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Compile Data Set for Download or QSAR

Found 578 hits with Last Name = 'asberom' and Initial = 't'   
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
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50110543
PNG
(CHEMBL167396 | [4-((R)-4-{(S)-1-[4-(Benzo[1,3]diox...)
Show SMILES C[C@H](N1CCN(C[C@H]1C)C1CCN(CC1)C(=O)c1ccccc1Oc1ccccc1)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C38H41N3O6S/c1-27-25-40(30-18-20-39(21-19-30)38(42)34-10-6-7-11-35(34)47-31-8-4-3-5-9-31)22-23-41(27)28(2)29-12-14-32(15-13-29)48(43,44)33-16-17-36-37(24-33)46-26-45-36/h3-17,24,27-28,30H,18-23,25-26H2,1-2H3/t27-,28+/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]-N-methylscopolamine as radioligand


Bioorg Med Chem Lett 12: 795-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00024-0
BindingDB Entry DOI: 10.7270/Q2QR4WG8
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50110557
PNG
(CHEMBL352380 | [4-((R)-4-{(S)-1-[4-(Benzo[1,3]diox...)
Show SMILES C[C@H](N1CCN(C[C@H]1C)C1CCN(CC1)C(=O)c1ccccc1Cl)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C32H36ClN3O5S/c1-22-20-35(25-13-15-34(16-14-25)32(37)28-5-3-4-6-29(28)33)17-18-36(22)23(2)24-7-9-26(10-8-24)42(38,39)27-11-12-30-31(19-27)41-21-40-30/h3-12,19,22-23,25H,13-18,20-21H2,1-2H3/t22-,23+/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]-N-methylscopolamine as radioligand


Bioorg Med Chem Lett 12: 795-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00024-0
BindingDB Entry DOI: 10.7270/Q2QR4WG8
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50110555
PNG
(CHEMBL164935 | [4-((R)-4-{(S)-1-[4-(Benzo[1,3]diox...)
Show SMILES COc1ccccc1C(=O)N1CCC(CC1)N1CCN([C@@H](C)c2ccc(cc2)S(=O)(=O)c2ccc3OCOc3c2)[C@H](C)C1
Show InChI InChI=1S/C33H39N3O6S/c1-23-21-35(26-14-16-34(17-15-26)33(37)29-6-4-5-7-30(29)40-3)18-19-36(23)24(2)25-8-10-27(11-9-25)43(38,39)28-12-13-31-32(20-28)42-22-41-31/h4-13,20,23-24,26H,14-19,21-22H2,1-3H3/t23-,24+/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]-N-methylscopolamine as radioligand


Bioorg Med Chem Lett 12: 795-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00024-0
BindingDB Entry DOI: 10.7270/Q2QR4WG8
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50110551
PNG
(CHEMBL352291 | [4-((R)-4-{(S)-1-[4-(Benzo[1,3]diox...)
Show SMILES C[C@H](N1CCN(C[C@H]1C)C1CCN(CC1)C(=O)c1cccc2OCOc12)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H37N3O7S/c1-22-19-35(25-12-14-34(15-13-25)33(37)28-4-3-5-30-32(28)43-21-41-30)16-17-36(22)23(2)24-6-8-26(9-7-24)44(38,39)27-10-11-29-31(18-27)42-20-40-29/h3-11,18,22-23,25H,12-17,19-21H2,1-2H3/t22-,23+/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]-N-methylscopolamine as radioligand


Bioorg Med Chem Lett 12: 795-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00024-0
BindingDB Entry DOI: 10.7270/Q2QR4WG8
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50110540
PNG
(Benzoic acid 2-[4-((R)-4-{(S)-1-[4-(benzo[1,3]diox...)
Show SMILES C[C@H](N1CCN(C[C@H]1C)C1CCN(CC1)C(=O)c1ccccc1COC(=O)c1ccccc1)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C40H43N3O7S/c1-28-25-42(22-23-43(28)29(2)30-12-14-34(15-13-30)51(46,47)35-16-17-37-38(24-35)50-27-49-37)33-18-20-41(21-19-33)39(44)36-11-7-6-10-32(36)26-48-40(45)31-8-4-3-5-9-31/h3-17,24,28-29,33H,18-23,25-27H2,1-2H3/t28-,29+/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]-N-methylscopolamine as radioligand


Bioorg Med Chem Lett 12: 795-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00024-0
BindingDB Entry DOI: 10.7270/Q2QR4WG8
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50110546
PNG
(CHEMBL165377 | [4-((R)-4-{(S)-1-[4-(Benzo[1,3]diox...)
Show SMILES C[C@H](N1CCN(C[C@H]1C)C1CCN(CC1)C(=O)c1ccccc1C)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H39N3O5S/c1-23-6-4-5-7-30(23)33(37)34-16-14-27(15-17-34)35-18-19-36(24(2)21-35)25(3)26-8-10-28(11-9-26)42(38,39)29-12-13-31-32(20-29)41-22-40-31/h4-13,20,24-25,27H,14-19,21-22H2,1-3H3/t24-,25+/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]-N-methylscopolamine as radioligand


Bioorg Med Chem Lett 12: 795-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00024-0
BindingDB Entry DOI: 10.7270/Q2QR4WG8
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190708
PNG
(US9181236, 12)
Show SMILES C[C@]1(CS(=O)(=O)C2(CCCC2)C(=N)N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C21H22ClFN4O3S/c1-20(12-31(29,30)21(19(24)27-20)8-2-3-9-21)15-10-14(5-6-16(15)23)26-18(28)17-7-4-13(22)11-25-17/h4-7,10-11H,2-3,8-9,12H2,1H3,(H2,24,27)(H,26,28)/t20-/m0/s1
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US Patent
0.300 -55.3n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50110542
PNG
(CHEMBL167816 | [4-((R)-4-{(S)-1-[4-(Benzo[1,3]diox...)
Show SMILES C[C@H](N1CCN(C[C@H]1C)C1CCN(CC1)C(=O)c1sccc1Cl)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C30H34ClN3O5S2/c1-20-18-33(23-9-12-32(13-10-23)30(35)29-26(31)11-16-40-29)14-15-34(20)21(2)22-3-5-24(6-4-22)41(36,37)25-7-8-27-28(17-25)39-19-38-27/h3-8,11,16-17,20-21,23H,9-10,12-15,18-19H2,1-2H3/t20-,21+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]-N-methylscopolamine as radioligand


Bioorg Med Chem Lett 12: 795-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00024-0
BindingDB Entry DOI: 10.7270/Q2QR4WG8
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50110553
PNG
(CHEMBL349142 | [4-((R)-4-{(S)-1-[4-(Benzo[1,3]diox...)
Show SMILES C[C@H](N1CCN(C[C@H]1C)C1CCN(CC1)C(=O)c1ccc(Cl)cc1Cl)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C32H35Cl2N3O5S/c1-21-19-36(25-11-13-35(14-12-25)32(38)28-9-5-24(33)17-29(28)34)15-16-37(21)22(2)23-3-6-26(7-4-23)43(39,40)27-8-10-30-31(18-27)42-20-41-30/h3-10,17-18,21-22,25H,11-16,19-20H2,1-2H3/t21-,22+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]-N-methylscopolamine as radioligand


Bioorg Med Chem Lett 12: 795-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00024-0
BindingDB Entry DOI: 10.7270/Q2QR4WG8
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190709
PNG
(US9181236, 13)
Show SMILES C[C@]1(CS(=O)(=O)C2(CCCC2)C(=N)N1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C21H22F2N4O3S/c1-20(12-31(29,30)21(19(24)27-20)8-2-3-9-21)15-10-14(5-6-16(15)23)26-18(28)17-7-4-13(22)11-25-17/h4-7,10-11H,2-3,8-9,12H2,1H3,(H2,24,27)(H,26,28)/t20-/m0/s1
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US Patent
0.300 -55.3n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50110547
PNG
(CHEMBL165035 | [4-((R)-3-Methyl-4-{(S)-1-[4-(tolue...)
Show SMILES C[C@H](N1CCN(C[C@H]1C)C1CCN(CC1)C(=O)c1ccccc1C)c1ccc(cc1)S(=O)(=O)c1cccc(C)c1
Show InChI InChI=1S/C33H41N3O3S/c1-24-8-7-10-31(22-24)40(38,39)30-14-12-28(13-15-30)27(4)36-21-20-35(23-26(36)3)29-16-18-34(19-17-29)33(37)32-11-6-5-9-25(32)2/h5-15,22,26-27,29H,16-21,23H2,1-4H3/t26-,27+/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]-N-methylscopolamine as radioligand


Bioorg Med Chem Lett 12: 795-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00024-0
BindingDB Entry DOI: 10.7270/Q2QR4WG8
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190697
PNG
(US9181236, 1)
Show SMILES C[C@]1(CS(=O)(=O)C2(CC2)C(=N)N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C19H18ClFN4O3S/c1-18(10-29(27,28)19(6-7-19)17(22)25-18)13-8-12(3-4-14(13)21)24-16(26)15-5-2-11(20)9-23-15/h2-5,8-9H,6-7,10H2,1H3,(H2,22,25)(H,24,26)/t18-/m0/s1
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US Patent
0.400 -54.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190700
PNG
(US9181236, 4)
Show SMILES C[C@]1(CS(=O)(=O)C2(CC2)C(=N)N1)c1cc(NC(=O)c2ncc(F)cc2F)ccc1F
Show InChI InChI=1S/C19H17F3N4O3S/c1-18(9-30(28,29)19(4-5-19)17(23)26-18)12-7-11(2-3-13(12)21)25-16(27)15-14(22)6-10(20)8-24-15/h2-3,6-8H,4-5,9H2,1H3,(H2,23,26)(H,25,27)/t18-/m0/s1
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US Patent
0.5 -54.0n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50110550
PNG
((2-Amino-phenyl)-[4-((R)-4-{(S)-1-[4-(benzo[1,3]di...)
Show SMILES C[C@H](N1CCN(C[C@H]1C)C1CCN(CC1)C(=O)c1ccccc1N)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C32H38N4O5S/c1-22-20-35(25-13-15-34(16-14-25)32(37)28-5-3-4-6-29(28)33)17-18-36(22)23(2)24-7-9-26(10-8-24)42(38,39)27-11-12-30-31(19-27)41-21-40-30/h3-12,19,22-23,25H,13-18,20-21,33H2,1-2H3/t22-,23+/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]-N-methylscopolamine as radioligand


Bioorg Med Chem Lett 12: 795-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00024-0
BindingDB Entry DOI: 10.7270/Q2QR4WG8
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190711
PNG
(US9181236, 15)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CCCC2)C(=N)N1
Show InChI InChI=1S/C22H25FN4O4S/c1-21(13-32(29,30)22(20(24)27-21)9-3-4-10-22)16-11-14(5-7-17(16)23)26-19(28)18-8-6-15(31-2)12-25-18/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H2,24,27)(H,26,28)/t21-/m0/s1
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US Patent
0.600 -53.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50110530
PNG
(CHEMBL349720 | [4-((R)-4-{(S)-1-[4-(Benzo[1,3]diox...)
Show SMILES C[C@H](N1CCN(C[C@H]1C)C1CCN(CC1)C(=O)c1ccccc1)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C32H37N3O5S/c1-23-21-34(27-14-16-33(17-15-27)32(36)26-6-4-3-5-7-26)18-19-35(23)24(2)25-8-10-28(11-9-25)41(37,38)29-12-13-30-31(20-29)40-22-39-30/h3-13,20,23-24,27H,14-19,21-22H2,1-2H3/t23-,24+/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]-N-methylscopolamine as radioligand


Bioorg Med Chem Lett 12: 795-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00024-0
BindingDB Entry DOI: 10.7270/Q2QR4WG8
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50110556
PNG
(CHEMBL354534 | [4-((R)-4-{(S)-1-[4-(2,4-Dimethoxy-...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)c1ccc(cc1)[C@H](C)N1CCN(C[C@H]1C)C1CCN(CC1)C(=O)c1ccccc1C
Show InChI InChI=1S/C34H43N3O5S/c1-24-8-6-7-9-31(24)34(38)35-18-16-28(17-19-35)36-20-21-37(25(2)23-36)26(3)27-10-13-30(14-11-27)43(39,40)33-15-12-29(41-4)22-32(33)42-5/h6-15,22,25-26,28H,16-21,23H2,1-5H3/t25-,26+/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]-N-methylscopolamine as radioligand


Bioorg Med Chem Lett 12: 795-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00024-0
BindingDB Entry DOI: 10.7270/Q2QR4WG8
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190714
PNG
(US9181236, 18)
Show SMILES C[C@]1(CS(=O)(=O)C2(CCCC2)C(=N)N1)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F
Show InChI InChI=1S/C21H21Cl2FN4O3S/c1-20(11-32(30,31)21(19(25)28-20)6-2-3-7-21)14-9-13(4-5-16(14)24)27-18(29)17-15(23)8-12(22)10-26-17/h4-5,8-10H,2-3,6-7,11H2,1H3,(H2,25,28)(H,27,29)/t20-/m0/s1
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US Patent
0.800 -52.8n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50110559
PNG
(CHEMBL110744 | [4-((R)-4-{(S)-1-[4-(Benzo[1,3]diox...)
Show SMILES C[C@H](N1CCN(C[C@H]1C)C1CCN(CC1)C(=O)c1ccc(Cl)c(Cl)c1)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C32H35Cl2N3O5S/c1-21-19-36(25-11-13-35(14-12-25)32(38)24-5-9-28(33)29(34)17-24)15-16-37(21)22(2)23-3-6-26(7-4-23)43(39,40)27-8-10-30-31(18-27)42-20-41-30/h3-10,17-18,21-22,25H,11-16,19-20H2,1-2H3/t21-,22+/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]-N-methylscopolamine as radioligand


Bioorg Med Chem Lett 12: 795-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00024-0
BindingDB Entry DOI: 10.7270/Q2QR4WG8
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50103087
PNG
(CHEMBL305026 | [4-((R)-4-{(S)-1-[4-(Benzo[1,3]diox...)
Show SMILES C[C@H](N1CCN(C[C@H]1C)C1CCN(CC1)C(=O)c1c(C)cccc1C)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C34H41N3O5S/c1-23-6-5-7-24(2)33(23)34(38)35-16-14-28(15-17-35)36-18-19-37(25(3)21-36)26(4)27-8-10-29(11-9-27)43(39,40)30-12-13-31-32(20-30)42-22-41-31/h5-13,20,25-26,28H,14-19,21-22H2,1-4H3/t25-,26+/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]-N-methylscopolamine as radioligand


Bioorg Med Chem Lett 12: 795-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00024-0
BindingDB Entry DOI: 10.7270/Q2QR4WG8
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190699
PNG
(US9181236, 3)
Show SMILES C[C@]1(CS(=O)(=O)C2(CC2)C(=N)N1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C19H18F2N4O3S/c1-18(10-29(27,28)19(6-7-19)17(22)25-18)13-8-12(3-4-14(13)21)24-16(26)15-5-2-11(20)9-23-15/h2-5,8-9H,6-7,10H2,1H3,(H2,22,25)(H,24,26)/t18-/m0/s1
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US Patent
0.900 -52.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190773
PNG
(US9181236, 62g)
Show SMILES COc1cccc2cc([nH]c12)-c1cc(Cl)c(s1)[C@]1(C)CS(=O)(=O)[C@]2(CCOC2)C(=N)N1
Show InChI InChI=1S/C21H22ClN3O4S2/c1-20(11-31(26,27)21(19(23)25-20)6-7-29-10-21)18-13(22)9-16(30-18)14-8-12-4-3-5-15(28-2)17(12)24-14/h3-5,8-9,24H,6-7,10-11H2,1-2H3,(H2,23,25)/t20-,21-/m0/s1
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US Patent
0.900 -52.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190796
PNG
(US9181236, 64)
Show SMILES COc1cccc2cc([nH]c12)-c1cc(Cl)c(s1)[C@]1(C)CS(=O)(=O)C2(CC2)C(=N)N1
Show InChI InChI=1S/C20H20ClN3O3S2/c1-19(10-29(25,26)20(6-7-20)18(22)24-19)17-12(21)9-15(28-17)13-8-11-4-3-5-14(27-2)16(11)23-13/h3-5,8-9,23H,6-7,10H2,1-2H3,(H2,22,24)/t19-/m0/s1
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US Patent
1 -52.2n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190761
PNG
(US9181236, 58)
Show SMILES COc1cccc2cc([nH]c12)-c1cc(Cl)c(s1)[C@]1(C)CS(=O)(=O)C2(CCC2)C(=N)N1
Show InChI InChI=1S/C21H22ClN3O3S2/c1-20(11-30(26,27)21(7-4-8-21)19(23)25-20)18-13(22)10-16(29-18)14-9-12-5-3-6-15(28-2)17(12)24-14/h3,5-6,9-10,24H,4,7-8,11H2,1-2H3,(H2,23,25)/t20-/m0/s1
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US Patent
1 -52.2n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50110560
PNG
(CHEMBL165434 | [4-((R)-4-{(S)-1-[4-(Benzo[1,3]diox...)
Show SMILES C[C@H](N1CCN(C[C@H]1C)C1CCN(CC1)C(=O)c1ccccc1O)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C32H37N3O6S/c1-22-20-34(25-13-15-33(16-14-25)32(37)28-5-3-4-6-29(28)36)17-18-35(22)23(2)24-7-9-26(10-8-24)42(38,39)27-11-12-30-31(19-27)41-21-40-30/h3-12,19,22-23,25,36H,13-18,20-21H2,1-2H3/t22-,23+/m1/s1
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1n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]-N-methylscopolamine as radioligand


Bioorg Med Chem Lett 12: 795-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00024-0
BindingDB Entry DOI: 10.7270/Q2QR4WG8
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190727
PNG
(US9181236, 31)
Show SMILES C[C@]1(CS(=O)(=O)C2(CCOCC2)C(=N)N1)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F
Show InChI InChI=1S/C21H21Cl2FN4O4S/c1-20(11-33(30,31)21(19(25)28-20)4-6-32-7-5-21)14-9-13(2-3-16(14)24)27-18(29)17-15(23)8-12(22)10-26-17/h2-3,8-10H,4-7,11H2,1H3,(H2,25,28)(H,27,29)/t20-/m0/s1
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US Patent
1.20 -51.8n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190784
PNG
(US9181236, 63c)
Show SMILES C[C@]1(CS(=O)(=O)[C@@]2(CCOC2)C(=N)N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C20H20ClFN4O4S/c1-19(11-31(28,29)20(18(23)26-19)6-7-30-10-20)14-8-13(3-4-15(14)22)25-17(27)16-5-2-12(21)9-24-16/h2-5,8-9H,6-7,10-11H2,1H3,(H2,23,26)(H,25,27)/t19-,20+/m0/s1
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US Patent
1.30 -51.6n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM190708
PNG
(US9181236, 12)
Show SMILES C[C@]1(CS(=O)(=O)C2(CCCC2)C(=N)N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C21H22ClFN4O3S/c1-20(12-31(29,30)21(19(24)27-20)8-2-3-9-21)15-10-14(5-6-16(15)23)26-18(28)17-7-4-13(22)11-25-17/h4-7,10-11H,2-3,8-9,12H2,1H3,(H2,24,27)(H,26,28)/t20-/m0/s1
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US Patent
1.30 -51.6n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190717
PNG
(US9181236, 21)
Show SMILES Cc1nc(no1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CCCC2)C(=N)N1
Show InChI InChI=1S/C19H22FN5O4S/c1-11-22-15(25-29-11)16(26)23-12-5-6-14(20)13(9-12)18(2)10-30(27,28)19(17(21)24-18)7-3-4-8-19/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,21,24)(H,23,26)/t18-/m0/s1
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US Patent
1.30 -51.6n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50110552
PNG
(CHEMBL353842 | [4-((R)-4-{(S)-1-[4-(Benzo[1,3]diox...)
Show SMILES C[C@H](N1CCN(C[C@H]1C)C1CCN(CC1)C(=O)C1CC1)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H37N3O5S/c1-20-18-31(24-11-13-30(14-12-24)29(33)23-3-4-23)15-16-32(20)21(2)22-5-7-25(8-6-22)38(34,35)26-9-10-27-28(17-26)37-19-36-27/h5-10,17,20-21,23-24H,3-4,11-16,18-19H2,1-2H3/t20-,21+/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]-N-methylscopolamine as radioligand


Bioorg Med Chem Lett 12: 795-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00024-0
BindingDB Entry DOI: 10.7270/Q2QR4WG8
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190732
PNG
(US9181236, 35a)
Show SMILES C[C@]1(CS(=O)(=O)C2(CCOCC2)C(=N)N1)c1cc(NC(=O)c2ncc(Cl)cc2F)ccc1F
Show InChI InChI=1S/C21H21ClF2N4O4S/c1-20(11-33(30,31)21(19(25)28-20)4-6-32-7-5-21)14-9-13(2-3-15(14)23)27-18(29)17-16(24)8-12(22)10-26-17/h2-3,8-10H,4-7,11H2,1H3,(H2,25,28)(H,27,29)/t20-/m0/s1
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US Patent
1.40 -51.4n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190787
PNG
(US9181236, 63f)
Show SMILES COc1cccc2cc([nH]c12)-c1cc(Cl)c(s1)[C@]1(C)CS(=O)(=O)[C@@]2(CCOC2)C(=N)N1
Show InChI InChI=1S/C21H22ClN3O4S2/c1-20(11-31(26,27)21(19(23)25-20)6-7-29-10-21)18-13(22)9-16(30-18)14-8-12-4-3-5-15(28-2)17(12)24-14/h3-5,8-9,24H,6-7,10-11H2,1-2H3,(H2,23,25)/t20-,21+/m0/s1
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US Patent
1.5 -51.2n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190713
PNG
(US9181236, 17)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CCCC2)C(=N)N1
Show InChI InChI=1S/C21H24FN5O4S/c1-20(12-32(29,30)21(19(23)27-20)7-3-4-8-21)14-9-13(5-6-15(14)22)26-18(28)16-10-25-17(31-2)11-24-16/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H2,23,27)(H,26,28)/t20-/m0/s1
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US Patent
1.5 -51.2n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190729
PNG
(US9181236, 33)
Show SMILES C[C@]1(CS(=O)(=O)C2(CCOCC2)C(=N)N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C21H22ClFN4O4S/c1-20(12-32(29,30)21(19(24)27-20)6-8-31-9-7-21)15-10-14(3-4-16(15)23)26-18(28)17-5-2-13(22)11-25-17/h2-5,10-11H,6-9,12H2,1H3,(H2,24,27)(H,26,28)/t20-/m0/s1
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US Patent
1.60 -51.0n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM190697
PNG
(US9181236, 1)
Show SMILES C[C@]1(CS(=O)(=O)C2(CC2)C(=N)N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C19H18ClFN4O3S/c1-18(10-29(27,28)19(6-7-19)17(22)25-18)13-8-12(3-4-14(13)21)24-16(26)15-5-2-11(20)9-23-15/h2-5,8-9H,6-7,10H2,1H3,(H2,22,25)(H,24,26)/t18-/m0/s1
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US Patent
1.60 -51.0n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190808
PNG
(US9181236, 75)
Show SMILES C[C@]1(CS(=O)(=O)[C@]2(C[C@H](O)C2)C(=N)N1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C20H20F2N4O4S/c1-19(10-31(29,30)20(18(23)26-19)7-13(27)8-20)14-6-12(3-4-15(14)22)25-17(28)16-5-2-11(21)9-24-16/h2-6,9,13,27H,7-8,10H2,1H3,(H2,23,26)(H,25,28)/t13-,19-,20-/m0/s1
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US Patent
1.70 -50.9n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50110544
PNG
(CHEMBL354461 | [4-((R)-3-Methyl-4-{(S)-1-[4-(3-tri...)
Show SMILES C[C@H](N1CCN(C[C@H]1C)C1CCN(CC1)C(=O)c1ccccc1C)c1ccc(cc1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C33H38F3N3O3S/c1-23-7-4-5-10-31(23)32(40)37-17-15-28(16-18-37)38-19-20-39(24(2)22-38)25(3)26-11-13-29(14-12-26)43(41,42)30-9-6-8-27(21-30)33(34,35)36/h4-14,21,24-25,28H,15-20,22H2,1-3H3/t24-,25+/m1/s1
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1.80n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]-N-methylscopolamine as radioligand


Bioorg Med Chem Lett 12: 795-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00024-0
BindingDB Entry DOI: 10.7270/Q2QR4WG8
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190769
PNG
(US9181236, 62c)
Show SMILES C[C@]1(CS(=O)(=O)[C@]2(CCOC2)C(=N)N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C20H20ClFN4O4S/c1-19(11-31(28,29)20(18(23)26-19)6-7-30-10-20)14-8-13(3-4-15(14)22)25-17(27)16-5-2-12(21)9-24-16/h2-5,8-9H,6-7,10-11H2,1H3,(H2,23,26)(H,25,27)/t19-,20-/m0/s1
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US Patent
1.80 -50.7n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190701
PNG
(US9181236, 5)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CC2)C(=N)N1
Show InChI InChI=1S/C20H21FN4O4S/c1-19(11-30(27,28)20(7-8-20)18(22)25-19)14-9-12(3-5-15(14)21)24-17(26)16-6-4-13(29-2)10-23-16/h3-6,9-10H,7-8,11H2,1-2H3,(H2,22,25)(H,24,26)/t19-/m0/s1
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US Patent
1.90 -50.6n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190702
PNG
(US9181236, 6)
Show SMILES C[C@]1(CS(=O)(=O)C2(CCC2)C(=N)N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C20H20ClFN4O3S/c1-19(11-30(28,29)20(7-2-8-20)18(23)26-19)14-9-13(4-5-15(14)22)25-17(27)16-6-3-12(21)10-24-16/h3-6,9-10H,2,7-8,11H2,1H3,(H2,23,26)(H,25,27)/t19-/m0/s1
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US Patent
1.90 -50.6n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190750
PNG
(US9181236, 48)
Show SMILES COc1cccc2cc([nH]c12)-c1cc(Cl)c(s1)[C@]1(C)CS(=O)(=O)C2(CCOCC2)C(=N)N1
Show InChI InChI=1S/C22H24ClN3O4S2/c1-21(12-32(27,28)22(20(24)26-21)6-8-30-9-7-22)19-14(23)11-17(31-19)15-10-13-4-3-5-16(29-2)18(13)25-15/h3-5,10-11,25H,6-9,12H2,1-2H3,(H2,24,26)/t21-/m0/s1
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US Patent
2 -50.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190745
PNG
(US9181236, 44)
Show SMILES COc1cccc2cc([nH]c12)-c1cc(Cl)c(s1)[C@]1(C)CS(=O)(=O)C2(CCCCC2)C(=N)N1
Show InChI InChI=1S/C23H26ClN3O3S2/c1-22(13-32(28,29)23(21(25)27-22)9-4-3-5-10-23)20-15(24)12-18(31-20)16-11-14-7-6-8-17(30-2)19(14)26-16/h6-8,11-12,26H,3-5,9-10,13H2,1-2H3,(H2,25,27)/t22-/m0/s1
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US Patent
2 -50.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190710
PNG
(US9181236, 14)
Show SMILES C[C@]1(CS(=O)(=O)C2(CCCC2)C(=N)N1)c1cc(NC(=O)c2ccc(cn2)C(F)(F)F)ccc1F
Show InChI InChI=1S/C22H22F4N4O3S/c1-20(12-34(32,33)21(19(27)30-20)8-2-3-9-21)15-10-14(5-6-16(15)23)29-18(31)17-7-4-13(11-28-17)22(24,25)26/h4-7,10-11H,2-3,8-9,12H2,1H3,(H2,27,30)(H,29,31)/t20-/m0/s1
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US Patent
2.10 -50.4n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190726
PNG
(US9181236, 30)
Show SMILES C[C@]1(CS(=O)(=O)C2(CCOCC2)C(=N)N1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C21H22F2N4O4S/c1-20(12-32(29,30)21(19(24)27-20)6-8-31-9-7-21)15-10-14(3-4-16(15)23)26-18(28)17-5-2-13(22)11-25-17/h2-5,10-11H,6-9,12H2,1H3,(H2,24,27)(H,26,28)/t20-/m0/s1
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US Patent
2.10 -50.4n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM190710
PNG
(US9181236, 14)
Show SMILES C[C@]1(CS(=O)(=O)C2(CCCC2)C(=N)N1)c1cc(NC(=O)c2ccc(cn2)C(F)(F)F)ccc1F
Show InChI InChI=1S/C22H22F4N4O3S/c1-20(12-34(32,33)21(19(27)30-20)8-2-3-9-21)15-10-14(5-6-16(15)23)29-18(31)17-7-4-13(11-28-17)22(24,25)26/h4-7,10-11H,2-3,8-9,12H2,1H3,(H2,27,30)(H,29,31)/t20-/m0/s1
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US Patent
2.20 -50.2n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190778
PNG
(US9181236, 62l)
Show SMILES C[C@]1(CS(=O)(=O)[C@]2(CCOC2)C(=N)N1)c1sc(cc1Cl)-c1ccnc(c1)-c1ccco1
Show InChI InChI=1S/C21H20ClN3O4S2/c1-20(12-31(26,27)21(19(23)25-20)5-8-28-11-21)18-14(22)10-17(30-18)13-4-6-24-15(9-13)16-3-2-7-29-16/h2-4,6-7,9-10H,5,8,11-12H2,1H3,(H2,23,25)/t20-,21-/m0/s1
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US Patent
2.20 -50.2n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190809
PNG
(US9181236, 76a (isomeric sample 1) | US9181236, 76...)
Show SMILES C[C@]1(CS(=O)(=O)C2(CCC(O)C2)C(=N)N1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C21H22F2N4O4S/c1-20(11-32(30,31)21(19(24)27-20)7-6-14(28)9-21)15-8-13(3-4-16(15)23)26-18(29)17-5-2-12(22)10-25-17/h2-5,8,10,14,28H,6-7,9,11H2,1H3,(H2,24,27)(H,26,29)/t14?,20-,21?/m0/s1
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US Patent
2.40 -50.0n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190705
PNG
(US9181236, 9)
Show SMILES C[C@]1(CS(=O)(=O)C2(CCC2)C(=N)N1)c1cc(NC(=O)c2ncc(F)cc2F)ccc1F
Show InChI InChI=1S/C20H19F3N4O3S/c1-19(10-31(29,30)20(5-2-6-20)18(24)27-19)13-8-12(3-4-14(13)22)26-17(28)16-15(23)7-11(21)9-25-16/h3-4,7-9H,2,5-6,10H2,1H3,(H2,24,27)(H,26,28)/t19-/m0/s1
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US Patent
2.5 -49.9n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50110558
PNG
(CHEMBL167629 | [4-((R)-4-{(S)-1-[4-(4-Methoxy-benz...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)[C@H](C)N1CCN(C[C@H]1C)C1CCN(CC1)C(=O)c1ccccc1C
Show InChI InChI=1S/C33H41N3O4S/c1-24-7-5-6-8-32(24)33(37)34-19-17-28(18-20-34)35-21-22-36(25(2)23-35)26(3)27-9-13-30(14-10-27)41(38,39)31-15-11-29(40-4)12-16-31/h5-16,25-26,28H,17-23H2,1-4H3/t25-,26+/m1/s1
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PubMed
2.60n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]-N-methylscopolamine as radioligand


Bioorg Med Chem Lett 12: 795-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00024-0
BindingDB Entry DOI: 10.7270/Q2QR4WG8
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM190783
PNG
(US9181236, 63b)
Show SMILES C[C@]1(CS(=O)(=O)[C@@]2(CCOC2)C(=N)N1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C20H20F2N4O4S/c1-19(11-31(28,29)20(18(23)26-19)6-7-30-10-20)14-8-13(3-4-15(14)22)25-17(27)16-5-2-12(21)9-24-16/h2-5,8-9H,6-7,10-11H2,1H3,(H2,23,26)(H,25,27)/t19-,20+/m0/s1
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US Patent
2.70 -49.7n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...


US Patent US9181236 (2015)


BindingDB Entry DOI: 10.7270/Q2NC5ZZB
More data for this
Ligand-Target Pair
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