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Compile Data Set for Download or QSAR

Found 40 hits from Beijing Institute of Pharmacology and Toxicology   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM16034
PNG
(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using Eu-CEVNLDAEFK-Qsy7 as substrate by HTRF assay


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16034
PNG
(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1
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n/an/a 4.5n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in CHO cells co-transfected with human APP with Swedish mutation assessed as amyloid beta1-40 secreti...


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50070942
PNG
((-)-Epigallocatechin gallate | (-)-Epigallocatechi...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
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n/an/a 7.60n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using Eu-CEVNLDAEFK-Qsy7 as substrate by HTRF assay


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50055889
PNG
(CHEMBL3317913)
Show SMILES O=C(N1CCN(CC1)C(=O)c1cccs1)c1csc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C23H20N4O3S2/c28-21-18-5-2-1-4-17(18)19(24-25-21)13-16-12-15(14-32-16)22(29)26-7-9-27(10-8-26)23(30)20-6-3-11-31-20/h1-6,11-12,14H,7-10,13H2,(H,25,28)
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n/an/a 11n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 24: 3739-43 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.001
BindingDB Entry DOI: 10.7270/Q2125VBB
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16034
PNG
(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 proteolytic activity


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16034
PNG
(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16034
PNG
(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1
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n/an/a 29n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in HEK293T cells co-transfected APP with NFEV mutation at proteolytic site by sAPP_NF cell based assay


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50055890
PNG
(CHEMBL3317912)
Show SMILES O=C(N1CCN(CC1)C(=O)c1ccc2OCOc2c1)c1csc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C26H22N4O5S/c31-24-20-4-2-1-3-19(20)21(27-28-24)13-18-11-17(14-36-18)26(33)30-9-7-29(8-10-30)25(32)16-5-6-22-23(12-16)35-15-34-22/h1-6,11-12,14H,7-10,13,15H2,(H,28,31)
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n/an/a 40n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 24: 3739-43 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.001
BindingDB Entry DOI: 10.7270/Q2125VBB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50055887
PNG
(CHEMBL3317917)
Show SMILES O=C(N1CCN(CC1)C(=O)c1ccccn1)c1csc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C24H21N5O3S/c30-22-19-6-2-1-5-18(19)21(26-27-22)14-17-13-16(15-33-17)23(31)28-9-11-29(12-10-28)24(32)20-7-3-4-8-25-20/h1-8,13,15H,9-12,14H2,(H,27,30)
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n/an/a 46n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 24: 3739-43 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.001
BindingDB Entry DOI: 10.7270/Q2125VBB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50055891
PNG
(CHEMBL3317909)
Show SMILES Brc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1csc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C25H21BrN4O3S/c26-18-7-5-16(6-8-18)24(32)29-9-11-30(12-10-29)25(33)17-13-19(34-15-17)14-22-20-3-1-2-4-21(20)23(31)28-27-22/h1-8,13,15H,9-12,14H2,(H,28,31)
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n/an/a 72n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 24: 3739-43 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.001
BindingDB Entry DOI: 10.7270/Q2125VBB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50055884
PNG
(CHEMBL3317900)
Show SMILES CCC(=O)N1CCN(CC1)C(=O)c1csc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C21H22N4O3S/c1-2-19(26)24-7-9-25(10-8-24)21(28)14-11-15(29-13-14)12-18-16-5-3-4-6-17(16)20(27)23-22-18/h3-6,11,13H,2,7-10,12H2,1H3,(H,23,27)
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n/an/a 79n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 24: 3739-43 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.001
BindingDB Entry DOI: 10.7270/Q2125VBB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 85n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 24: 3739-43 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.001
BindingDB Entry DOI: 10.7270/Q2125VBB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50055886
PNG
(CHEMBL3317906)
Show SMILES O=C(N1CCN(CC1)C(=O)c1ccc(cc1)C#N)c1csc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C26H21N5O3S/c27-15-17-5-7-18(8-6-17)25(33)30-9-11-31(12-10-30)26(34)19-13-20(35-16-19)14-23-21-3-1-2-4-22(21)24(32)29-28-23/h1-8,13,16H,9-12,14H2,(H,29,32)
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n/an/a 86n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 24: 3739-43 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.001
BindingDB Entry DOI: 10.7270/Q2125VBB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50055885
PNG
(CHEMBL3317902)
Show SMILES COc1ccc(CC(=O)N2CCN(CC2)C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)cc1
Show InChI InChI=1S/C27H26N4O4S/c1-35-20-8-6-18(7-9-20)14-25(32)30-10-12-31(13-11-30)27(34)19-15-21(36-17-19)16-24-22-4-2-3-5-23(22)26(33)29-28-24/h2-9,15,17H,10-14,16H2,1H3,(H,29,33)
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n/an/a 95n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 24: 3739-43 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.001
BindingDB Entry DOI: 10.7270/Q2125VBB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50055865
PNG
(CHEMBL3317897)
Show SMILES O=C(C1CC1)N1CCN(CC1)C(=O)c1csc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C22H22N4O3S/c27-20-18-4-2-1-3-17(18)19(23-24-20)12-16-11-15(13-30-16)22(29)26-9-7-25(8-10-26)21(28)14-5-6-14/h1-4,11,13-14H,5-10,12H2,(H,24,27)
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n/an/a 105n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 24: 3739-43 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.001
BindingDB Entry DOI: 10.7270/Q2125VBB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50055888
PNG
(CHEMBL3317916)
Show SMILES O=C(N1CCN(CC1)C(=O)c1ccncc1)c1csc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C24H21N5O3S/c30-22-20-4-2-1-3-19(20)21(26-27-22)14-18-13-17(15-33-18)24(32)29-11-9-28(10-12-29)23(31)16-5-7-25-8-6-16/h1-8,13,15H,9-12,14H2,(H,27,30)
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n/an/a 108n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 24: 3739-43 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.001
BindingDB Entry DOI: 10.7270/Q2125VBB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50055883
PNG
(CHEMBL3317899)
Show SMILES CC(=O)N1CCN(CC1)C(=O)c1csc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C20H20N4O3S/c1-13(25)23-6-8-24(9-7-23)20(27)14-10-15(28-12-14)11-18-16-4-2-3-5-17(16)19(26)22-21-18/h2-5,10,12H,6-9,11H2,1H3,(H,22,26)
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n/an/a 124n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 24: 3739-43 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.001
BindingDB Entry DOI: 10.7270/Q2125VBB
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50070942
PNG
((-)-Epigallocatechin gallate | (-)-Epigallocatechi...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of BACE1 using Rh-EVNLDAEFK-Quencher as substrate


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50364303
PNG
(CHEMBL1952315)
Show SMILES OCCN(CCO)c1ccc(NC(=O)c2cnc3cc(Cl)cc(Cl)c3c2O)cc1
Show InChI InChI=1S/C20H19Cl2N3O4/c21-12-9-16(22)18-17(10-12)23-11-15(19(18)28)20(29)24-13-1-3-14(4-2-13)25(5-7-26)6-8-27/h1-4,9-11,26-27H,5-8H2,(H,23,28)(H,24,29)
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n/an/a 2.27E+3n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using Eu-CEVNLDAEFK-Qsy7 as substrate by HTRF assay


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50364304
PNG
(CHEMBL1952316)
Show SMILES CSc1ccc2c(O)c(cnc2c1)C(=O)Nc1ccc(cc1)N(CCO)CCO
Show InChI InChI=1S/C21H23N3O4S/c1-29-16-6-7-17-19(12-16)22-13-18(20(17)27)21(28)23-14-2-4-15(5-3-14)24(8-10-25)9-11-26/h2-7,12-13,25-26H,8-11H2,1H3,(H,22,27)(H,23,28)
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n/an/a 2.81E+3n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using Eu-CEVNLDAEFK-Qsy7 as substrate by HTRF assay


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50364305
PNG
(CHEMBL1952317)
Show SMILES CSc1cccc2c(O)c(cnc12)C(=O)Nc1ccc(cc1)N(CCO)CCO
Show InChI InChI=1S/C21H23N3O4S/c1-29-18-4-2-3-16-19(18)22-13-17(20(16)27)21(28)23-14-5-7-15(8-6-14)24(9-11-25)10-12-26/h2-8,13,25-26H,9-12H2,1H3,(H,22,27)(H,23,28)
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n/an/a 3.84E+3n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using Eu-CEVNLDAEFK-Qsy7 as substrate by HTRF assay


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens)
BDBM50325136
PNG
(CHEMBL1222668 | N-(4,5-diphenyl-1,3-selenazol-2-yl...)
Show SMILES Oc1ccc(cc1O)C(=O)Nc1nc(c([se]1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C22H16N2O3Se/c25-17-12-11-16(13-18(17)26)21(27)24-22-23-19(14-7-3-1-4-8-14)20(28-22)15-9-5-2-6-10-15/h1-13,25-26H,(H,23,24,27)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens)
BDBM50325138
PNG
(CHEMBL1222737 | N-(5-butyl-4-(4-hydroxyphenyl)-1,3...)
Show SMILES CCCCc1[se]c(NC(=O)c2cc(O)c(O)c(O)c2)nc1-c1ccc(O)cc1
Show InChI InChI=1S/C20H20N2O5Se/c1-2-3-4-16-17(11-5-7-13(23)8-6-11)21-20(28-16)22-19(27)12-9-14(24)18(26)15(25)10-12/h5-10,23-26H,2-4H2,1H3,(H,21,22,27)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50325128
PNG
(CHEMBL1222665 | N-(5-benzyl-4-(4-methoxyphenyl)-1,...)
Show SMILES COc1ccc(cc1)-c1nc(NC(=O)c2cc(OC)c(OC)c(OC)c2)[se]c1Cc1ccccc1
Show InChI InChI=1S/C27H26N2O5Se/c1-31-20-12-10-18(11-13-20)24-23(14-17-8-6-5-7-9-17)35-27(28-24)29-26(30)19-15-21(32-2)25(34-4)22(16-19)33-3/h5-13,15-16H,14H2,1-4H3,(H,28,29,30)
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n/an/a 2.50E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of CETP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50325129
PNG
(CHEMBL1222667 | N-(5-benzyl-4-(4-hydroxyphenyl)-1,...)
Show SMILES CCCCCC(=O)Nc1nc(c(Cc2ccccc2)[se]1)-c1ccc(O)cc1
Show InChI InChI=1S/C22H24N2O2Se/c1-2-3-5-10-20(26)23-22-24-21(17-11-13-18(25)14-12-17)19(27-22)15-16-8-6-4-7-9-16/h4,6-9,11-14,25H,2-3,5,10,15H2,1H3,(H,23,24,26)
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n/an/a 2.50E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of CETP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens)
BDBM50325137
PNG
(CHEMBL1222733 | N-(4,5-diphenyl-1,3-selenazol-2-yl...)
Show SMILES Oc1cc(cc(O)c1O)C(=O)Nc1nc(c([se]1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C22H16N2O4Se/c25-16-11-15(12-17(26)19(16)27)21(28)24-22-23-18(13-7-3-1-4-8-13)20(29-22)14-9-5-2-6-10-14/h1-12,25-27H,(H,23,24,28)
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n/an/a 2.50E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50325127
PNG
(CHEMBL1222598 | N-(5-benzyl-4-(4-methoxyphenyl)-1,...)
Show SMILES COc1ccc(cc1)-c1nc(NC(=O)c2ccc(OC)c(OC)c2)[se]c1Cc1ccccc1
Show InChI InChI=1S/C26H24N2O4Se/c1-30-20-12-9-18(10-13-20)24-23(15-17-7-5-4-6-8-17)33-26(27-24)28-25(29)19-11-14-21(31-2)22(16-19)32-3/h4-14,16H,15H2,1-3H3,(H,27,28,29)
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n/an/a 3.00E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of CETP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens)
BDBM50325135
PNG
(CHEMBL1222666 | N-(5-benzyl-4-(4-hydroxyphenyl)-1,...)
Show SMILES Oc1ccc(cc1)-c1nc(NC(=O)c2cc(O)c(O)c(O)c2)[se]c1Cc1ccccc1
Show InChI InChI=1S/C23H18N2O5Se/c26-16-8-6-14(7-9-16)20-19(10-13-4-2-1-3-5-13)31-23(24-20)25-22(30)15-11-17(27)21(29)18(28)12-15/h1-9,11-12,26-29H,10H2,(H,24,25,30)
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n/an/a 3.20E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens)
BDBM50325130
PNG
(CHEMBL1222504 | N-(5-ethyl-4-(4-hydroxyphenyl)-1,3...)
Show SMILES CCc1[se]c(NC(=O)c2cc(O)c(O)c(O)c2)nc1-c1ccc(O)cc1
Show InChI InChI=1S/C18H16N2O5Se/c1-2-14-15(9-3-5-11(21)6-4-9)19-18(26-14)20-17(25)10-7-12(22)16(24)13(23)8-10/h3-8,21-24H,2H2,1H3,(H,19,20,25)
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n/an/a 3.20E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens)
BDBM50325133
PNG
(CHEMBL1222599 | N-(5-benzyl-4-(4-hydroxyphenyl)-1,...)
Show SMILES Oc1ccc(cc1)-c1nc(NC(=O)c2ccc(O)c(O)c2)[se]c1Cc1ccccc1
Show InChI InChI=1S/C23H18N2O4Se/c26-17-9-6-15(7-10-17)21-20(12-14-4-2-1-3-5-14)30-23(24-21)25-22(29)16-8-11-18(27)19(28)13-16/h1-11,13,26-28H,12H2,(H,24,25,29)
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n/an/a 3.50E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens)
BDBM50325129
PNG
(CHEMBL1222667 | N-(5-benzyl-4-(4-hydroxyphenyl)-1,...)
Show SMILES CCCCCC(=O)Nc1nc(c(Cc2ccccc2)[se]1)-c1ccc(O)cc1
Show InChI InChI=1S/C22H24N2O2Se/c1-2-3-5-10-20(26)23-22-24-21(17-11-13-18(25)14-12-17)19(27-22)15-16-8-6-4-7-9-16/h4,6-9,11-14,25H,2-3,5,10,15H2,1H3,(H,23,24,26)
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n/an/a 6.00E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens)
BDBM50325132
PNG
(4-chloro-N-(5-ethyl-4-(4-hydroxyphenyl)-1,3-selena...)
Show SMILES CCc1[se]c(NC(=O)c2ccc(Cl)cc2)nc1-c1ccc(O)cc1
Show InChI InChI=1S/C18H15ClN2O2Se/c1-2-15-16(11-5-9-14(22)10-6-11)20-18(24-15)21-17(23)12-3-7-13(19)8-4-12/h3-10,22H,2H2,1H3,(H,20,21,23)
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n/an/a 6.00E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens)
BDBM50325139
PNG
(CHEMBL1222814 | N-(5-butyl-4-(4-hydroxyphenyl)-1,3...)
Show SMILES CCCCc1[se]c(NC(C)=O)nc1-c1ccc(O)cc1
Show InChI InChI=1S/C15H18N2O2Se/c1-3-4-5-13-14(11-6-8-12(19)9-7-11)17-15(20-13)16-10(2)18/h6-9,19H,3-5H2,1-2H3,(H,16,17,18)
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n/an/a 6.00E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens)
BDBM50325140
PNG
(CHEMBL1222815 | N-(5-butyl-4-(4-hydroxyphenyl)-1,3...)
Show SMILES CCCCc1[se]c(NC(=O)c2ccc(Cl)cc2)nc1-c1ccc(O)cc1
Show InChI InChI=1S/C20H19ClN2O2Se/c1-2-3-4-17-18(13-7-11-16(24)12-8-13)22-20(26-17)23-19(25)14-5-9-15(21)10-6-14/h5-12,24H,2-4H2,1H3,(H,22,23,25)
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n/an/a 6.00E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens)
BDBM50325127
PNG
(CHEMBL1222598 | N-(5-benzyl-4-(4-methoxyphenyl)-1,...)
Show SMILES COc1ccc(cc1)-c1nc(NC(=O)c2ccc(OC)c(OC)c2)[se]c1Cc1ccccc1
Show InChI InChI=1S/C26H24N2O4Se/c1-30-20-12-9-18(10-13-20)24-23(15-17-7-5-4-6-8-17)33-26(27-24)28-25(29)19-11-14-21(31-2)22(16-19)32-3/h4-14,16H,15H2,1-3H3,(H,27,28,29)
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n/an/a 8.00E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens)
BDBM50325142
PNG
(CHEMBL1222817 | N-(5-butyl-4-(4-methoxyphenyl)-1,3...)
Show SMILES CCCCc1[se]c(NC(=O)c2ccc(OC)c(OC)c2)nc1-c1ccc(OC)cc1
Show InChI InChI=1S/C23H26N2O4Se/c1-5-6-7-20-21(15-8-11-17(27-2)12-9-15)24-23(30-20)25-22(26)16-10-13-18(28-3)19(14-16)29-4/h8-14H,5-7H2,1-4H3,(H,24,25,26)
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n/an/a 8.00E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens)
BDBM50325134
PNG
(CHEMBL1222600 | N-(5-benzyl-4-(4-methoxyphenyl)-1,...)
Show SMILES COc1ccc(cc1)-c1nc(NC(=O)c2ccc(cc2)[N+]([O-])=O)[se]c1Cc1ccccc1
Show InChI InChI=1S/C24H19N3O4Se/c1-31-20-13-9-17(10-14-20)22-21(15-16-5-3-2-4-6-16)32-24(25-22)26-23(28)18-7-11-19(12-8-18)27(29)30/h2-14H,15H2,1H3,(H,25,26,28)
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n/an/a 8.50E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens)
BDBM50325131
PNG
(CHEMBL1222505 | N-(5-ethyl-4-(4-methoxyphenyl)-1,3...)
Show SMILES CCc1[se]c(NC(=O)c2ccc(OC)c(OC)c2)nc1-c1ccc(OC)cc1
Show InChI InChI=1S/C21H22N2O4Se/c1-5-18-19(13-6-9-15(25-2)10-7-13)22-21(28-18)23-20(24)14-8-11-16(26-3)17(12-14)27-4/h6-12H,5H2,1-4H3,(H,22,23,24)
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n/an/a 1.00E+5n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens)
BDBM50325141
PNG
(CHEMBL1222816 | N-(5-butyl-4-(4-methoxyphenyl)-1,3...)
Show SMILES CCCCc1[se]c(NC(=O)c2cc(OC)c(OC)c(OC)c2)nc1-c1ccc(OC)cc1
Show InChI InChI=1S/C24H28N2O5Se/c1-6-7-8-20-21(15-9-11-17(28-2)12-10-15)25-24(32-20)26-23(27)16-13-18(29-3)22(31-5)19(14-16)30-4/h9-14H,6-8H2,1-5H3,(H,25,26,27)
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n/an/a 1.50E+5n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16034
PNG
(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1
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n/an/an/an/a 43n/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in HEK293T cells co-transfected APP with NFEV mutation at proteolytic site assessed as amyloid EV40 secretion


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)