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Compile Data Set for Download or QSAR

Found 4224 hits with Last Name = 'wu' and Initial = 'w'   
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
Adenosine A1 receptor


(BOVINE)
BDBM50062858
PNG
(8-Cyclopentyl-3-(2-fluoro-propyl)-1-propyl-3,7-dih...)
Show SMILES CCCn1c(=O)n(CC(C)F)c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C16H23FN4O2/c1-3-8-20-15(22)12-14(21(16(20)23)9-10(2)17)19-13(18-12)11-6-4-5-7-11/h10-11H,3-9H2,1-2H3,(H,18,19)
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0.0940n/an/an/an/an/an/an/an/a



Forschungszentrum Jülich GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]-CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes


J Med Chem 41: 555-63 (1998)


Article DOI: 10.1021/jm9705465
BindingDB Entry DOI: 10.7270/Q2RX9B60
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50144281
PNG
(CHEMBL63309 | N-Methyl-4-[(8-phenethyl-8-aza-bicyc...)
Show SMILES CNC(=O)c1ccc(cc1)C(=C1CC2CCC(C1)N2CCc1ccccc1)c1ccccc1
Show InChI InChI=1S/C30H32N2O/c1-31-30(33)25-14-12-24(13-15-25)29(23-10-6-3-7-11-23)26-20-27-16-17-28(21-26)32(27)19-18-22-8-4-2-5-9-22/h2-15,27-28H,16-21H2,1H3,(H,31,33)
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0.140n/an/an/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards opioid receptor mu 1


Bioorg Med Chem Lett 14: 2113-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.052
BindingDB Entry DOI: 10.7270/Q21J997Q
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50144284
PNG
(CHEMBL68412 | N-Ethyl-4-[(3-hydroxy-phenyl)-(8-thi...)
Show SMILES CCNC(=O)c1ccc(cc1)C(=C1CC2CCC(C1)N2Cc1cccs1)c1cccc(O)c1
Show InChI InChI=1S/C28H30N2O2S/c1-2-29-28(32)20-10-8-19(9-11-20)27(21-5-3-6-25(31)17-21)22-15-23-12-13-24(16-22)30(23)18-26-7-4-14-33-26/h3-11,14,17,23-24,31H,2,12-13,15-16,18H2,1H3,(H,29,32)
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0.152n/an/an/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards opioid receptor delta 1


Bioorg Med Chem Lett 14: 2113-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.052
BindingDB Entry DOI: 10.7270/Q21J997Q
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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0.155n/an/an/an/an/an/an/an/a



Forschungszentrum Jülich GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]-CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes


J Med Chem 41: 555-63 (1998)


Article DOI: 10.1021/jm9705465
BindingDB Entry DOI: 10.7270/Q2RX9B60
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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0.155n/an/an/an/an/an/an/an/a



Forschungszentrum Jülich GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]-CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes


J Med Chem 41: 555-63 (1998)


Article DOI: 10.1021/jm9705465
BindingDB Entry DOI: 10.7270/Q2RX9B60
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50062852
PNG
(8-Cyclopentyl-3-(3-fluoro-propyl)-1-propyl-3,7-dih...)
Show SMILES CCCn1c(=O)n(CCCF)c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C16H23FN4O2/c1-2-9-21-15(22)12-14(20(16(21)23)10-5-8-17)19-13(18-12)11-6-3-4-7-11/h11H,2-10H2,1H3,(H,18,19)
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0.180n/an/an/an/an/an/an/an/a



Forschungszentrum Jülich GmbH

Curated by ChEMBL


Assay Description
In vitro binding affinity for Adenosine A1 receptor of bovine cortex


J Med Chem 45: 5150-6 (2002)


Article DOI: 10.1021/jm020905i
BindingDB Entry DOI: 10.7270/Q21J993X
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50050513
PNG
((R)-1-((S)-2-amino-3-methylbutanoyl)pyrrolidin-2-y...)
Show SMILES CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C9H19BN2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8,14-15H,3-5,11H2,1-2H3/t7-,8-/m0/s1
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0.180n/an/an/an/an/an/an/an/a



Tufts University

Curated by ChEMBL


Assay Description
Inhibition of human placental DPP4


J Med Chem 51: 6005-13 (2008)


Article DOI: 10.1021/jm800390n
BindingDB Entry DOI: 10.7270/Q2GM874W
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50062852
PNG
(8-Cyclopentyl-3-(3-fluoro-propyl)-1-propyl-3,7-dih...)
Show SMILES CCCn1c(=O)n(CCCF)c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C16H23FN4O2/c1-2-9-21-15(22)12-14(20(16(21)23)10-5-8-17)19-13(18-12)11-6-3-4-7-11/h11H,2-10H2,1H3,(H,18,19)
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0.183n/an/an/an/an/an/an/an/a



Forschungszentrum Jülich GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]-CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes


J Med Chem 41: 555-63 (1998)


Article DOI: 10.1021/jm9705465
BindingDB Entry DOI: 10.7270/Q2RX9B60
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50224406
PNG
(9-(4-chlorophenyl)-2,3-dihydro-3(R)-methyl-1H-pyri...)
Show SMILES C[C@@H]1CNc2c(O1)cnc1sc3c(ncn(-c4ccc(Cl)cc4)c3=O)c21
Show InChI InChI=1S/C18H13ClN4O2S/c1-9-6-20-14-12(25-9)7-21-17-13(14)15-16(26-17)18(24)23(8-22-15)11-4-2-10(19)3-5-11/h2-5,7-9,20H,6H2,1H3/t9-/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
Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane


J Med Chem 50: 5550-3 (2007)


Article DOI: 10.1021/jm070590c
BindingDB Entry DOI: 10.7270/Q2D50MQX
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27076
PNG
((1R,2S,5S)-N-[(1R)-2-cyclobutyl-1-(dihydroxyborany...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)B(O)O)C2(C)C)C(C)(C)C)C(C)(C)C)S(C)(=O)=O
Show InChI InChI=1S/C29H54BN5O7S/c1-27(2,3)19(16-34(9)43(10,41)42)31-26(38)33-23(28(4,5)6)25(37)35-15-18-21(29(18,7)8)22(35)24(36)32-20(30(39)40)14-17-12-11-13-17/h17-23,39-40H,11-16H2,1-10H3,(H,32,36)(H2,31,33,38)/t18-,19+,20-,21-,22-,23+/m0/s1
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0.200 -56.3n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


Bioorg Med Chem Lett 19: 180-3 (2009)


Article DOI: 10.1016/j.bmcl.2008.10.124
BindingDB Entry DOI: 10.7270/Q2SX6BH6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine A1 receptor


(BOVINE)
BDBM50062853
PNG
(8-Cyclopentyl-1-(3-fluoro-propyl)-3,7-dihydro-puri...)
Show SMILES FCCCn1c(=O)[nH]c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C13H17FN4O2/c14-6-3-7-18-12(19)9-11(17-13(18)20)16-10(15-9)8-4-1-2-5-8/h8H,1-7H2,(H,15,16)(H,17,20)
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0.216n/an/an/an/an/an/an/an/a



Forschungszentrum Jülich GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]-CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes


J Med Chem 41: 555-63 (1998)


Article DOI: 10.1021/jm9705465
BindingDB Entry DOI: 10.7270/Q2RX9B60
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM276786
PNG
(3-chloro-N-{4-fluoro-3-[(5R)-3-imino-2,5-dimethyl-...)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(Nc2nccc3cc(Cl)cnc23)ccc1F
Show InChI InChI=1S/C19H18ClFN6O2S/c1-19(10-30(28,29)27(2)18(22)26-19)14-8-13(3-4-15(14)21)25-17-16-11(5-6-23-17)7-12(20)9-24-16/h3-9H,10H2,1-2H3,(H2,22,26)(H,23,25)/t19-/m0/s1
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US Patent
0.220n/an/an/an/an/an/a5.0n/a



TBA

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-EISEV...


US Patent US10071998 (2018)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50144275
PNG
(CHEMBL419621 | N-Ethyl-4-[(3-hydroxy-phenyl)-(8-ph...)
Show SMILES CCNC(=O)c1ccc(cc1)C(=C1CC2CCC(C1)N2CCc1ccccc1)c1cccc(O)c1
Show InChI InChI=1S/C31H34N2O2/c1-2-32-31(35)24-13-11-23(12-14-24)30(25-9-6-10-29(34)21-25)26-19-27-15-16-28(20-26)33(27)18-17-22-7-4-3-5-8-22/h3-14,21,27-28,34H,2,15-20H2,1H3,(H,32,35)
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0.222n/an/an/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards opioid receptor mu 1


Bioorg Med Chem Lett 14: 2113-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.052
BindingDB Entry DOI: 10.7270/Q21J997Q
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50062856
PNG
(8-Cyclopentyl-3-((E)-3-iodo-propenyl)-1-propyl-3,7...)
Show SMILES CCCn1c(=O)n(\C=C\CI)c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C16H21IN4O2/c1-2-9-21-15(22)12-14(20(16(21)23)10-5-8-17)19-13(18-12)11-6-3-4-7-11/h5,10-11H,2-4,6-9H2,1H3,(H,18,19)/b10-5+
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0.237n/an/an/an/an/an/an/an/a



Forschungszentrum Jülich GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]-CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes


J Med Chem 41: 555-63 (1998)


Article DOI: 10.1021/jm9705465
BindingDB Entry DOI: 10.7270/Q2RX9B60
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50144249
PNG
(CHEMBL302801 | N,N-Diethyl-4-{[(1S,5R)-8-phenethyl...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)C(=C1\C[C@@H]2CC[C@H](C1)N2CCc1ccccc1)\c1ccccc1
Show InChI InChI=1S/C33H38N2O/c1-3-34(4-2)33(36)28-17-15-27(16-18-28)32(26-13-9-6-10-14-26)29-23-30-19-20-31(24-29)35(30)22-21-25-11-7-5-8-12-25/h5-18,30-31H,3-4,19-24H2,1-2H3/b32-29-/t30-,31+/m0/s1
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0.240n/an/an/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards opioid receptor delta 1


Bioorg Med Chem Lett 14: 2113-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.052
BindingDB Entry DOI: 10.7270/Q21J997Q
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM276793
PNG
(3-fluoro-N-{4-fluoro-3-[(5R)-3-imino-2,5-dimethyl-...)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(Nc2nccc3cc(F)cnc23)ccc1F
Show InChI InChI=1S/C19H18F2N6O2S/c1-19(10-30(28,29)27(2)18(22)26-19)14-8-13(3-4-15(14)21)25-17-16-11(5-6-23-17)7-12(20)9-24-16/h3-9H,10H2,1-2H3,(H2,22,26)(H,23,25)/t19-/m0/s1
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US Patent
0.240n/an/an/an/an/an/a5.0n/a



TBA

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-EISEV...


US Patent US10071998 (2018)

More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50144291
PNG
(CHEMBL67790 | N-Ethyl-4-[(4-hydroxy-phenyl)-(8-thi...)
Show SMILES CCNC(=O)c1ccc(cc1)C(=C1CC2CCC(C1)N2Cc1cccs1)c1ccc(O)cc1
Show InChI InChI=1S/C28H30N2O2S/c1-2-29-28(32)21-7-5-19(6-8-21)27(20-9-13-25(31)14-10-20)22-16-23-11-12-24(17-22)30(23)18-26-4-3-15-33-26/h3-10,13-15,23-24,31H,2,11-12,16-18H2,1H3,(H,29,32)
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0.25n/an/an/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards opioid receptor delta 1


Bioorg Med Chem Lett 14: 2113-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.052
BindingDB Entry DOI: 10.7270/Q21J997Q
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50144276
PNG
(CHEMBL63651 | N-Ethyl-4-{[(1S,5R)-8-phenethyl-8-az...)
Show SMILES CCNC(=O)c1ccc(cc1)C(=C1\C[C@@H]2CC[C@H](C1)N2CCc1ccccc1)\c1ccccc1
Show InChI InChI=1S/C31H34N2O/c1-2-32-31(34)26-15-13-25(14-16-26)30(24-11-7-4-8-12-24)27-21-28-17-18-29(22-27)33(28)20-19-23-9-5-3-6-10-23/h3-16,28-29H,2,17-22H2,1H3,(H,32,34)/b30-27-/t28-,29+/m0/s1
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0.260n/an/an/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards opioid receptor mu 1


Bioorg Med Chem Lett 14: 2113-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.052
BindingDB Entry DOI: 10.7270/Q21J997Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50050525
PNG
((R)-1-((S)-2-aminopropanoyl)pyrrolidin-2-ylboronic...)
Show SMILES C[C@H](N)C(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C7H15BN2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6,12-13H,2-4,9H2,1H3/t5-,6-/m0/s1
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0.270n/an/an/an/an/an/an/an/a



Tufts University

Curated by ChEMBL


Assay Description
Inhibition of human placental DPP4


J Med Chem 51: 6005-13 (2008)


Article DOI: 10.1021/jm800390n
BindingDB Entry DOI: 10.7270/Q2GM874W
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50062859
PNG
(8-Cyclopentyl-1-ethoxymethyl-3-propyl-3,7-dihydro-...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(COCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O3/c1-3-9-19-14-12(15(21)20(16(19)22)10-23-4-2)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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0.286n/an/an/an/an/an/an/an/a



Forschungszentrum Jülich GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]-CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes


J Med Chem 41: 555-63 (1998)


Article DOI: 10.1021/jm9705465
BindingDB Entry DOI: 10.7270/Q2RX9B60
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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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
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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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
Metabotropic glutamate receptor


(RAT)
BDBM50224407
PNG
(2,3-dihydro-9-(4-methoxyphenyl)-3(R)-methyl-1H-pyr...)
Show SMILES COc1ccc(cc1)-n1cnc2c(sc3ncc4O[C@H](C)CNc4c23)c1=O
Show InChI InChI=1S/C19H16N4O3S/c1-10-7-20-15-13(26-10)8-21-18-14(15)16-17(27-18)19(24)23(9-22-16)11-3-5-12(25-2)6-4-11/h3-6,8-10,20H,7H2,1-2H3/t10-/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
Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane


J Med Chem 50: 5550-3 (2007)


Article DOI: 10.1021/jm070590c
BindingDB Entry DOI: 10.7270/Q2D50MQX
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50011842
PNG
(8-Cyclopentyl-3-methyl-1-propyl-3,7-dihydro-purine...)
Show SMILES CCCn1c(=O)n(C)c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C14H20N4O2/c1-3-8-18-13(19)10-12(17(2)14(18)20)16-11(15-10)9-6-4-5-7-9/h9H,3-8H2,1-2H3,(H,15,16)
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0.310n/an/an/an/an/an/an/an/a



Forschungszentrum Jülich GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]-CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes


J Med Chem 41: 555-63 (1998)


Article DOI: 10.1021/jm9705465
BindingDB Entry DOI: 10.7270/Q2RX9B60
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM249123
PNG
(US9453034, 42)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CN(C2)c2ccc(cc2)[N+]([O-])=O)C(=N)N1
Show InChI InChI=1S/C26H25FN6O6S/c1-25(20-11-16(3-9-21(20)27)30-23(34)22-10-8-19(39-2)12-29-22)15-40(37,38)26(24(28)31-25)13-32(14-26)17-4-6-18(7-5-17)33(35)36/h3-12H,13-15H2,1-2H3,(H2,28,31)(H,30,34)/t25-/m0/s1
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0.320 -55.1n/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-EISEVN...


US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Multifunctional protein ADE2


(Gallus gallus)
BDBM50247807
PNG
(((2R,3S,4R,5R)-5-(5-AMINO-4-NITRO-1H-IMIDAZOL-1-YL...)
Show SMILES Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)[N+]([O-])=O
Show InChI InChI=1S/C8H13N4O9P/c9-6-7(12(15)16)10-2-11(6)8-5(14)4(13)3(21-8)1-20-22(17,18)19/h2-5,8,13-14H,1,9H2,(H2,17,18,19)/p-2/t3-,4-,5-,8-/m1/s1
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0.340n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of Gallus gallus AIR carboxylase by CAIR decarboxylation assay


Bioorg Med Chem 17: 794-803 (2009)


Article DOI: 10.1016/j.bmc.2008.11.057
BindingDB Entry DOI: 10.7270/Q2RR204K
More data for this
Ligand-Target Pair
bace2


(Homo sapiens (Human))
BDBM335430
PNG
((3R,6S)-5-amino-3-(2-((3- bromo-1,7-naphthyridin-8...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(Br)cnc23)ncc1F
Show InChI InChI=1S/C22H22BrFN6O2S/c1-21(11-33(31,32)22(2,13-3-4-13)20(25)30-21)15-8-17(27-10-16(15)24)29-19-18-12(5-6-26-19)7-14(23)9-28-18/h5-10,13H,3-4,11H2,1-2H3,(H2,25,30)(H,26,27,29)/t21-,22-/m0/s1
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0.350n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...


US Patent US9732088 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM276787
PNG
(3-bromo-N-{4-fluoro-3-[(5R)-3-imino-2,5-dimethyl-1...)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(Nc2nccc3cc(Br)cnc23)ccc1F
Show InChI InChI=1S/C19H18BrFN6O2S/c1-19(10-30(28,29)27(2)18(22)26-19)14-8-13(3-4-15(14)21)25-17-16-11(5-6-23-17)7-12(20)9-24-16/h3-9H,10H2,1-2H3,(H2,22,26)(H,23,25)/t19-/m0/s1
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0.380n/an/an/an/an/an/a5.0n/a



TBA

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-EISEV...


US Patent US10071998 (2018)

More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50144282
PNG
(4-[(8-Allyl-8-aza-bicyclo[3.2.1]oct-3-ylidene)-(3-...)
Show SMILES CCNC(=O)c1ccc(cc1)C(=C1CC2CCC(C1)N2CC=C)c1cccc(O)c1
Show InChI InChI=1S/C26H30N2O2/c1-3-14-28-22-12-13-23(28)16-21(15-22)25(20-6-5-7-24(29)17-20)18-8-10-19(11-9-18)26(30)27-4-2/h3,5-11,17,22-23,29H,1,4,12-16H2,2H3,(H,27,30)
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0.384n/an/an/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards opioid receptor delta 1


Bioorg Med Chem Lett 14: 2113-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.052
BindingDB Entry DOI: 10.7270/Q21J997Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50050511
PNG
((R)-1-(2-aminoacetyl)pyrrolidin-2-ylboronic acid |...)
Show SMILES NCC(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C6H13BN2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5,11-12H,1-4,8H2/t5-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Tufts University

Curated by ChEMBL


Assay Description
Inhibition of human placental DPP4


J Med Chem 51: 6005-13 (2008)


Article DOI: 10.1021/jm800390n
BindingDB Entry DOI: 10.7270/Q2GM874W
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50364723
PNG
(CHEMBL1951662)
Show SMILES CN(C)c1ccnc2sc3c(ccn(-c4ccc(Br)cc4)c3=O)c12
Show InChI InChI=1S/C18H14BrN3OS/c1-21(2)14-7-9-20-17-15(14)13-8-10-22(18(23)16(13)24-17)12-5-3-11(19)4-6-12/h3-10H,1-2H3
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at rat metabotropic glutamate receptor 1


Bioorg Med Chem Lett 22: 1575-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.131
BindingDB Entry DOI: 10.7270/Q2F19063
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM202473
PNG
(US9546152, example 1)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1nccc(C#N)c1C
Show InChI InChI=1S/C22H22N6O2/c1-15-7-8-18(30-21-16(2)17(13-23)9-10-24-21)14-27(15)22(29)19-5-3-4-6-20(19)28-25-11-12-26-28/h3-6,9-12,15,18H,7-8,14H2,1-2H3/t15-,18-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...


Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50233292
PNG
(CHEMBL4062167)
Show SMILES COC(=O)c1cccnc1N[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H24N6O3/c1-15-9-10-16(26-20-18(22(30)31-2)7-5-11-23-20)14-27(15)21(29)17-6-3-4-8-19(17)28-24-12-13-25-28/h3-8,11-13,15-16H,9-10,14H2,1-2H3,(H,23,26)/t15-,16-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...


Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9665
PNG
(2-(4-{2-[(1-ethylcyclopentyl)(2-hydroxyethyl)carba...)
Show SMILES CCC1(CCCC1)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccc(C)cc1C(=O)N(CCO)C1(CCCC1)c1ccccc1
Show InChI InChI=1S/C41H54N2O5/c1-3-40(21-9-10-22-40)42(25-27-44)38(47)36-16-8-7-13-32(36)19-20-35(46)30-33-18-17-31(2)29-37(33)39(48)43(26-28-45)41(23-11-12-24-41)34-14-5-4-6-15-34/h4-8,13-18,29,35,44-46H,3,9-12,19-28,30H2,1-2H3
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0.400n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...


J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
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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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))
BDBM249091
PNG
(US9453034, 5)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C20H21ClFN5O3S/c1-19(11-31(29,30)20(18(23)26-19)9-27(2)10-20)14-7-13(4-5-15(14)22)25-17(28)16-6-3-12(21)8-24-16/h3-8H,9-11H2,1-2H3,(H2,23,26)(H,25,28)/t19-/m0/s1
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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-EISEVN...


US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50224391
PNG
(9-(4-chlorophenyl)-2,3-dihydro-1H-pyrimido[4'',5''...)
Show SMILES Clc1ccc(cc1)-n1cnc2c(sc3ncc4OCCNc4c23)c1=O
Show InChI InChI=1S/C17H11ClN4O2S/c18-9-1-3-10(4-2-9)22-8-21-14-12-13-11(24-6-5-19-13)7-20-16(12)25-15(14)17(22)23/h1-4,7-8,19H,5-6H2
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0.400n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane


J Med Chem 50: 5550-3 (2007)


Article DOI: 10.1021/jm070590c
BindingDB Entry DOI: 10.7270/Q2D50MQX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase IX


(Homo sapiens (Human))
BDBM50050511
PNG
((R)-1-(2-aminoacetyl)pyrrolidin-2-ylboronic acid |...)
Show SMILES NCC(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C6H13BN2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5,11-12H,1-4,8H2/t5-/m0/s1
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0.410n/an/an/an/an/an/an/an/a



Tufts University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP9 expressed in HEK293T cells


J Med Chem 51: 6005-13 (2008)


Article DOI: 10.1021/jm800390n
BindingDB Entry DOI: 10.7270/Q2GM874W
More data for this
Ligand-Target Pair
bace2


(Homo sapiens (Human))
BDBM335458
PNG
(8-((3-((3R,6S)-5-amino-6- cyclopropyl-3,6-dimethyl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(Br)cnc23)ccc1F
Show InChI InChI=1S/C23H23BrFN5O2S/c1-22(12-33(31,32)23(2,14-3-4-14)21(26)30-22)17-10-16(5-6-18(17)25)29-20-19-13(7-8-27-20)9-15(24)11-28-19/h5-11,14H,3-4,12H2,1-2H3,(H2,26,30)(H,27,29)/t22-,23-/m0/s1
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0.410n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...


US Patent US9732088 (2017)

More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (Human))
BDBM50099066
PNG
(CHEMBL279115 | phorbol 13-acetate 12-myristate)
Show SMILES CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O
Show InChI InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30?,32-,34-,35-,36-/m1/s1
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0.450n/an/an/an/an/an/an/an/a



Georgetotwn University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-phorbol 12,13-dibutyrate (PDBu) binding to human recombinant protein kinase C epsilon


Bioorg Med Chem Lett 11: 955-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00097-x
BindingDB Entry DOI: 10.7270/Q2D799PV
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM276791
PNG
(8-({4-fluoro-3-[(5R)-3-imino-2,5-dimethyl-1,1-diox...)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(Nc2nccc3cc(cnc23)[N+]#[C-])ccc1F
Show InChI InChI=1S/C20H18FN7O2S/c1-20(11-31(29,30)28(3)19(22)27-20)15-9-13(4-5-16(15)21)26-18-17-12(6-7-24-18)8-14(23-2)10-25-17/h4-10H,11H2,1,3H3,(H2,22,27)(H,24,26)/t20-/m0/s1
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US Patent
0.460n/an/an/an/an/an/a5.0n/a



TBA

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-EISEV...


US Patent US10071998 (2018)

More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50062855
PNG
(8-Cyclopentyl-3-ethoxymethyl-1-propyl-3,7-dihydro-...)
Show SMILES CCCn1c(=O)n(COCC)c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O3/c1-3-9-19-15(21)12-14(20(16(19)22)10-23-4-2)18-13(17-12)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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0.493n/an/an/an/an/an/an/an/a



Forschungszentrum Jülich GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]-CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes


J Med Chem 41: 555-63 (1998)


Article DOI: 10.1021/jm9705465
BindingDB Entry DOI: 10.7270/Q2RX9B60
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258901
PNG
(US9499502, 9b)
Show SMILES CC1(C)C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C20H20FN5O3S/c1-19(2)18(23)26-20(3,11-30(19,28)29)14-8-13(5-6-15(14)21)25-17(27)16-7-4-12(9-22)10-24-16/h4-8,10H,11H2,1-3H3,(H2,23,26)(H,25,27)/t20-/m0/s1
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<0.5<-54.0n/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 US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258899
PNG
(US9499502, 9)
Show SMILES CC1(C)C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F
Show InChI InChI=1S/C19H19Cl2FN4O3S/c1-18(2)17(23)26-19(3,9-30(18,28)29)12-7-11(4-5-14(12)22)25-16(27)15-13(21)6-10(20)8-24-15/h4-8H,9H2,1-3H3,(H2,23,26)(H,25,27)/t19-/m0/s1
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<0.5<-54.0n/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 US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM249100
PNG
(US9453034, 12b)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ncc(cc2C(F)F)C#N)ccc1F
Show InChI InChI=1S/C22H21F3N6O3S/c1-21(11-35(33,34)22(20(27)30-21)9-31(2)10-22)15-6-13(3-4-16(15)23)29-19(32)17-14(18(24)25)5-12(7-26)8-28-17/h3-6,8,18H,9-11H2,1-2H3,(H2,27,30)(H,29,32)/t21-/m0/s1
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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-EISEVN...


US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
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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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
Orexin receptor type 2


(Homo sapiens (Human))
BDBM294306
PNG
(US9586950, 1)
Show SMILES COC(=O)c1c(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)nccc1C#N
Show InChI InChI=1S/C23H22N6O4/c1-15-7-8-17(33-21-20(23(31)32-2)16(13-24)9-10-25-21)14-28(15)22(30)18-5-3-4-6-19(18)29-26-11-12-27-29/h3-6,9-12,15,17H,7-8,14H2,1-2H3/t15-,17-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...


Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50224395
PNG
(2,3-dihydro-9-(4-methylphenyl)-1H-pyrimido[4'',5''...)
Show SMILES Cc1ccc(cc1)-n1cnc2c(sc3ncc4OCCNc4c23)c1=O
Show InChI InChI=1S/C18H14N4O2S/c1-10-2-4-11(5-3-10)22-9-21-15-13-14-12(24-7-6-19-14)8-20-17(13)25-16(15)18(22)23/h2-5,8-9,19H,6-7H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane


J Med Chem 50: 5550-3 (2007)


Article DOI: 10.1021/jm070590c
BindingDB Entry DOI: 10.7270/Q2D50MQX
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50224392
PNG
(9-(4-chlorophenyl)-2,3-dihydro-2(S)-methyl-1H-pyri...)
Show SMILES C[C@H]1COc2cnc3sc4c(ncn(-c5ccc(Cl)cc5)c4=O)c3c2N1
Show InChI InChI=1S/C18H13ClN4O2S/c1-9-7-25-12-6-20-17-13(14(12)22-9)15-16(26-17)18(24)23(8-21-15)11-4-2-10(19)3-5-11/h2-6,8-9,22H,7H2,1H3/t9-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane


J Med Chem 50: 5550-3 (2007)


Article DOI: 10.1021/jm070590c
BindingDB Entry DOI: 10.7270/Q2D50MQX
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27072
PNG
((1R,2S,5S)-N-[(1R)-2-cyclobutyl-1-[(2S,6R)-2,9,9-t...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)B1O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O1)C2(C)C)C(C)(C)C)C(C)(C)C)S(C)(=O)=O
Show InChI InChI=1S/C39H68BN5O7S/c1-35(2,3)26(21-44(12)53(13,49)50)41-34(48)43-31(36(4,5)6)33(47)45-20-24-29(38(24,9)10)30(45)32(46)42-28(17-22-15-14-16-22)40-51-27-19-23-18-25(37(23,7)8)39(27,11)52-40/h22-31H,14-21H2,1-13H3,(H,42,46)(H2,41,43,48)/t23?,24-,25?,26+,27+,28-,29-,30-,31+,39-/m0/s1
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0.5 -54.0n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


Bioorg Med Chem Lett 19: 180-3 (2009)


Article DOI: 10.1016/j.bmcl.2008.10.124
BindingDB Entry DOI: 10.7270/Q2SX6BH6
More data for this
Ligand-Target Pair
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