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Compile Data Set for Download or QSAR

Found 257 hits with Last Name = 'tadesse' and Initial = 'd'   
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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317048
PNG
(CHEMBL1097342 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1 |r|
Show InChI InChI=1S/C35H42F2N4O6S/c1-22-6-4-8-30(14-22)48(45,46)40-11-9-38-32(20-40)33(42)31(17-24-15-27(36)19-28(37)16-24)39-34(43)25-12-23(2)13-26(18-25)35(44)41-10-5-7-29(41)21-47-3/h4,6,8,12-16,18-19,29,31-33,38,42H,5,7,9-11,17,20-21H2,1-3H3,(H,39,43)/t29-,31+,32-,33+/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nociceptin receptor


(Homo sapiens (Human))
BDBM303064
PNG
(US9598447, Ref No. FF)
Show SMILES C[C@H]1C[C@H]2C[C@@H](C1)C[C@@H](C2)N1[C@H]2CCC[C@@H]1C[C@@H](C2)n1c2ccccc2nc(c1=O)P(O)(O)=O |r,THB:8:10:17.18.16:12.14.13|
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1n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent




US Patent US9598447 (2017)


BindingDB Entry DOI: 10.7270/Q2P27168
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50392835
PNG
(CHEMBL2151181)
Show SMILES CC#Cc1cncc(c1)-c1cc(Cl)c(s1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:25|
Show InChI InChI=1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(19)16(25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1
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<1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE2 by FRET assay


ACS Med Chem Lett 3: 897-902 (2012)


Article DOI: 10.1021/ml3001165
BindingDB Entry DOI: 10.7270/Q23779SN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317058
PNG
(CHEMBL1097351 | N-((1S,2S)-1-((R)-4-(5-chlorothiop...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1ccc(Cl)s1 |r|
Show InChI InChI=1S/C32H37ClF2N4O6S2/c1-19-10-21(15-22(11-19)32(42)39-8-3-4-25(39)18-45-2)31(41)37-26(14-20-12-23(34)16-24(35)13-20)30(40)27-17-38(9-7-36-27)47(43,44)29-6-5-28(33)46-29/h5-6,10-13,15-16,25-27,30,36,40H,3-4,7-9,14,17-18H2,1-2H3,(H,37,41)/t25-,26+,27-,30+/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317060
PNG
(CHEMBL1097353 | N-((1S,2S)-1-((R)-4-(benzylsulfony...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C35H42F2N4O6S/c1-23-13-26(18-27(14-23)35(44)41-11-6-9-30(41)21-47-2)34(43)39-31(17-25-15-28(36)19-29(37)16-25)33(42)32-20-40(12-10-38-32)48(45,46)22-24-7-4-3-5-8-24/h3-5,7-8,13-16,18-19,30-33,38,42H,6,9-12,17,20-22H2,1-2H3,(H,39,43)/t30-,31+,32-,33+/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317027
PNG
(CHEMBL1097321 | N1-((1S,2S)-3-(3,5-difluorophenyl)...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1 |r|
Show InChI InChI=1S/C35H44F2N4O5S/c1-5-11-40(12-6-2)35(44)27-15-24(4)14-26(20-27)34(43)39-31(19-25-17-28(36)21-29(37)18-25)33(42)32-22-41(13-10-38-32)47(45,46)30-9-7-8-23(3)16-30/h7-9,14-18,20-21,31-33,38,42H,5-6,10-13,19,22H2,1-4H3,(H,39,43)/t31-,32+,33-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317050
PNG
(1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1)N1CCCCS1(=O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C40H45F2N5O7S2/c1-26-9-8-12-35(17-26)56(53,54)46-15-13-43-37(25-46)38(48)36(20-28-18-32(41)24-33(42)19-28)45-40(50)31-21-30(39(49)44-27(2)29-10-4-3-5-11-29)22-34(23-31)47-14-6-7-16-55(47,51)52/h3-5,8-12,17-19,21-24,27,36-38,43,48H,6-7,13-16,20,25H2,1-2H3,(H,44,49)(H,45,50)/t27-,36+,37-,38+/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317051
PNG
(CHEMBL1097345 | N-[(1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1)N1CCCCS1(=O)=O |r|
Show InChI InChI=1S/C33H41F2N5O6S2/c1-3-36-27-17-24(18-28(20-27)40-10-4-5-12-47(40,43)44)33(42)38-30(16-23-14-25(34)19-26(35)15-23)32(41)31-21-39(11-9-37-31)48(45,46)29-8-6-7-22(2)13-29/h6-8,13-15,17-20,30-32,36-37,41H,3-5,9-12,16,21H2,1-2H3,(H,38,42)/t30-,31+,32-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317052
PNG
(CHEMBL1097346 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C31H39F2N5O6S2/c1-5-34-25-15-22(16-26(18-25)37(3)45(4,41)42)31(40)36-28(14-21-12-23(32)17-24(33)13-21)30(39)29-19-38(10-9-35-29)46(43,44)27-8-6-7-20(2)11-27/h6-8,11-13,15-18,28-30,34-35,39H,5,9-10,14,19H2,1-4H3,(H,36,40)/t28-,29+,30-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317055
PNG
(CHEMBL1097348 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C34H40F2N4O6S/c1-22-13-24(18-25(14-22)34(43)40-11-6-7-28(40)21-46-2)33(42)38-30(17-23-15-26(35)19-27(36)16-23)32(41)31-20-39(12-10-37-31)47(44,45)29-8-4-3-5-9-29/h3-5,8-9,13-16,18-19,28,30-32,37,41H,6-7,10-12,17,20-21H2,1-2H3,(H,38,42)/t28-,30+,31-,32+/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317056
PNG
(CHEMBL1097349 | N-((1S,2S)-1-((R)-4-(3-chloropheny...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C34H39ClF2N4O6S/c1-21-11-23(16-24(12-21)34(44)41-9-4-6-28(41)20-47-2)33(43)39-30(15-22-13-26(36)18-27(37)14-22)32(42)31-19-40(10-8-38-31)48(45,46)29-7-3-5-25(35)17-29/h3,5,7,11-14,16-18,28,30-32,38,42H,4,6,8-10,15,19-20H2,1-2H3,(H,39,43)/t28-,30+,31-,32+/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392835
PNG
(CHEMBL2151181)
Show SMILES CC#Cc1cncc(c1)-c1cc(Cl)c(s1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:25|
Show InChI InChI=1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(19)16(25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


ACS Med Chem Lett 3: 897-902 (2012)


Article DOI: 10.1021/ml3001165
BindingDB Entry DOI: 10.7270/Q23779SN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317057
PNG
(CHEMBL1097350 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C33H39F2N5O6S/c1-21-12-23(17-24(13-21)33(43)40-10-5-6-27(40)20-46-2)32(42)38-28(16-22-14-25(34)18-26(35)15-22)31(41)29-19-39(11-9-36-29)47(44,45)30-7-3-4-8-37-30/h3-4,7-8,12-15,17-18,27-29,31,36,41H,5-6,9-11,16,19-20H2,1-2H3,(H,38,42)/t27-,28+,29-,31+/m1/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Cathepsin E


(Homo sapiens (Human))
BDBM50271627
PNG
(CHEMBL507651 | N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoi...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C34H40F2N4O4/c1-4-11-39(12-5-2)33(43)26-14-22(3)13-25(18-26)32(42)38-29(17-24-15-27(35)19-28(36)16-24)31(41)30-34(44)40(21-37-30)20-23-9-7-6-8-10-23/h6-10,13-16,18-19,29-31,37,41H,4-5,11-12,17,20-21H2,1-3H3,(H,38,42)/t29-,30-,31-/m0/s1
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of cathepsin E


Bioorg Med Chem Lett 18: 3236-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.050
BindingDB Entry DOI: 10.7270/Q2PZ58MR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317059
PNG
(CHEMBL1097352 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cn(C)cn1 |r|
Show InChI InChI=1S/C32H40F2N6O6S/c1-20-9-22(14-23(10-20)32(43)40-7-4-5-26(40)18-46-3)31(42)37-27(13-21-11-24(33)15-25(34)12-21)30(41)28-16-39(8-6-35-28)47(44,45)29-17-38(2)19-36-29/h9-12,14-15,17,19,26-28,30,35,41H,4-8,13,16,18H2,1-3H3,(H,37,42)/t26-,27+,28-,30+/m1/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM303069
PNG
(US9598447, Ref No. PP)
Show SMILES CCOP(=O)(OCC)\C=C\c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H](C2)N3[C@@H]2C[C@H]3C[C@H](C)C[C@H](C3)C2)c1=O |r,THB:28:27:19.20.26:22.24.23|
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2.5n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent




US Patent US9598447 (2017)


BindingDB Entry DOI: 10.7270/Q2P27168
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM303069
PNG
(US9598447, Ref No. PP)
Show SMILES CCOP(=O)(OCC)\C=C\c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H](C2)N3[C@@H]2C[C@H]3C[C@H](C)C[C@H](C3)C2)c1=O |r,THB:28:27:19.20.26:22.24.23|
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2.62n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent




US Patent US9598447 (2017)


BindingDB Entry DOI: 10.7270/Q2P27168
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM303068
PNG
(US9598447, Ref No. OO)
Show SMILES C[C@H]1C[C@H]2C[C@@H](C1)C[C@@H](C2)N1[C@H]2CCC[C@@H]1C[C@@H](C2)n1c2ccccc2nc(NCCP(O)(O)=O)c1=O |r,THB:8:10:17.18.16:12.14.13|
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2.92n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent




US Patent US9598447 (2017)


BindingDB Entry DOI: 10.7270/Q2P27168
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317025
PNG
(CHEMBL1097319 | N'-{(1S,2S)-1-(3,5-difluorobenzyl)...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C34H42F2N4O5S/c1-4-12-39(13-5-2)34(43)26-16-23(3)15-25(20-26)33(42)38-30(19-24-17-27(35)21-28(36)18-24)32(41)31-22-40(14-11-37-31)46(44,45)29-9-7-6-8-10-29/h6-10,15-18,20-21,30-32,37,41H,4-5,11-14,19,22H2,1-3H3,(H,38,42)/t30-,31+,32-/m0/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317049
PNG
(CHEMBL1097343 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES COC[C@H]1CCCN1C(=O)CCCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1 |r|
Show InChI InChI=1S/C31H42F2N4O6S/c1-21-6-3-8-26(14-21)44(41,42)36-13-11-34-28(19-36)31(40)27(17-22-15-23(32)18-24(33)16-22)35-29(38)9-4-10-30(39)37-12-5-7-25(37)20-43-2/h3,6,8,14-16,18,25,27-28,31,34,40H,4-5,7,9-13,17,19-20H2,1-2H3,(H,35,38)/t25-,27+,28-,31+/m1/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317037
PNG
(CHEMBL1097331 | N1-((1S,2S)-3-(3,5-difluorophenyl)...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cnc(C)n1C |r|
Show InChI InChI=1S/C33H44F2N6O5S/c1-6-9-40(10-7-2)33(44)25-13-21(3)12-24(17-25)32(43)38-28(16-23-14-26(34)18-27(35)15-23)31(42)29-20-41(11-8-36-29)47(45,46)30-19-37-22(4)39(30)5/h12-15,17-19,28-29,31,36,42H,6-11,16,20H2,1-5H3,(H,38,43)/t28-,29+,31-/m0/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50271626
PNG
(CHEMBL509210 | N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxop...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)34(44)27-16-23(3)15-26(20-27)33(43)39-30(19-25-17-28(36)21-29(37)18-25)32(42)31-35(45)41(14-11-38-31)22-24-9-7-6-8-10-24/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/t30-,31-,32-/m0/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nociceptin receptor


(Homo sapiens (Human))
BDBM303071
PNG
(US9598447, Ref No. TT)
Show SMILES C[C@H]1C[C@H]2C[C@@H](C1)C[C@@H](C2)N1[C@H]2CCC[C@@H]1C[C@@H](C2)n1c2ccccc2nc(CCP(O)(O)=O)c1=O |r,THB:8:10:17.18.16:12.14.13|
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3.40n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent




US Patent US9598447 (2017)


BindingDB Entry DOI: 10.7270/Q2P27168
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317026
PNG
(CHEMBL1097320 | N1-((1S,2S)-3-(3,5-difluorophenyl)...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1ccccc1C |r|
Show InChI InChI=1S/C35H44F2N4O5S/c1-5-12-40(13-6-2)35(44)27-16-23(3)15-26(20-27)34(43)39-30(19-25-17-28(36)21-29(37)18-25)33(42)31-22-41(14-11-38-31)47(45,46)32-10-8-7-9-24(32)4/h7-10,15-18,20-21,30-31,33,38,42H,5-6,11-14,19,22H2,1-4H3,(H,39,43)/t30-,31+,33-/m0/s1
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5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50317048
PNG
(CHEMBL1097342 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1 |r|
Show InChI InChI=1S/C35H42F2N4O6S/c1-22-6-4-8-30(14-22)48(45,46)40-11-9-38-32(20-40)33(42)31(17-24-15-27(36)19-28(37)16-24)39-34(43)25-12-23(2)13-26(18-25)35(44)41-10-5-7-29(41)21-47-3/h4,6,8,12-16,18-19,29,31-33,38,42H,5,7,9-11,17,20-21H2,1-3H3,(H,39,43)/t29-,31+,32-,33+/m1/s1
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5.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE2


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM303070
PNG
(US9598447, Ref No. QQ)
Show SMILES C[C@H]1C[C@H]2C[C@@H](C1)C[C@@H](C2)N1[C@H]2CCC[C@@H]1C[C@@H](C2)n1c2ccccc2nc(\C=C\P(O)(O)=O)c1=O |r,THB:8:10:17.18.16:12.14.13|
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5.49n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent




US Patent US9598447 (2017)


BindingDB Entry DOI: 10.7270/Q2P27168
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM303074
PNG
(US9598447, Ref No. XX)
Show SMILES C[C@H]1C[C@H]2C[C@@H](C1)C[C@@H](C2)N1[C@H]2CCC[C@@H]1C[C@@H](C2)n1c2ccccc2nc(N2CCC(=CC2)P(C)(O)=O)c1=O |r,c:36,THB:8:10:17.18.16:12.14.13|
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6.34n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent




US Patent US9598447 (2017)


BindingDB Entry DOI: 10.7270/Q2P27168
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317030
PNG
(CHEMBL1097324 | N1-((1S,2S)-1-((R)-4-(3-chlorophen...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C34H41ClF2N4O5S/c1-4-10-40(11-5-2)34(44)25-14-22(3)13-24(18-25)33(43)39-30(17-23-15-27(36)20-28(37)16-23)32(42)31-21-41(12-9-38-31)47(45,46)29-8-6-7-26(35)19-29/h6-8,13-16,18-20,30-32,38,42H,4-5,9-12,17,21H2,1-3H3,(H,39,43)/t30-,31+,32-/m0/s1
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7n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317038
PNG
(CHEMBL1097332 | N1-((1S,2S)-3-(3,5-difluorophenyl)...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cn(C)cn1 |r|
Show InChI InChI=1S/C32H42F2N6O5S/c1-5-8-39(9-6-2)32(43)24-12-21(3)11-23(16-24)31(42)37-27(15-22-13-25(33)17-26(34)14-22)30(41)28-18-40(10-7-35-28)46(44,45)29-19-38(4)20-36-29/h11-14,16-17,19-20,27-28,30,35,41H,5-10,15,18H2,1-4H3,(H,37,42)/t27-,28+,30-/m0/s1
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7n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317061
PNG
(CHEMBL1097354 | N-((1S,2S)-1-((R)-4-(cyclopropylsu...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C31H40F2N4O6S/c1-19-10-21(15-22(11-19)31(40)37-8-3-4-25(37)18-43-2)30(39)35-27(14-20-12-23(32)16-24(33)13-20)29(38)28-17-36(9-7-34-28)44(41,42)26-5-6-26/h10-13,15-16,25-29,34,38H,3-9,14,17-18H2,1-2H3,(H,35,39)/t25-,27+,28-,29+/m1/s1
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7n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM303065
PNG
(US9598447, Ref No. HH)
Show SMILES OP(O)(=O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H](C2)N3[C@@H]2C[C@H]3CCC[C@H](C3)C2)c1=O |r,THB:22:21:13.14.20:16.18.17|
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7.51n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent




US Patent US9598447 (2017)


BindingDB Entry DOI: 10.7270/Q2P27168
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392836
PNG
(CHEMBL2151141)
Show SMILES CC#Cc1cncc(c1)-c1csc(c1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:24|
Show InChI InChI=1S/C18H18N4OS/c1-4-5-12-6-13(10-20-9-12)14-7-15(24-11-14)18(2)8-16(23)22(3)17(19)21-18/h6-7,9-11H,8H2,1-3H3,(H2,19,21)/t18-/m0/s1
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7.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


ACS Med Chem Lett 3: 897-902 (2012)


Article DOI: 10.1021/ml3001165
BindingDB Entry DOI: 10.7270/Q23779SN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392837
PNG
(CHEMBL2151182)
Show SMILES CC#Cc1cncc(c1)-c1cc(c(Cl)s1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:25|
Show InChI InChI=1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(16(19)25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1
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8n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


ACS Med Chem Lett 3: 897-902 (2012)


Article DOI: 10.1021/ml3001165
BindingDB Entry DOI: 10.7270/Q23779SN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317039
PNG
(CHEMBL1097333 | N1-((1S,2S)-3-(3,5-difluorophenyl)...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccs1 |r|
Show InChI InChI=1S/C32H40F2N4O5S2/c1-4-9-37(10-5-2)32(41)24-14-21(3)13-23(18-24)31(40)36-27(17-22-15-25(33)19-26(34)16-22)30(39)28-20-38(11-8-35-28)45(42,43)29-7-6-12-44-29/h6-7,12-16,18-19,27-28,30,35,39H,4-5,8-11,17,20H2,1-3H3,(H,36,40)/t27-,28+,30-/m0/s1
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8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317040
PNG
(CHEMBL1097334 | N1-((1S,2S)-3-(3,5-difluorophenyl)...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1ccncc1 |r|
Show InChI InChI=1S/C33H41F2N5O5S/c1-4-11-39(12-5-2)33(43)25-15-22(3)14-24(19-25)32(42)38-29(18-23-16-26(34)20-27(35)17-23)31(41)30-21-40(13-10-37-30)46(44,45)28-6-8-36-9-7-28/h6-9,14-17,19-20,29-31,37,41H,4-5,10-13,18,21H2,1-3H3,(H,38,42)/t29-,30+,31-/m0/s1
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10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM303072
PNG
(US9598447, Ref No. VV)
Show SMILES CC1(C)[C@@H]2CC1[C@H](CCN1[C@H]3CCC[C@@H]1C[C@@H](C3)n1c3ccccc3nc(c1=O)P(O)(O)=O)CC2 |r,THB:8:9:16.17.15:11.13.12|
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11.1n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent




US Patent US9598447 (2017)


BindingDB Entry DOI: 10.7270/Q2P27168
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM303073
PNG
(US9598447, Ref No. WW)
Show SMILES C[C@H]1C[C@H]2C[C@@H](C1)C[C@@H](C2)N1[C@H]2CCC[C@@H]1C[C@@H](C2)n1c2ccccc2nc(c1=O)P(O)(=O)OCOC(=O)c1ccccc1 |r,THB:8:10:17.18.16:12.14.13|
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12.2n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent




US Patent US9598447 (2017)


BindingDB Entry DOI: 10.7270/Q2P27168
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317062
PNG
(CHEMBL1097355 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(C)(=O)=O |r|
Show InChI InChI=1S/C29H38F2N4O6S/c1-18-9-20(14-21(10-18)29(38)35-7-4-5-24(35)17-41-2)28(37)33-25(13-19-11-22(30)15-23(31)12-19)27(36)26-16-34(8-6-32-26)42(3,39)40/h9-12,14-15,24-27,32,36H,4-8,13,16-17H2,1-3H3,(H,33,37)/t24-,25+,26-,27+/m1/s1
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13n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317053
PNG
(1-butyl-N-((1S,2S)-3-(3,5-difluorophenyl)-1-hydrox...)
Show SMILES CCCCN1CC(CC1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1 |r|
Show InChI InChI=1S/C29H38F2N4O5S/c1-3-4-9-34-17-21(15-27(34)36)29(38)33-25(14-20-12-22(30)16-23(31)13-20)28(37)26-18-35(10-8-32-26)41(39,40)24-7-5-6-19(2)11-24/h5-7,11-13,16,21,25-26,28,32,37H,3-4,8-10,14-15,17-18H2,1-2H3,(H,33,38)/t21?,25-,26+,28-/m0/s1
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14n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317032
PNG
(CHEMBL1097326 | N1-((1S,2S)-3-(3,5-difluorophenyl)...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(OC)c1 |r|
Show InChI InChI=1S/C35H44F2N4O6S/c1-5-11-40(12-6-2)35(44)26-15-23(3)14-25(19-26)34(43)39-31(18-24-16-27(36)20-28(37)17-24)33(42)32-22-41(13-10-38-32)48(45,46)30-9-7-8-29(21-30)47-4/h7-9,14-17,19-21,31-33,38,42H,5-6,10-13,18,22H2,1-4H3,(H,39,43)/t31-,32+,33-/m0/s1
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20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM303067
PNG
(US9598447, Ref No. MM)
Show SMILES OP(O)(=O)CCNc1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H](C2)N3[C@@H]2C[C@H]3CCC[C@H](C3)C2)c1=O |r,THB:25:24:16.17.23:19.21.20|
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24.1n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent




US Patent US9598447 (2017)


BindingDB Entry DOI: 10.7270/Q2P27168
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM303064
PNG
(US9598447, Ref No. FF)
Show SMILES C[C@H]1C[C@H]2C[C@@H](C1)C[C@@H](C2)N1[C@H]2CCC[C@@H]1C[C@@H](C2)n1c2ccccc2nc(c1=O)P(O)(O)=O |r,THB:8:10:17.18.16:12.14.13|
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28.3n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent




US Patent US9598447 (2017)


BindingDB Entry DOI: 10.7270/Q2P27168
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM303063
PNG
(US9598447, Ref No. DD)
Show SMILES OP(O)(=O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H](C2)N3C2CCCCCCC2)c1=O |r,THB:22:21:13.14.20:16.18.17|
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29.3n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent




US Patent US9598447 (2017)


BindingDB Entry DOI: 10.7270/Q2P27168
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM303069
PNG
(US9598447, Ref No. PP)
Show SMILES CCOP(=O)(OCC)\C=C\c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H](C2)N3[C@@H]2C[C@H]3C[C@H](C)C[C@H](C3)C2)c1=O |r,THB:28:27:19.20.26:22.24.23|
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29.8n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent




US Patent US9598447 (2017)


BindingDB Entry DOI: 10.7270/Q2P27168
More data for this
Ligand-Target Pair
Cathepsin E


(Homo sapiens (Human))
BDBM50271626
PNG
(CHEMBL509210 | N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxop...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)34(44)27-16-23(3)15-26(20-27)33(43)39-30(19-25-17-28(36)21-29(37)18-25)32(42)31-35(45)41(14-11-38-31)22-24-9-7-6-8-10-24/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/t30-,31-,32-/m0/s1
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30n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of cathepsin E


Bioorg Med Chem Lett 18: 3236-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.050
BindingDB Entry DOI: 10.7270/Q2PZ58MR
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM303061
PNG
(US9598447, Ref No. AA)
Show SMILES CCOP(=O)(OCC)c1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C23CC4CC2CC(C3)C4)c1=O |r,TLB:28:27:32:29.30,THB:25:24:17.18.23:20.21,28:29:32:33.27.26,30:31:29.28:26|
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31.5n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent




US Patent US9598447 (2017)


BindingDB Entry DOI: 10.7270/Q2P27168
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50271627
PNG
(CHEMBL507651 | N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoi...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C34H40F2N4O4/c1-4-11-39(12-5-2)33(43)26-14-22(3)13-25(18-26)32(42)38-29(17-24-15-27(35)19-28(36)16-24)31(41)30-34(44)40(21-37-30)20-23-9-7-6-8-10-23/h6-10,13-16,18-19,29-31,37,41H,4-5,11-12,17,20-21H2,1-3H3,(H,38,42)/t29-,30-,31-/m0/s1
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32n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 18: 3236-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.050
BindingDB Entry DOI: 10.7270/Q2PZ58MR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392838
PNG
(CHEMBL2151179)
Show SMILES CC#Cc1cncc(c1)-c1ccc(s1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:24|
Show InChI InChI=1S/C18H18N4OS/c1-4-5-12-8-13(11-20-10-12)14-6-7-15(24-14)18(2)9-16(23)22(3)17(19)21-18/h6-8,10-11H,9H2,1-3H3,(H2,19,21)/t18-/m0/s1
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33n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


ACS Med Chem Lett 3: 897-902 (2012)


Article DOI: 10.1021/ml3001165
BindingDB Entry DOI: 10.7270/Q23779SN
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM303073
PNG
(US9598447, Ref No. WW)
Show SMILES C[C@H]1C[C@H]2C[C@@H](C1)C[C@@H](C2)N1[C@H]2CCC[C@@H]1C[C@@H](C2)n1c2ccccc2nc(c1=O)P(O)(=O)OCOC(=O)c1ccccc1 |r,THB:8:10:17.18.16:12.14.13|
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37.9n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent




US Patent US9598447 (2017)


BindingDB Entry DOI: 10.7270/Q2P27168
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317031
PNG
(CHEMBL1097325 | N1-((1S,2S)-1-((R)-4-(4-chlorophen...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C34H41ClF2N4O5S/c1-4-11-40(12-5-2)34(44)25-15-22(3)14-24(19-25)33(43)39-30(18-23-16-27(36)20-28(37)17-23)32(42)31-21-41(13-10-38-31)47(45,46)29-8-6-26(35)7-9-29/h6-9,14-17,19-20,30-32,38,42H,4-5,10-13,18,21H2,1-3H3,(H,39,43)/t30-,31+,32-/m0/s1
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42n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
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