Found 194 hits with Last Name = 'miller' and Initial = 'mj' 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 |
|---|
Muscarinic acetylcholine receptor M4
(RAT) | BDBM50015720
((hyoscine)3-Hydroxy-2-phenyl-propionic acid 9-meth...)Show SMILES CN1C2CC(CC1C1OC21)OC(=O)C(CO)c1ccccc1 |TLB:8:9:1:3.5.4,8:7:1:3.5.4,0:1:9.7:3.5.4,THB:10:4:9.7:1| Show InChI InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3 | PDB
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| 0.140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Case Western Reserve University
Curated by PDSP Ki Database
| |
Pharmacol Toxicol 83: 200-7 (1998)
Article DOI: 10.1111/j.1600-0773.1998.tb01469.x
BindingDB Entry DOI: 10.7270/Q21N7ZPP |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM50202918
((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 | PDB
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| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Muscarinic acetylcholine receptor
(PORCINE) | BDBM50015720
((hyoscine)3-Hydroxy-2-phenyl-propionic acid 9-meth...)Show SMILES CN1C2CC(CC1C1OC21)OC(=O)C(CO)c1ccccc1 |TLB:8:9:1:3.5.4,8:7:1:3.5.4,0:1:9.7:3.5.4,THB:10:4:9.7:1| Show InChI InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3 | PDB
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| 0.210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Case Western Reserve University
Curated by PDSP Ki Database
| |
Pharmacol Toxicol 83: 200-7 (1998)
Article DOI: 10.1111/j.1600-0773.1998.tb01469.x
BindingDB Entry DOI: 10.7270/Q21N7ZPP |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM50202900
((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 | PDB
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| 0.270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
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| 0.380 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Muscarinic acetylcholine receptor M4
(bovine) | BDBM50015720
((hyoscine)3-Hydroxy-2-phenyl-propionic acid 9-meth...)Show SMILES CN1C2CC(CC1C1OC21)OC(=O)C(CO)c1ccccc1 |TLB:8:9:1:3.5.4,8:7:1:3.5.4,0:1:9.7:3.5.4,THB:10:4:9.7:1| Show InChI InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3 | PDB
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| 0.380 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Case Western Reserve University
Curated by PDSP Ki Database
| |
Pharmacol Toxicol 83: 200-7 (1998)
Article DOI: 10.1111/j.1600-0773.1998.tb01469.x
BindingDB Entry DOI: 10.7270/Q21N7ZPP |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M4
(RAT) | BDBM82423
(CAS_132947 | NSC_132947 | TRIPITRAMINE)Show SMILES CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc12 Show InChI InChI=1S/C64H77N13O6/c1-72(41-20-8-5-17-35-65-44-56(78)75-53-32-14-11-26-47(53)62(81)69-50-29-23-36-66-59(50)75)39-18-6-3-4-7-19-40-73(2)42-21-9-10-22-43-74(45-57(79)76-54-33-15-12-27-48(54)63(82)70-51-30-24-37-67-60(51)76)46-58(80)77-55-34-16-13-28-49(55)64(83)71-52-31-25-38-68-61(52)77/h11-16,23-34,36-38,65H,3-10,17-22,35,39-46H2,1-2H3,(H,69,81)(H,70,82)(H,71,83) | PDB
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| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Case Western Reserve University
Curated by PDSP Ki Database
| |
Pharmacol Toxicol 83: 200-7 (1998)
Article DOI: 10.1111/j.1600-0773.1998.tb01469.x
BindingDB Entry DOI: 10.7270/Q21N7ZPP |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM50202902
((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 | PDB
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| 0.410 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
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| 0.460 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
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| 0.510 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Muscarinic acetylcholine receptor M4
(Homo sapiens (Human)) | BDBM50176065
(4-DAMP | 4-Diphenylacetoxy-1,1-dimethyl-piperidini...)Show InChI InChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1 | PDB
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| 0.580 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Case Western Reserve University
Curated by PDSP Ki Database
| |
Pharmacol Toxicol 83: 200-7 (1998)
Article DOI: 10.1111/j.1600-0773.1998.tb01469.x
BindingDB Entry DOI: 10.7270/Q21N7ZPP |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM50202860
(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 | PDB
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| 0.660 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
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| 0.660 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
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| 0.820 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
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| 0.930 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Muscarinic acetylcholine receptor
(PORCINE) | BDBM82423
(CAS_132947 | NSC_132947 | TRIPITRAMINE)Show SMILES CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc12 Show InChI InChI=1S/C64H77N13O6/c1-72(41-20-8-5-17-35-65-44-56(78)75-53-32-14-11-26-47(53)62(81)69-50-29-23-36-66-59(50)75)39-18-6-3-4-7-19-40-73(2)42-21-9-10-22-43-74(45-57(79)76-54-33-15-12-27-48(54)63(82)70-51-30-24-37-67-60(51)76)46-58(80)77-55-34-16-13-28-49(55)64(83)71-52-31-25-38-68-61(52)77/h11-16,23-34,36-38,65H,3-10,17-22,35,39-46H2,1-2H3,(H,69,81)(H,70,82)(H,71,83) | PDB
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| 0.970 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Case Western Reserve University
Curated by PDSP Ki Database
| |
Pharmacol Toxicol 83: 200-7 (1998)
Article DOI: 10.1111/j.1600-0773.1998.tb01469.x
BindingDB Entry DOI: 10.7270/Q21N7ZPP |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M4
(RAT) | BDBM50064176
(CHEMBL27673 | CHEMBL500996 | METHOCTRAMINE | N,N''...)Show SMILES COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC Show InChI InChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3 | PDB
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| 1.02 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Case Western Reserve University
Curated by PDSP Ki Database
| |
Pharmacol Toxicol 83: 200-7 (1998)
Article DOI: 10.1111/j.1600-0773.1998.tb01469.x
BindingDB Entry DOI: 10.7270/Q21N7ZPP |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM50202864
(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 | PDB
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| 1.13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| 1.13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
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| 1.17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| 1.17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
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| 1.19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| 1.27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Muscarinic acetylcholine receptor M4
(bovine) | BDBM50176065
(4-DAMP | 4-Diphenylacetoxy-1,1-dimethyl-piperidini...)Show InChI InChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1 | PDB
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| 1.31 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Case Western Reserve University
Curated by PDSP Ki Database
| |
Pharmacol Toxicol 83: 200-7 (1998)
Article DOI: 10.1111/j.1600-0773.1998.tb01469.x
BindingDB Entry DOI: 10.7270/Q21N7ZPP |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM50202852
((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 | PDB
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| 1.45 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| 1.49 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Muscarinic acetylcholine receptor M4
(Homo sapiens (Human)) | BDBM50176065
(4-DAMP | 4-Diphenylacetoxy-1,1-dimethyl-piperidini...)Show InChI InChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1 | PDB
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| 1.69 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Case Western Reserve University
Curated by PDSP Ki Database
| |
Pharmacol Toxicol 83: 200-7 (1998)
Article DOI: 10.1111/j.1600-0773.1998.tb01469.x
BindingDB Entry DOI: 10.7270/Q21N7ZPP |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM50202922
((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 | PDB
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| 1.89 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
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| 1.95 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Muscarinic acetylcholine receptor
(PORCINE) | BDBM50176065
(4-DAMP | 4-Diphenylacetoxy-1,1-dimethyl-piperidini...)Show InChI InChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1 | PDB
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| 2.04 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Case Western Reserve University
Curated by PDSP Ki Database
| |
Pharmacol Toxicol 83: 200-7 (1998)
Article DOI: 10.1111/j.1600-0773.1998.tb01469.x
BindingDB Entry DOI: 10.7270/Q21N7ZPP |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M4
(bovine) | BDBM82423
(CAS_132947 | NSC_132947 | TRIPITRAMINE)Show SMILES CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc12 Show InChI InChI=1S/C64H77N13O6/c1-72(41-20-8-5-17-35-65-44-56(78)75-53-32-14-11-26-47(53)62(81)69-50-29-23-36-66-59(50)75)39-18-6-3-4-7-19-40-73(2)42-21-9-10-22-43-74(45-57(79)76-54-33-15-12-27-48(54)63(82)70-51-30-24-37-67-60(51)76)46-58(80)77-55-34-16-13-28-49(55)64(83)71-52-31-25-38-68-61(52)77/h11-16,23-34,36-38,65H,3-10,17-22,35,39-46H2,1-2H3,(H,69,81)(H,70,82)(H,71,83) | PDB
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| 2.39 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Case Western Reserve University
Curated by PDSP Ki Database
| |
Pharmacol Toxicol 83: 200-7 (1998)
Article DOI: 10.1111/j.1600-0773.1998.tb01469.x
BindingDB Entry DOI: 10.7270/Q21N7ZPP |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM50202849
(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 | PDB
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| 3.39 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
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| 3.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
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| 3.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Muscarinic acetylcholine receptor M4
(Homo sapiens (Human)) | BDBM81799
(CAS_98299-40-2 | HHSiD | NSC_3602 | hexahydrosilad...)Show InChI InChI=1S/C20H33NOSi/c22-23(19-11-4-1-5-12-19,20-13-6-2-7-14-20)18-10-17-21-15-8-3-9-16-21/h1,4-5,11-12,20,22H,2-3,6-10,13-18H2 | PDB
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| 4.16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Case Western Reserve University
Curated by PDSP Ki Database
| |
Pharmacol Toxicol 83: 200-7 (1998)
Article DOI: 10.1111/j.1600-0773.1998.tb01469.x
BindingDB Entry DOI: 10.7270/Q21N7ZPP |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM50202909
((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 | PDB
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| 4.45 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
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| 5.12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| 5.58 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
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| 5.84 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Muscarinic acetylcholine receptor M4
(bovine) | BDBM82376
(CAS_80880-90-6 | NSC_5387 | TELENZEPINE)Show SMILES CN1CCN(CC(=O)N2c3c(C)scc3C(=O)Nc3ccccc23)CC1 Show InChI InChI=1S/C19H22N4O2S/c1-13-18-14(12-26-13)19(25)20-15-5-3-4-6-16(15)23(18)17(24)11-22-9-7-21(2)8-10-22/h3-6,12H,7-11H2,1-2H3,(H,20,25) | PDB
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| 5.88 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Case Western Reserve University
Curated by PDSP Ki Database
| |
Pharmacol Toxicol 83: 200-7 (1998)
Article DOI: 10.1111/j.1600-0773.1998.tb01469.x
BindingDB Entry DOI: 10.7270/Q21N7ZPP |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM50202862
(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 | PDB
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| >6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Muscarinic acetylcholine receptor M4
(RAT) | BDBM50071173
((3R,4R,4aS,8aR)-4-[(E)-2-((2S,6S)-1,6-Dimethyl-pip...)Show SMILES C[C@H]1OC(=O)C2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@@H]3CCC[C@H](C)N3C)C12 Show InChI InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15+,16+,17-,18-,19+,20?,21?/m0/s1 | PDB
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| 6.02 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Case Western Reserve University
Curated by PDSP Ki Database
| |
Pharmacol Toxicol 83: 200-7 (1998)
Article DOI: 10.1111/j.1600-0773.1998.tb01469.x
BindingDB Entry DOI: 10.7270/Q21N7ZPP |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM50202914
(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 | PDB
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| 6.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
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| 7.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| 8.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
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| 9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
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| 9.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
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| 10.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Muscarinic acetylcholine receptor
(PORCINE) | BDBM50071173
((3R,4R,4aS,8aR)-4-[(E)-2-((2S,6S)-1,6-Dimethyl-pip...)Show SMILES C[C@H]1OC(=O)C2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@@H]3CCC[C@H](C)N3C)C12 Show InChI InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15+,16+,17-,18-,19+,20?,21?/m0/s1 | PDB
Reactome pathway
UniProtKB/TrEMBL
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| 10.7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Case Western Reserve University
Curated by PDSP Ki Database
| |
Pharmacol Toxicol 83: 200-7 (1998)
Article DOI: 10.1111/j.1600-0773.1998.tb01469.x
BindingDB Entry DOI: 10.7270/Q21N7ZPP |
More data for this
Ligand-Target Pair | |
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