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PubMed code 23033965

Compile data set for download or QSAR
Found 37 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM50007674
PNG
((+)-erythro 4-[2-(4-Benzyl-piperidin-1-yl)-1-hydro...)
Show SMILES C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3/t16-,21-/m0/s1
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 29n/an/an/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM50398926
PNG
(CHEMBL2178786)
Show SMILES COc1ccc2CN(CCCCCCCCNC34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:35,TLB:26:24:28:19.18.20,26:19:28:24.27.23,THB:16:17:23:19.26.20,18:17:23:19.26.20,18:19:17.27.28:23,25:24:28:19.18.20|
Show InChI InChI=1S/C36H54N2O3/c1-33-19-26-20-34(2,23-33)25-35(21-26,24-33)37-15-8-6-4-5-7-9-16-38-17-14-36-13-12-28(39)18-30(36)41-32-29(40-3)11-10-27(22-38)31(32)36/h10-13,26,28,30,37,39H,4-9,14-25H2,1-3H3/t26?,28-,30-,33?,34?,35?,36-/m0/s1
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 2.90E+3n/an/an/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM50398918
PNG
(CHEMBL2178778)
Show SMILES COc1ccc2CN(CCCNCCCNC34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:34,TLB:27:16:25:22.20.19,21:20:17:25.26.23,24:23:17.16.27:19,THB:26:16:25.23.22:19,26:23:17.16.27:19,27:20:25:17.16.26,22:23:17:27.20.19,22:20:17:25.26.23,21:20:25:17.16.26,24:23:17:27.20.19|
Show InChI InChI=1S/C34H51N3O3/c1-31-17-24-18-32(2,21-31)23-33(19-24,22-31)36-13-4-11-35-12-5-14-37-15-10-34-9-8-26(38)16-28(34)40-30-27(39-3)7-6-25(20-37)29(30)34/h6-9,24,26,28,35-36,38H,4-5,10-23H2,1-3H3/t24?,26-,28-,31?,32?,33?,34-/m0/s1
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 3.32E+3n/an/an/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM50398928
PNG
(CHEMBL2178784)
Show SMILES COc1ccc2CN(CCCCCCNC34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:33,TLB:24:22:26:17.16.18,24:17:26:22.25.21,THB:23:22:26:17.16.18,14:15:21:17.24.18,16:15:21:17.24.18,16:17:15.25.26:21|
Show InChI InChI=1S/C34H50N2O3/c1-31-17-24-18-32(2,21-31)23-33(19-24,22-31)35-13-6-4-5-7-14-36-15-12-34-11-10-26(37)16-28(34)39-30-27(38-3)9-8-25(20-36)29(30)34/h8-11,24,26,28,35,37H,4-7,12-23H2,1-3H3/t24?,26-,28-,31?,32?,33?,34-/m0/s1
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 4.60E+3n/an/an/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM50398924
PNG
(CHEMBL2178788)
Show SMILES COc1ccc2CN(CCCCCCN(C)C34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:34,TLB:25:23:27:18.17.19,25:18:27:23.26.22,THB:24:23:27:18.17.19,17:16:22:18.25.19,17:18:16.26.27:22,14:16:22:18.25.19|
Show InChI InChI=1S/C35H52N2O3/c1-32-18-25-19-33(2,22-32)24-34(20-25,23-32)36(3)14-7-5-6-8-15-37-16-13-35-12-11-27(38)17-29(35)40-31-28(39-4)10-9-26(21-37)30(31)35/h9-12,25,27,29,38H,5-8,13-24H2,1-4H3/t25?,27-,29-,32?,33?,34?,35-/m0/s1
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 5.25E+3n/an/an/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM50398915
PNG
(CHEMBL2178781)
Show SMILES COc1ccc2CN(CCCCCC(=O)NC34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:34,TLB:27:16:19.20.22:25,24:23:17:19.27.20,21:20:17.16.26:25,THB:27:20:17.16.26:25,24:23:19:17.16.27,26:16:19:22.23.25,26:23:19:17.16.27,22:20:17:26.23.25,22:23:17:19.27.20,15:16:19:22.23.25,15:16:19.20.22:25,21:20:17:26.23.25|
Show InChI InChI=1S/C34H48N2O4/c1-31-16-23-17-32(2,20-31)22-33(18-23,21-31)35-28(38)7-5-4-6-13-36-14-12-34-11-10-25(37)15-27(34)40-30-26(39-3)9-8-24(19-36)29(30)34/h8-11,23,25,27,37H,4-7,12-22H2,1-3H3,(H,35,38)/t23?,25-,27-,31?,32?,33?,34-/m0/s1
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 9.76E+3n/an/an/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM50398927
PNG
(CHEMBL2178785)
Show SMILES COc1ccc2CN(CCCCCCCNC34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:34,TLB:15:16:22:18.25.19,25:23:27:18.17.19,25:18:27:23.26.22,THB:24:23:27:18.17.19,17:16:22:18.25.19,17:18:16.26.27:22|
Show InChI InChI=1S/C35H52N2O3/c1-32-18-25-19-33(2,22-32)24-34(20-25,23-32)36-14-7-5-4-6-8-15-37-16-13-35-12-11-27(38)17-29(35)40-31-28(39-3)10-9-26(21-37)30(31)35/h9-12,25,27,29,36,38H,4-8,13-24H2,1-3H3/t25?,27-,29-,32?,33?,34?,35-/m0/s1
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 1.10E+4n/an/an/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM50398929
PNG
(CHEMBL2178783)
Show SMILES COc1ccc2CN(CCCCCNC34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:32,TLB:13:14:20:16.23.17,23:21:25:16.15.17,23:16:25:21.24.20,THB:15:14:20:16.23.17,15:16:14.24.25:20,22:21:25:16.15.17|
Show InChI InChI=1S/C33H48N2O3/c1-30-16-23-17-31(2,20-30)22-32(18-23,21-30)34-12-5-4-6-13-35-14-11-33-10-9-25(36)15-27(33)38-29-26(37-3)8-7-24(19-35)28(29)33/h7-10,23,25,27,34,36H,4-6,11-22H2,1-3H3/t23?,25-,27-,30?,31?,32?,33-/m0/s1
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 4.09E+4n/an/an/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM50398930
PNG
(CHEMBL2178782)
Show SMILES COc1ccc2CN(CCCCNC34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:31,TLB:22:20:24:15.14.16,22:15:24:20.23.19,THB:21:20:24:15.14.16,14:13:19:15.22.16,14:15:13.23.24:19,12:13:19:15.22.16|
Show InChI InChI=1S/C32H46N2O3/c1-29-15-22-16-30(2,19-29)21-31(17-22,20-29)33-11-4-5-12-34-13-10-32-9-8-24(35)14-26(32)37-28-25(36-3)7-6-23(18-34)27(28)32/h6-9,22,24,26,33,35H,4-5,10-21H2,1-3H3/t22?,24-,26-,29?,30?,31?,32-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM50398925
PNG
(CHEMBL2178787)
Show SMILES COc1ccc2CN(CCCCCCCCCNC34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:36,TLB:27:25:29:20.19.21,27:20:29:25.28.24,17:18:24:20.27.21,THB:19:18:24:20.27.21,19:20:18.28.29:24,26:25:29:20.19.21|
Show InChI InChI=1S/C37H56N2O3/c1-34-20-27-21-35(2,24-34)26-36(22-27,25-34)38-16-9-7-5-4-6-8-10-17-39-18-15-37-14-13-29(40)19-31(37)42-33-30(41-3)12-11-28(23-39)32(33)37/h11-14,27,29,31,38,40H,4-10,15-26H2,1-3H3/t27?,29-,31-,34?,35?,36?,37-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM50398923
PNG
(CHEMBL2178789)
Show SMILES COc1ccc2CN(CCCCCCCN(C)C34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:35,TLB:22:21:18.17.27:26,28:17:23.21.20:26,THB:27:17:20:23.24.26,27:24:28.18.17:20,23:21:18:27.24.26,23:24:18:28.21.20,22:21:18:27.24.26,28:21:18.17.27:26|
Show InChI InChI=1S/C36H54N2O3/c1-33-19-26-20-34(2,23-33)25-35(21-26,24-33)37(3)15-8-6-5-7-9-16-38-17-14-36-13-12-28(39)18-30(36)41-32-29(40-4)11-10-27(22-38)31(32)36/h10-13,26,28,30,39H,5-9,14-25H2,1-4H3/t26?,28-,30-,33?,34?,35?,36-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM50398922
PNG
(CHEMBL2178790)
Show SMILES COc1ccc2CN(CCCCCCCCN(C)C34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:36,TLB:29:18:21.22.24:27,23:22:19.18.28:27,26:25:19:21.29.22,THB:29:22:19.18.28:27,28:18:21:24.25.27,28:25:21:19.18.29,24:22:19:28.25.27,24:25:19:21.29.22,16:18:21:24.25.27,16:18:21.22.24:27|
Show InChI InChI=1S/C37H56N2O3/c1-34-20-27-21-35(2,24-34)26-36(22-27,25-34)38(3)16-9-7-5-6-8-10-17-39-18-15-37-14-13-29(40)19-31(37)42-33-30(41-4)12-11-28(23-39)32(33)37/h11-14,27,29,31,40H,5-10,15-26H2,1-4H3/t27?,29-,31-,34?,35?,36?,37-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM50398916
PNG
(CHEMBL2178780)
Show SMILES COc1ccc2CN(CCCCC(=O)NC34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:33,TLB:26:15:24:21.19.18,20:19:16:24.25.22,23:22:16.15.26:18,THB:25:15:24.22.21:18,25:22:16.15.26:18,26:19:24:16.15.25,21:22:16:26.19.18,21:19:16:24.25.22,20:19:24:16.15.25,23:22:16:26.19.18|
Show InChI InChI=1S/C33H46N2O4/c1-30-15-22-16-31(2,19-30)21-32(17-22,20-30)34-27(37)6-4-5-12-35-13-11-33-10-9-24(36)14-26(33)39-29-25(38-3)8-7-23(18-35)28(29)33/h7-10,22,24,26,36H,4-6,11-21H2,1-3H3,(H,34,37)/t22?,24-,26-,30?,31?,32?,33-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM50398921
PNG
(CHEMBL2178791)
Show SMILES COc1ccc2CN(CCOCCOCCNC34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:35,TLB:28:17:26:23.21.20,25:24:18.17.28:20,22:21:18:26.27.24,THB:23:24:18:28.21.20,23:21:18:26.27.24,28:21:26:18.17.27,25:24:18:28.21.20,22:21:26:18.17.27,27:17:26.24.23:20,27:24:18.17.28:20|
Show InChI InChI=1S/C34H50N2O5/c1-31-17-24-18-32(2,21-31)23-33(19-24,22-31)35-9-12-39-14-15-40-13-11-36-10-8-34-7-6-26(37)16-28(34)41-30-27(38-3)5-4-25(20-36)29(30)34/h4-7,24,26,28,35,37H,8-23H2,1-3H3/t24?,26-,28-,31?,32?,33?,34-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12|
Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM50062599
PNG
(3,5-Dimethyl-adamantan-1-ylamine | CHEMBL807 | EN3...)
Show SMILES CC12CC3CC(C)(C1)CC(N)(C3)C2 |TLB:7:1:4.5.8:11,10:9:4:2.7.1,0:1:4:8.9.11,THB:7:5:11:2.1.12,12:1:4:8.9.11,12:9:4:2.7.1,6:5:11:2.1.12|
Show InChI InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
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>1.00E+5n/an/an/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM50030386
PNG
((1S)-1-methyl-16-azatetracyclo[7.6.1.0^{2,7}.0^{10...)
Show SMILES C[C@]12N[C@H](Cc3ccccc13)c1ccccc21
Show InChI InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16+/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM50398920
PNG
(CHEMBL2178776)
Show SMILES COc1ccc2CN(CCOCCNC34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:32,TLB:19:18:15:23.24.21,22:21:15.14.25:17,25:14:23:20.18.17,THB:19:18:23:15.14.24,22:21:15:25.18.17,24:14:23.21.20:17,24:21:15.14.25:17,20:21:15:25.18.17,20:18:15:23.24.21,25:18:23:15.14.24|
Show InChI InChI=1S/C32H46N2O4/c1-29-15-22-16-30(2,19-29)21-31(17-22,20-29)33-9-12-37-13-11-34-10-8-32-7-6-24(35)14-26(32)38-28-25(36-3)5-4-23(18-34)27(28)32/h4-7,22,24,26,33,35H,8-21H2,1-3H3/t22?,24-,26-,29?,30?,31?,32-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM50398917
PNG
(CHEMBL2178779)
Show SMILES COc1ccc2CN(CCCC(=O)NC34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:32,TLB:19:18:15:23.24.21,22:21:15.14.25:17,13:14:23:20.18.17,13:14:23.21.20:17,25:14:23:20.18.17,THB:19:18:23:15.14.24,20:21:15:25.18.17,20:18:15:23.24.21,24:14:23.21.20:17,24:21:15.14.25:17,22:21:15:25.18.17,25:18:23:15.14.24|
Show InChI InChI=1S/C32H44N2O4/c1-29-14-21-15-30(2,18-29)20-31(16-21,19-29)33-26(36)5-4-11-34-12-10-32-9-8-23(35)13-25(32)38-28-24(37-3)7-6-22(17-34)27(28)32/h6-9,21,23,25,35H,4-5,10-20H2,1-3H3,(H,33,36)/t21?,23-,25-,29?,30?,31?,32-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM50398919
PNG
(CHEMBL2178777)
Show SMILES COc1ccc2CN(CCSCCNC34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:32,TLB:19:18:15:23.24.21,22:21:15.14.25:17,25:14:23:20.18.17,THB:19:18:23:15.14.24,22:21:15:25.18.17,24:14:23.21.20:17,24:21:15.14.25:17,20:21:15:25.18.17,20:18:15:23.24.21,25:18:23:15.14.24|
Show InChI InChI=1S/C32H46N2O3S/c1-29-15-22-16-30(2,19-29)21-31(17-22,20-29)33-9-12-38-13-11-34-10-8-32-7-6-24(35)14-26(32)37-28-25(36-3)5-4-23(18-34)27(28)32/h4-7,22,24,26,33,35H,8-21H2,1-3H3/t22?,24-,26-,29?,30?,31?,32-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50398922
PNG
(CHEMBL2178790)
Show SMILES COc1ccc2CN(CCCCCCCCN(C)C34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:36,TLB:29:18:21.22.24:27,23:22:19.18.28:27,26:25:19:21.29.22,THB:29:22:19.18.28:27,28:18:21:24.25.27,28:25:21:19.18.29,24:22:19:28.25.27,24:25:19:21.29.22,16:18:21:24.25.27,16:18:21.22.24:27|
Show InChI InChI=1S/C37H56N2O3/c1-34-20-27-21-35(2,24-34)26-36(22-27,25-34)38(3)16-9-7-5-6-8-10-17-39-18-15-37-14-13-29(40)19-31(37)42-33-30(41-4)12-11-28(23-39)32(33)37/h11-14,27,29,31,40H,5-10,15-26H2,1-4H3/t27?,29-,31-,34?,35?,36?,37-/m0/s1
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n/an/a 0.520n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50398924
PNG
(CHEMBL2178788)
Show SMILES COc1ccc2CN(CCCCCCN(C)C34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:34,TLB:25:23:27:18.17.19,25:18:27:23.26.22,THB:24:23:27:18.17.19,17:16:22:18.25.19,17:18:16.26.27:22,14:16:22:18.25.19|
Show InChI InChI=1S/C35H52N2O3/c1-32-18-25-19-33(2,22-32)24-34(20-25,23-32)36(3)14-7-5-6-8-15-37-16-13-35-12-11-27(38)17-29(35)40-31-28(39-4)10-9-26(21-37)30(31)35/h9-12,25,27,29,38H,5-8,13-24H2,1-4H3/t25?,27-,29-,32?,33?,34?,35-/m0/s1
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n/an/a 1.03n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50398928
PNG
(CHEMBL2178784)
Show SMILES COc1ccc2CN(CCCCCCNC34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:33,TLB:24:22:26:17.16.18,24:17:26:22.25.21,THB:23:22:26:17.16.18,14:15:21:17.24.18,16:15:21:17.24.18,16:17:15.25.26:21|
Show InChI InChI=1S/C34H50N2O3/c1-31-17-24-18-32(2,21-31)23-33(19-24,22-31)35-13-6-4-5-7-14-36-15-12-34-11-10-26(37)16-28(34)39-30-27(38-3)9-8-25(20-36)29(30)34/h8-11,24,26,28,35,37H,4-7,12-23H2,1-3H3/t24?,26-,28-,31?,32?,33?,34-/m0/s1
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n/an/a 1.16n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50398923
PNG
(CHEMBL2178789)
Show SMILES COc1ccc2CN(CCCCCCCN(C)C34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:35,TLB:22:21:18.17.27:26,28:17:23.21.20:26,THB:27:17:20:23.24.26,27:24:28.18.17:20,23:21:18:27.24.26,23:24:18:28.21.20,22:21:18:27.24.26,28:21:18.17.27:26|
Show InChI InChI=1S/C36H54N2O3/c1-33-19-26-20-34(2,23-33)25-35(21-26,24-33)37(3)15-8-6-5-7-9-16-38-17-14-36-13-12-28(39)18-30(36)41-32-29(40-4)11-10-27(22-38)31(32)36/h10-13,26,28,30,39H,5-9,14-25H2,1-4H3/t26?,28-,30-,33?,34?,35?,36-/m0/s1
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n/an/a 1.33n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50398927
PNG
(CHEMBL2178785)
Show SMILES COc1ccc2CN(CCCCCCCNC34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:34,TLB:15:16:22:18.25.19,25:23:27:18.17.19,25:18:27:23.26.22,THB:24:23:27:18.17.19,17:16:22:18.25.19,17:18:16.26.27:22|
Show InChI InChI=1S/C35H52N2O3/c1-32-18-25-19-33(2,22-32)24-34(20-25,23-32)36-14-7-5-4-6-8-15-37-16-13-35-12-11-27(38)17-29(35)40-31-28(39-3)10-9-26(21-37)30(31)35/h9-12,25,27,29,36,38H,4-8,13-24H2,1-3H3/t25?,27-,29-,32?,33?,34?,35-/m0/s1
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n/an/a 1.79n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50398925
PNG
(CHEMBL2178787)
Show SMILES COc1ccc2CN(CCCCCCCCCNC34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:36,TLB:27:25:29:20.19.21,27:20:29:25.28.24,17:18:24:20.27.21,THB:19:18:24:20.27.21,19:20:18.28.29:24,26:25:29:20.19.21|
Show InChI InChI=1S/C37H56N2O3/c1-34-20-27-21-35(2,24-34)26-36(22-27,25-34)38-16-9-7-5-4-6-8-10-17-39-18-15-37-14-13-29(40)19-31(37)42-33-30(41-3)12-11-28(23-39)32(33)37/h11-14,27,29,31,38,40H,4-10,15-26H2,1-3H3/t27?,29-,31-,34?,35?,36?,37-/m0/s1
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n/an/a 2.32n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50398929
PNG
(CHEMBL2178783)
Show SMILES COc1ccc2CN(CCCCCNC34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:32,TLB:13:14:20:16.23.17,23:21:25:16.15.17,23:16:25:21.24.20,THB:15:14:20:16.23.17,15:16:14.24.25:20,22:21:25:16.15.17|
Show InChI InChI=1S/C33H48N2O3/c1-30-16-23-17-31(2,20-30)22-32(18-23,21-30)34-12-5-4-6-13-35-14-11-33-10-9-25(36)15-27(33)38-29-26(37-3)8-7-24(19-35)28(29)33/h7-10,23,25,27,34,36H,4-6,11-22H2,1-3H3/t23?,25-,27-,30?,31?,32?,33-/m0/s1
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n/an/a 4.31n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50398926
PNG
(CHEMBL2178786)
Show SMILES COc1ccc2CN(CCCCCCCCNC34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:35,TLB:26:24:28:19.18.20,26:19:28:24.27.23,THB:16:17:23:19.26.20,18:17:23:19.26.20,18:19:17.27.28:23,25:24:28:19.18.20|
Show InChI InChI=1S/C36H54N2O3/c1-33-19-26-20-34(2,23-33)25-35(21-26,24-33)37-15-8-6-4-5-7-9-16-38-17-14-36-13-12-28(39)18-30(36)41-32-29(40-3)11-10-27(22-38)31(32)36/h10-13,26,28,30,37,39H,4-9,14-25H2,1-3H3/t26?,28-,30-,33?,34?,35?,36-/m0/s1
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n/an/a 5.36n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50398915
PNG
(CHEMBL2178781)
Show SMILES COc1ccc2CN(CCCCCC(=O)NC34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:34,TLB:27:16:19.20.22:25,24:23:17:19.27.20,21:20:17.16.26:25,THB:27:20:17.16.26:25,24:23:19:17.16.27,26:16:19:22.23.25,26:23:19:17.16.27,22:20:17:26.23.25,22:23:17:19.27.20,15:16:19:22.23.25,15:16:19.20.22:25,21:20:17:26.23.25|
Show InChI InChI=1S/C34H48N2O4/c1-31-16-23-17-32(2,20-31)22-33(18-23,21-31)35-28(38)7-5-4-6-13-36-14-12-34-11-10-25(37)15-27(34)40-30-26(39-3)9-8-24(19-36)29(30)34/h8-11,23,25,27,37H,4-7,12-22H2,1-3H3,(H,35,38)/t23?,25-,27-,31?,32?,33?,34-/m0/s1
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n/an/a 11.3n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50398917
PNG
(CHEMBL2178779)
Show SMILES COc1ccc2CN(CCCC(=O)NC34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:32,TLB:19:18:15:23.24.21,22:21:15.14.25:17,13:14:23:20.18.17,13:14:23.21.20:17,25:14:23:20.18.17,THB:19:18:23:15.14.24,20:21:15:25.18.17,20:18:15:23.24.21,24:14:23.21.20:17,24:21:15.14.25:17,22:21:15:25.18.17,25:18:23:15.14.24|
Show InChI InChI=1S/C32H44N2O4/c1-29-14-21-15-30(2,18-29)20-31(16-21,19-29)33-26(36)5-4-11-34-12-10-32-9-8-23(35)13-25(32)38-28-24(37-3)7-6-22(17-34)27(28)32/h6-9,21,23,25,35H,4-5,10-20H2,1-3H3,(H,33,36)/t21?,23-,25-,29?,30?,31?,32-/m0/s1
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n/an/a 55.7n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50398921
PNG
(CHEMBL2178791)
Show SMILES COc1ccc2CN(CCOCCOCCNC34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:35,TLB:28:17:26:23.21.20,25:24:18.17.28:20,22:21:18:26.27.24,THB:23:24:18:28.21.20,23:21:18:26.27.24,28:21:26:18.17.27,25:24:18:28.21.20,22:21:26:18.17.27,27:17:26.24.23:20,27:24:18.17.28:20|
Show InChI InChI=1S/C34H50N2O5/c1-31-17-24-18-32(2,21-31)23-33(19-24,22-31)35-9-12-39-14-15-40-13-11-36-10-8-34-7-6-26(37)16-28(34)41-30-27(38-3)5-4-25(20-36)29(30)34/h4-7,24,26,28,35,37H,8-23H2,1-3H3/t24?,26-,28-,31?,32?,33?,34-/m0/s1
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n/an/a 80.9n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50398919
PNG
(CHEMBL2178777)
Show SMILES COc1ccc2CN(CCSCCNC34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:32,TLB:19:18:15:23.24.21,22:21:15.14.25:17,25:14:23:20.18.17,THB:19:18:23:15.14.24,22:21:15:25.18.17,24:14:23.21.20:17,24:21:15.14.25:17,20:21:15:25.18.17,20:18:15:23.24.21,25:18:23:15.14.24|
Show InChI InChI=1S/C32H46N2O3S/c1-29-15-22-16-30(2,19-29)21-31(17-22,20-29)33-9-12-38-13-11-34-10-8-32-7-6-24(35)14-26(32)37-28-25(36-3)5-4-23(18-34)27(28)32/h4-7,22,24,26,33,35H,8-21H2,1-3H3/t22?,24-,26-,29?,30?,31?,32-/m0/s1
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n/an/a 131n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50398918
PNG
(CHEMBL2178778)
Show SMILES COc1ccc2CN(CCCNCCCNC34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:34,TLB:27:16:25:22.20.19,21:20:17:25.26.23,24:23:17.16.27:19,THB:26:16:25.23.22:19,26:23:17.16.27:19,27:20:25:17.16.26,22:23:17:27.20.19,22:20:17:25.26.23,21:20:25:17.16.26,24:23:17:27.20.19|
Show InChI InChI=1S/C34H51N3O3/c1-31-17-24-18-32(2,21-31)23-33(19-24,22-31)36-13-4-11-35-12-5-14-37-15-10-34-9-8-26(38)16-28(34)40-30-27(39-3)7-6-25(20-37)29(30)34/h6-9,24,26,28,35-36,38H,4-5,10-23H2,1-3H3/t24?,26-,28-,31?,32?,33?,34-/m0/s1
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n/an/a 168n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50398916
PNG
(CHEMBL2178780)
Show SMILES COc1ccc2CN(CCCCC(=O)NC34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:33,TLB:26:15:24:21.19.18,20:19:16:24.25.22,23:22:16.15.26:18,THB:25:15:24.22.21:18,25:22:16.15.26:18,26:19:24:16.15.25,21:22:16:26.19.18,21:19:16:24.25.22,20:19:24:16.15.25,23:22:16:26.19.18|
Show InChI InChI=1S/C33H46N2O4/c1-30-15-22-16-31(2,19-30)21-32(17-22,20-30)34-27(37)6-4-5-12-35-13-11-33-10-9-24(36)14-26(33)39-29-25(38-3)8-7-23(18-35)28(29)33/h7-10,22,24,26,36H,4-6,11-21H2,1-3H3,(H,34,37)/t22?,24-,26-,30?,31?,32?,33-/m0/s1
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n/an/a 369n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50398930
PNG
(CHEMBL2178782)
Show SMILES COc1ccc2CN(CCCCNC34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:31,TLB:22:20:24:15.14.16,22:15:24:20.23.19,THB:21:20:24:15.14.16,14:13:19:15.22.16,14:15:13.23.24:19,12:13:19:15.22.16|
Show InChI InChI=1S/C32H46N2O3/c1-29-15-22-16-30(2,19-29)21-31(17-22,20-29)33-11-4-5-12-34-13-10-32-9-8-24(35)14-26(32)37-28-25(36-3)7-6-23(18-34)27(28)32/h6-9,22,24,26,33,35H,4-5,10-21H2,1-3H3/t22?,24-,26-,29?,30?,31?,32-/m0/s1
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n/an/a 696n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12|
Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
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n/an/a 2.55E+3n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50398920
PNG
(CHEMBL2178776)
Show SMILES COc1ccc2CN(CCOCCNC34CC5CC(C)(CC(C)(C5)C3)C4)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:32,TLB:19:18:15:23.24.21,22:21:15.14.25:17,25:14:23:20.18.17,THB:19:18:23:15.14.24,22:21:15:25.18.17,24:14:23.21.20:17,24:21:15.14.25:17,20:21:15:25.18.17,20:18:15:23.24.21,25:18:23:15.14.24|
Show InChI InChI=1S/C32H46N2O4/c1-29-15-22-16-30(2,19-29)21-31(17-22,20-29)33-9-12-37-13-11-34-10-8-32-7-6-24(35)14-26(32)38-28-25(36-3)5-4-23(18-34)27(28)32/h4-7,22,24,26,33,35H,8-21H2,1-3H3/t22?,24-,26-,29?,30?,31?,32-/m0/s1
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n/an/a 3.92E+3n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method

J Med Chem 55: 9708-21 (2012)


Article DOI: 10.1021/jm3009458
BindingDB Entry DOI: 10.7270/Q2VQ33TR
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%