(F)C2)C1)-c1cccc(Cl)c1 |r,wD:18.19,20.22,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;12.31,-7.57,;11.22,-8.66,;11.22,-10.2,;10.13,-7.57,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C27H30ClFN4O2/c1-16(2)30-25(34)15-33-26(19-4-3-5-21(28)10-19)31-24-7-6-18(11-23(24)27(33)35)20-8-17(9-20)12-32-13-22(29)14-32/h3-7,10-11,16-17,20,22H,8-9,12-15H2,1-2H3,(H,30,34)/t17-,20+ | PDB
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| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316350
(US9617226, Example 31 | cis-2-[2-(3-Chlorophenyl)-...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CC3(COC3)C2)C1)-c1cccc(Cl)c1 |r,wD:18.19,20.22,(3.74,-2.34,;2.97,-3.67,;3.74,-5.01,;1.43,-3.67,;.66,-2.34,;1.43,-1.01,;-.88,-2.34,;-1.65,-1.01,;-3.19,-1.01,;-3.96,.33,;-3.19,1.66,;-3.96,3,;-3.19,4.33,;-1.65,4.33,;-.88,3,;-1.65,1.66,;-.88,.33,;.66,.33,;-.88,5.66,;-1.28,7.15,;.21,7.55,;.98,8.88,;2.52,8.88,;3.61,9.97,;4.7,8.88,;5.79,9.97,;6.88,8.88,;5.79,7.79,;3.61,7.79,;.61,6.06,;-3.96,-2.34,;-3.19,-3.67,;-3.96,-5.01,;-5.5,-5.01,;-6.27,-3.67,;-7.81,-3.67,;-5.5,-2.34,)| Show InChI InChI=1S/C29H33ClN4O3/c1-18(2)31-26(35)13-34-27(21-4-3-5-23(30)10-21)32-25-7-6-20(11-24(25)28(34)36)22-8-19(9-22)12-33-14-29(15-33)16-37-17-29/h3-7,10-11,18-19,22H,8-9,12-17H2,1-2H3,(H,31,35)/t19-,22+ | PDB
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| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316329
(US9617226, Example 10 | cis-2-[2-(3-Chlorophenyl)-...)Show SMILES COC1CCN(C[C@H]2C[C@H](C2)c2ccc3nc(-c4cccc(Cl)c4)n(CC(=O)NC(C)C)c(=O)c3c2)CC1 |r,wD:9.11,7.6,(12.56,-11.87,;11.22,-11.1,;11.22,-9.56,;12.56,-8.79,;12.56,-7.25,;11.22,-6.48,;11.22,-4.94,;9.89,-4.17,;9.49,-2.68,;8,-3.08,;8.4,-4.57,;6.67,-2.31,;6.67,-.77,;5.33,,;4,-.77,;2.67,,;1.33,-.77,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,;1.33,-2.31,;,-3.08,;,-4.62,;1.33,-5.39,;-1.33,-5.39,;-1.33,-6.93,;,-7.7,;-2.67,-7.7,;2.67,-3.08,;2.67,-4.62,;4,-2.31,;5.33,-3.08,;9.89,-7.25,;9.89,-8.79,)| Show InChI InChI=1S/C30H37ClN4O3/c1-19(2)32-28(36)18-35-29(22-5-4-6-24(31)15-22)33-27-8-7-21(16-26(27)30(35)37)23-13-20(14-23)17-34-11-9-25(38-3)10-12-34/h4-8,15-16,19-20,23,25H,9-14,17-18H2,1-3H3,(H,32,36)/t20-,23+ | PDB
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| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316332
(US9617226, Example 13 | cis-2-[2-(3-Chlorophenyl)-...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CCOCC2)C1)-c1cccc(Cl)c1 |r,wD:18.19,20.22,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;12.56,-7.25,;12.56,-8.79,;11.22,-9.56,;9.89,-8.79,;9.89,-7.25,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C28H33ClN4O3/c1-18(2)30-26(34)17-33-27(21-4-3-5-23(29)14-21)31-25-7-6-20(15-24(25)28(33)35)22-12-19(13-22)16-32-8-10-36-11-9-32/h3-7,14-15,18-19,22H,8-13,16-17H2,1-2H3,(H,30,34)/t19-,22+ | PDB
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| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316322
(US9617226, Example 2a | cis-2-[2-(3-chlorophenyl)-...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CCCCC2)C1)-c1cccc(Cl)c1 |r,wD:18.19,20.22,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;12.56,-7.25,;12.56,-8.79,;11.22,-9.56,;9.89,-8.79,;9.89,-7.25,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C29H35ClN4O2/c1-19(2)31-27(35)18-34-28(22-7-6-8-24(30)15-22)32-26-10-9-21(16-25(26)29(34)36)23-13-20(14-23)17-33-11-4-3-5-12-33/h6-10,15-16,19-20,23H,3-5,11-14,17-18H2,1-2H3,(H,31,35)/t20-,23+ | PDB
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US Patent
| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316358
(US9617226, Example 39 | cis-2-[2-(3-Chlorophenyl)-...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CCCC(F)C2)C1)-c1cccc(Cl)c1 |r,wD:18.19,20.22,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;9.89,-7.25,;9.89,-8.79,;11.22,-9.56,;12.56,-8.79,;13.89,-9.56,;12.56,-7.25,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C29H34ClFN4O2/c1-18(2)32-27(36)17-35-28(21-5-3-6-23(30)13-21)33-26-9-8-20(14-25(26)29(35)37)22-11-19(12-22)15-34-10-4-7-24(31)16-34/h3,5-6,8-9,13-14,18-19,22,24H,4,7,10-12,15-17H2,1-2H3,(H,32,36)/t19-,22+,24? | PDB
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US Patent
| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316353
(US9617226, Example 34 | cis-2-[2-(3-Chlorophenyl)-...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CC[C@@H](C)C2)C1)-c1cccc(Cl)c1 |wD:18.19,20.22,25.27,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;9.98,-7.38,;10.45,-8.85,;11.99,-8.85,;12.9,-10.09,;12.47,-7.38,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C29H35ClN4O2/c1-18(2)31-27(35)17-34-28(22-5-4-6-24(30)13-22)32-26-8-7-21(14-25(26)29(34)36)23-11-20(12-23)16-33-10-9-19(3)15-33/h4-8,13-14,18-20,23H,9-12,15-17H2,1-3H3,(H,31,35)/t19-,20-,23+/m1/s1 | PDB
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| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316352
( cis-2-[2-(3-Chlorophenyl)-6-[3-[[(3R)-3-hydroxy-1...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CCC[C@@H](O)C2)C1)-c1cccc(Cl)c1 |wD:18.19,20.22,26.28,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;9.89,-7.25,;9.89,-8.79,;11.22,-9.56,;12.56,-8.79,;13.89,-9.56,;12.56,-7.25,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C29H35ClN4O3/c1-18(2)31-27(36)17-34-28(21-5-3-6-23(30)13-21)32-26-9-8-20(14-25(26)29(34)37)22-11-19(12-22)15-33-10-4-7-24(35)16-33/h3,5-6,8-9,13-14,18-19,22,24,35H,4,7,10-12,15-17H2,1-2H3,(H,31,36)/t19-,22+,24-/m1/s1 | PDB
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| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316333
(US9617226, Example 14 | cis-2-[2-(3-Chlorophenyl)-...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CCCC(C2)C#N)C1)-c1cccc(Cl)c1 |r,wD:18.19,20.22,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;9.89,-7.25,;9.89,-8.79,;11.22,-9.56,;12.56,-8.79,;12.56,-7.25,;13.89,-9.56,;15.22,-10.33,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C30H34ClN5O2/c1-19(2)33-28(37)18-36-29(23-6-3-7-25(31)13-23)34-27-9-8-22(14-26(27)30(36)38)24-11-21(12-24)17-35-10-4-5-20(15-32)16-35/h3,6-9,13-14,19-21,24H,4-5,10-12,16-18H2,1-2H3,(H,33,37)/t20?,21-,24+ | PDB
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| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316364
( cis-2-[2-(3-Chlorophenyl)-4-oxo-6-[3-(1-piperidyl...)Show SMILES C[C@@H](C(C(N)=O)n1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CCCCC2)C1)-c1cccc(Cl)c1)C(F)(F)F |wD:1.0,17.18,19.21,(1.33,-5.39,;,-4.62,;,-3.08,;-1.33,-2.31,;-2.67,-3.08,;-2.24,-1.06,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;12.56,-4.17,;12.56,-2.63,;13.89,-1.86,;15.22,-2.63,;15.22,-4.17,;13.89,-4.94,;8.4,-4.57,;;,1.54,;-1.33,2.31,;-2.67,1.54,;-2.67,,;-4,-.77,;-1.33,-.77,;-1.33,-5.39,;-2.1,-4.06,;-.56,-6.72,;-2.67,-6.16,)| Show InChI InChI=1S/C29H32ClF3N4O2/c1-17(29(31,32)33)25(26(34)38)37-27(20-6-5-7-22(30)14-20)35-24-9-8-19(15-23(24)28(37)39)21-12-18(13-21)16-36-10-3-2-4-11-36/h5-9,14-15,17-18,21,25H,2-4,10-13,16H2,1H3,(H2,34,38)/t17-,18-,21+,25?/m0/s1 | PDB
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| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316349
(US9617226, Example 30 | cis-2-[2-(3-Chlorophenyl)-...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CCC(F)CC2)C1)-c1cccc(Cl)c1 |r,wD:18.19,20.22,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;12.56,-7.25,;12.56,-8.79,;11.22,-9.56,;11.22,-11.1,;9.89,-8.79,;9.89,-7.25,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C29H34ClFN4O2/c1-18(2)32-27(36)17-35-28(21-4-3-5-23(30)14-21)33-26-7-6-20(15-25(26)29(35)37)22-12-19(13-22)16-34-10-8-24(31)9-11-34/h3-7,14-15,18-19,22,24H,8-13,16-17H2,1-2H3,(H,32,36)/t19-,22+ | PDB
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| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316328
(US9617226, Example 11 | US9617226, Example 9 | cis...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CCCC2)C1)-c1cccc(Cl)c1 |r,wD:18.19,20.22,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;12.47,-7.38,;11.99,-8.85,;10.45,-8.85,;9.98,-7.38,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C28H33ClN4O2/c1-18(2)30-26(34)17-33-27(21-6-5-7-23(29)14-21)31-25-9-8-20(15-24(25)28(33)35)22-12-19(13-22)16-32-10-3-4-11-32/h5-9,14-15,18-19,22H,3-4,10-13,16-17H2,1-2H3,(H,30,34)/t19-,22+ | PDB
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| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316331
(US9617226, Example 12 | cis-2-[2-(3-Chlorophenyl)-...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CCC(F)(F)CC2)C1)-c1cccc(Cl)c1 |r,wD:18.19,20.22,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;12.56,-7.25,;12.56,-8.79,;11.22,-9.56,;11.94,-10.92,;10.5,-10.92,;9.89,-8.79,;9.89,-7.25,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C29H33ClF2N4O2/c1-18(2)33-26(37)17-36-27(21-4-3-5-23(30)14-21)34-25-7-6-20(15-24(25)28(36)38)22-12-19(13-22)16-35-10-8-29(31,32)9-11-35/h3-7,14-15,18-19,22H,8-13,16-17H2,1-2H3,(H,33,37)/t19-,22+ | PDB
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| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316337
(US9617226, Example 18 | cis-2-[2-(3-Chlorophenyl)-...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CCC=CC2)C1)-c1cccc(Cl)c1 |r,wD:18.19,20.22,c:27,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;12.56,-7.25,;12.56,-8.79,;11.22,-9.56,;9.89,-8.79,;9.89,-7.25,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C29H33ClN4O2/c1-19(2)31-27(35)18-34-28(22-7-6-8-24(30)15-22)32-26-10-9-21(16-25(26)29(34)36)23-13-20(14-23)17-33-11-4-3-5-12-33/h3-4,6-10,15-16,19-20,23H,5,11-14,17-18H2,1-2H3,(H,31,35)/t20-,23+ | PDB
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| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316341
(US9617226, Example 22 | cis-2-[2-(3-Chlorophenyl)-...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CCC(C)CC2)C1)-c1cccc(Cl)c1 |r,wD:18.19,20.22,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;12.56,-7.25,;12.56,-8.79,;11.22,-9.56,;11.22,-11.1,;9.89,-8.79,;9.89,-7.25,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C30H37ClN4O2/c1-19(2)32-28(36)18-35-29(23-5-4-6-25(31)15-23)33-27-8-7-22(16-26(27)30(35)37)24-13-21(14-24)17-34-11-9-20(3)10-12-34/h4-8,15-16,19-21,24H,9-14,17-18H2,1-3H3,(H,32,36)/t21-,24+ | PDB
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| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316360
(US9617226, Example 41 | cis-2-[2-(3-Chlorophenyl)-...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CC3(C2)CCOCC3)C1)-c1cccc(Cl)c1 |r,wD:18.19,20.22,(3.74,-2.34,;2.97,-3.67,;3.74,-5.01,;1.43,-3.67,;.66,-2.34,;1.43,-1.01,;-.88,-2.34,;-1.65,-1.01,;-3.19,-1.01,;-3.96,.33,;-3.19,1.66,;-3.96,3,;-3.19,4.33,;-1.65,4.33,;-.88,3,;-1.65,1.66,;-.88,.33,;.66,.33,;-.88,5.66,;-1.28,7.15,;.21,7.55,;.98,8.88,;2.52,8.88,;3.61,9.97,;4.7,8.88,;3.61,7.79,;5.47,10.22,;7.01,10.22,;7.78,8.88,;7.01,7.55,;5.47,7.55,;.61,6.06,;-3.96,-2.34,;-3.19,-3.67,;-3.96,-5.01,;-5.5,-5.01,;-6.27,-3.67,;-7.81,-3.67,;-5.5,-2.34,)| Show InChI InChI=1S/C31H37ClN4O3/c1-20(2)33-28(37)17-36-29(23-4-3-5-25(32)14-23)34-27-7-6-22(15-26(27)30(36)38)24-12-21(13-24)16-35-18-31(19-35)8-10-39-11-9-31/h3-7,14-15,20-21,24H,8-13,16-19H2,1-2H3,(H,33,37)/t21-,24+ | PDB
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| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316325
(2-[2-(3-Chlorophenyl)-4-oxo-6-[2-(1-piperidylmethy...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)C1CC1CN1CCCCC1)-c1cccc(Cl)c1 Show InChI InChI=1S/C28H33ClN4O2/c1-18(2)30-26(34)17-33-27(20-7-6-8-22(29)13-20)31-25-10-9-19(14-24(25)28(33)35)23-15-21(23)16-32-11-4-3-5-12-32/h6-10,13-14,18,21,23H,3-5,11-12,15-17H2,1-2H3,(H,30,34) | PDB
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US Patent
| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316347
( cis-2-[2-(3-Chlorophenyl)-4-oxo-6-[3-(1-piperidyl...)Show SMILES CCCNC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CCCCC2)C1)-c1cccc(Cl)c1 |r,wD:18.19,20.22,(2.67,-9.24,;2.67,-7.7,;1.33,-6.93,;1.33,-5.39,;,-4.62,;-1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;12.56,-4.17,;12.56,-2.63,;13.89,-1.86,;15.22,-2.63,;15.22,-4.17,;13.89,-4.94,;8.4,-4.57,;;,1.54,;-1.33,2.31,;-2.67,1.54,;-2.67,,;-4,-.77,;-1.33,-.77,)| Show InChI InChI=1S/C29H35ClN4O2/c1-2-11-31-27(35)19-34-28(22-7-6-8-24(30)16-22)32-26-10-9-21(17-25(26)29(34)36)23-14-20(15-23)18-33-12-4-3-5-13-33/h6-10,16-17,20,23H,2-5,11-15,18-19H2,1H3,(H,31,35)/t20-,23+ | PDB
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| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316323
(US9617226, Example 2b | trans-2-[2-(3-chlorophenyl...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@H]1C[C@H](CN2CCCCC2)C1)-c1cccc(Cl)c1 |r,wU:20.22,wD:18.19,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;8.4,-4.57,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;12.56,-7.25,;12.56,-8.79,;11.22,-9.56,;9.89,-8.79,;9.89,-7.25,;9.49,-2.68,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C29H35ClN4O2/c1-19(2)31-27(35)18-34-28(22-7-6-8-24(30)15-22)32-26-10-9-21(16-25(26)29(34)36)23-13-20(14-23)17-33-11-4-3-5-12-33/h6-10,15-16,19-20,23H,3-5,11-14,17-18H2,1-2H3,(H,31,35)/t20-,23- | PDB
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AbbVie Deutschland GmbH & Co. KG
US Patent
| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316346
(US9617226, Example 27 | cis-2-[2-(3-Chlorophenyl)-...)Show SMILES Clc1cccc(c1)-c1nc2ccc(cc2c(=O)n1CC(=O)NC1CC1)[C@@H]1C[C@H](CN2CCCCC2)C1 |r,wD:25.28,27.31,(-4,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;,1.54,;;-1.33,-.77,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;1.33,-2.31,;,-3.08,;,-4.62,;-1.33,-5.39,;1.33,-5.39,;1.33,-6.93,;2.1,-8.26,;.56,-8.26,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;12.56,-7.25,;12.56,-8.79,;11.22,-9.56,;9.89,-8.79,;9.89,-7.25,;8.4,-4.57,)| Show InChI InChI=1S/C29H33ClN4O2/c30-23-6-4-5-21(15-23)28-32-26-10-7-20(22-13-19(14-22)17-33-11-2-1-3-12-33)16-25(26)29(36)34(28)18-27(35)31-24-8-9-24/h4-7,10,15-16,19,22,24H,1-3,8-9,11-14,17-18H2,(H,31,35)/t19-,22+ | PDB
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AbbVie Deutschland GmbH & Co. KG
US Patent
| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316326
(Cis-2-[2-(3-Chlorophenyl)-6-[3-[(4-cyano-1-piperid...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CCC(CC2)C#N)C1)-c1cccc(Cl)c1 |r,wD:18.19,20.22,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;12.56,-7.25,;12.56,-8.79,;11.22,-9.56,;9.89,-8.79,;9.89,-7.25,;11.22,-11.1,;11.22,-12.64,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C30H34ClN5O2/c1-19(2)33-28(37)18-36-29(23-4-3-5-25(31)14-23)34-27-7-6-22(15-26(27)30(36)38)24-12-21(13-24)17-35-10-8-20(16-32)9-11-35/h3-7,14-15,19-21,24H,8-13,17-18H2,1-2H3,(H,33,37)/t21-,24+ | PDB
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AbbVie Deutschland GmbH & Co. KG
US Patent
| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316348
(US9617226, Example 29 | cis-2-[2-(3-Chlorophenyl)-...)Show SMILES Clc1cccc(c1)-c1nc2ccc(cc2c(=O)n1CC(=O)NCC1CC1)[C@@H]1C[C@H](CN2CCCCC2)C1 |r,wD:26.29,28.32,(-4,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;,1.54,;;-1.33,-.77,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;1.33,-2.31,;,-3.08,;,-4.62,;-1.33,-5.39,;1.33,-5.39,;1.33,-6.93,;2.67,-7.7,;4.21,-7.7,;3.44,-9.03,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;12.56,-4.17,;12.56,-2.63,;13.89,-1.86,;15.22,-2.63,;15.22,-4.17,;13.89,-4.94,;8.4,-4.57,)| Show InChI InChI=1S/C30H35ClN4O2/c31-25-6-4-5-23(15-25)29-33-27-10-9-22(24-13-21(14-24)18-34-11-2-1-3-12-34)16-26(27)30(37)35(29)19-28(36)32-17-20-7-8-20/h4-6,9-10,15-16,20-21,24H,1-3,7-8,11-14,17-19H2,(H,32,36)/t21-,24+ | PDB
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AbbVie Deutschland GmbH & Co. KG
US Patent
| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316351
(US9617226, Example 32 | cis-2-[2-(3-Chlorophenyl)-...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CCC(O)CC2)C1)-c1cccc(Cl)c1 |r,wD:18.19,20.22,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;12.56,-7.25,;12.56,-8.79,;11.22,-9.56,;11.22,-11.1,;9.89,-8.79,;9.89,-7.25,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C29H35ClN4O3/c1-18(2)31-27(36)17-34-28(21-4-3-5-23(30)14-21)32-26-7-6-20(15-25(26)29(34)37)22-12-19(13-22)16-33-10-8-24(35)9-11-33/h3-7,14-15,18-19,22,24,35H,8-13,16-17H2,1-2H3,(H,31,36)/t19-,22+ | PDB
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AbbVie Deutschland GmbH & Co. KG
US Patent
| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316324
(2-[2-(3-Chlorophenyl)-4-oxo-6-[2-[2-(1-piperidyl)e...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)C1CC1CCN1CCCCC1)-c1cccc(Cl)c1 Show InChI InChI=1S/C29H35ClN4O2/c1-19(2)31-27(35)18-34-28(22-7-6-8-23(30)15-22)32-26-10-9-20(17-25(26)29(34)36)24-16-21(24)11-14-33-12-4-3-5-13-33/h6-10,15,17,19,21,24H,3-5,11-14,16,18H2,1-2H3,(H,31,35) | PDB
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AbbVie Deutschland GmbH & Co. KG
US Patent
| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316339
(US9617226, Example 20 | cis-2-[2-(3-Chlorophenyl)-...)Show SMILES CCOC1CCN(C[C@H]2C[C@H](C2)c2ccc3nc(-c4cccc(Cl)c4)n(CC(=O)NC(C)C)c(=O)c3c2)CC1 |r,wD:10.12,8.7,(9.89,-13.41,;9.89,-11.87,;11.22,-11.1,;11.22,-9.56,;12.56,-8.79,;12.56,-7.25,;11.22,-6.48,;11.22,-4.94,;9.89,-4.17,;9.49,-2.68,;8,-3.08,;8.4,-4.57,;6.67,-2.31,;6.67,-.77,;5.33,,;4,-.77,;2.67,,;1.33,-.77,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,;1.33,-2.31,;,-3.08,;,-4.62,;1.33,-5.39,;-1.33,-5.39,;-1.33,-6.93,;,-7.7,;-2.67,-7.7,;2.67,-3.08,;2.67,-4.62,;4,-2.31,;5.33,-3.08,;9.89,-7.25,;9.89,-8.79,)| Show InChI InChI=1S/C31H39ClN4O3/c1-4-39-26-10-12-35(13-11-26)18-21-14-24(15-21)22-8-9-28-27(17-22)31(38)36(19-29(37)33-20(2)3)30(34-28)23-6-5-7-25(32)16-23/h5-9,16-17,20-21,24,26H,4,10-15,18-19H2,1-3H3,(H,33,37)/t21-,24+ | PDB
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AbbVie Deutschland GmbH & Co. KG
US Patent
| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316321
( 2-(2-(3-Chlorophenyl)-4-oxo-6-(3-(piperidin-1-ylm...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)C1=CC(CN2CCCCC2)C1)-c1cccc(Cl)c1 |t:20| Show InChI InChI=1S/C29H33ClN4O2/c1-19(2)31-27(35)18-34-28(22-7-6-8-24(30)15-22)32-26-10-9-21(16-25(26)29(34)36)23-13-20(14-23)17-33-11-4-3-5-12-33/h6-10,13,15-16,19-20H,3-5,11-12,14,17-18H2,1-2H3,(H,31,35) | PDB
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AbbVie Deutschland GmbH & Co. KG
US Patent
| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316336
( cis-2-[2-(3-Chlorophenyl)-6-[3-(dimethylaminometh...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN(C)C)C1)-c1cccc(Cl)c1 |r,wD:18.19,20.22,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;12.56,-7.25,;9.89,-7.25,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C26H31ClN4O2/c1-16(2)28-24(32)15-31-25(19-6-5-7-21(27)12-19)29-23-9-8-18(13-22(23)26(31)33)20-10-17(11-20)14-30(3)4/h5-9,12-13,16-17,20H,10-11,14-15H2,1-4H3,(H,28,32)/t17-,20+ | PDB
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AbbVie Deutschland GmbH & Co. KG
US Patent
| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316343
(US9617226, Example 24 | cis-2-[2-(3-Chlorophenyl)-...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CC[C@H](C)C2)C1)-c1cccc(Cl)c1 |wU:25.27,wD:18.19,20.22,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;9.98,-7.38,;10.45,-8.85,;11.99,-8.85,;12.9,-10.09,;12.47,-7.38,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C29H35ClN4O2/c1-18(2)31-27(35)17-34-28(22-5-4-6-24(30)13-22)32-26-8-7-21(14-25(26)29(34)36)23-11-20(12-23)16-33-10-9-19(3)15-33/h4-8,13-14,18-20,23H,9-12,15-17H2,1-3H3,(H,31,35)/t19-,20-,23+/m0/s1 | PDB
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US Patent
| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316362
( cis-2-[2-(3-Chlorophenyl)-6-[3-[(2,6-dimethylmorp...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CC(C)OC(C)C2)C1)-c1cccc(Cl)c1 |r,wD:18.19,20.22,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;9.89,-7.25,;9.89,-8.79,;8.55,-9.56,;11.22,-9.56,;12.56,-8.79,;13.89,-9.56,;12.56,-7.25,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C30H37ClN4O3/c1-18(2)32-28(36)17-35-29(23-6-5-7-25(31)12-23)33-27-9-8-22(13-26(27)30(35)37)24-10-21(11-24)16-34-14-19(3)38-20(4)15-34/h5-9,12-13,18-21,24H,10-11,14-17H2,1-4H3,(H,32,36)/t19?,20?,21-,24+ | PDB
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US Patent
| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316354
( cis-2-[2-(3-Chlorophenyl)-6-[3-[(3-methoxyazetidi...)Show SMILES COC1CN(C[C@H]2C[C@H](C2)c2ccc3nc(-c4cccc(Cl)c4)n(CC(=O)NC(C)C)c(=O)c3c2)C1 |r,wD:8.10,6.5,(12.56,-10.97,;11.22,-10.2,;11.22,-8.66,;12.31,-7.57,;11.22,-6.48,;11.22,-4.94,;9.89,-4.17,;9.49,-2.68,;8,-3.08,;8.4,-4.57,;6.67,-2.31,;6.67,-.77,;5.33,,;4,-.77,;2.67,,;1.33,-.77,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,;1.33,-2.31,;,-3.08,;,-4.62,;1.33,-5.39,;-1.33,-5.39,;-1.33,-6.93,;,-7.7,;-2.67,-7.7,;2.67,-3.08,;2.67,-4.62,;4,-2.31,;5.33,-3.08,;10.13,-7.57,)| Show InChI InChI=1S/C28H33ClN4O3/c1-17(2)30-26(34)16-33-27(20-5-4-6-22(29)11-20)31-25-8-7-19(12-24(25)28(33)35)21-9-18(10-21)13-32-14-23(15-32)36-3/h4-8,11-12,17-18,21,23H,9-10,13-16H2,1-3H3,(H,30,34)/t18-,21+ | PDB
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| PC cid
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UniChem
| US Patent
| 55 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AbbVie Deutschland GmbH & Co. KG
US Patent
| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316334
(US9617226, Example 15 | cis-2-[2-(3-Chlorophenyl)-...)Show SMILES CCN(CC)C[C@H]1C[C@H](C1)c1ccc2nc(-c3cccc(Cl)c3)n(CC(=O)NC(C)C)c(=O)c2c1 |r,wD:8.10,6.5,(15.22,-4.17,;13.89,-4.94,;12.56,-4.17,;12.56,-2.63,;13.89,-1.86,;11.22,-4.94,;9.89,-4.17,;9.49,-2.68,;8,-3.08,;8.4,-4.57,;6.67,-2.31,;6.67,-.77,;5.33,,;4,-.77,;2.67,,;1.33,-.77,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,;1.33,-2.31,;,-3.08,;,-4.62,;1.33,-5.39,;-1.33,-5.39,;-1.33,-6.93,;,-7.7,;-2.67,-7.7,;2.67,-3.08,;2.67,-4.62,;4,-2.31,;5.33,-3.08,)| Show InChI InChI=1S/C28H35ClN4O2/c1-5-32(6-2)16-19-12-22(13-19)20-10-11-25-24(15-20)28(35)33(17-26(34)30-18(3)4)27(31-25)21-8-7-9-23(29)14-21/h7-11,14-15,18-19,22H,5-6,12-13,16-17H2,1-4H3,(H,30,34)/t19-,22+ | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 55 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AbbVie Deutschland GmbH & Co. KG
US Patent
| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM316328
(US9617226, Example 11 | US9617226, Example 9 | cis...)Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CCCC2)C1)-c1cccc(Cl)c1 |r,wD:18.19,20.22,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;12.47,-7.38,;11.99,-8.85,;10.45,-8.85,;9.98,-7.38,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)| Show InChI InChI=1S/C28H33ClN4O2/c1-18(2)30-26(34)17-33-27(21-6-5-7-23(29)14-21)31-25-9-8-20(15-24(25)28(33)35)22-12-19(13-22)16-32-10-3-4-11-32/h5-9,14-15,18-19,22H,3-4,10-13,16-17H2,1-2H3,(H,30,34)/t19-,22+ | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 55 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AbbVie Deutschland GmbH & Co. KG
US Patent
| Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub... |
US Patent US9617226 (2017)
BindingDB Entry DOI: 10.7270/Q2639RTS |
More data for this
Ligand-Target Pair | |
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