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Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 50037348   
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))
BDBM50152290
PNG
((2R,5S)-5-[(S)-2-((2R,4S,5S)-5-{(S)-2-[(S)-2-((S)-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)C[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C45H70N6O15/c1-23(2)17-31(48-43(63)33(22-38(58)59)50-42(62)32(18-24(3)4)49-41(61)29(46)13-15-36(54)55)34(52)19-26(7)40(60)51-39(25(5)6)44(64)47-30(14-16-37(56)57)35(53)21-28(45(65)66)20-27-11-9-8-10-12-27/h8-12,23-26,28-34,39,52H,13-22,46H2,1-7H3,(H,47,64)(H,48,63)(H,49,61)(H,50,62)(H,51,60)(H,54,55)(H,56,57)(H,58,59)(H,65,66)/t26-,28-,29+,30+,31+,32+,33+,34+,39+/m1/s1
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0.320n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity against Beta-secretase


Bioorg Med Chem Lett 14: 4843-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.044
BindingDB Entry DOI: 10.7270/Q2M32WJX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity against Beta-secretase


Bioorg Med Chem Lett 14: 4843-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.044
BindingDB Entry DOI: 10.7270/Q2M32WJX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50128033
PNG
(((S)-1-{1-[(S)-4-(1-Benzylcarbamoyl-2-methyl-propy...)
Show SMILES CSCCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(C)C(=O)NC(C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C37H63N5O7S/c1-22(2)19-28(29(43)20-25(7)32(44)41-30(23(3)4)34(46)38-21-26-15-13-12-14-16-26)40-33(45)27(17-18-50-11)39-35(47)31(24(5)6)42-36(48)49-37(8,9)10/h12-16,22-25,27-31,43H,17-21H2,1-11H3,(H,38,46)(H,39,47)(H,40,45)(H,41,44)(H,42,48)/t25?,27?,28-,29?,30?,31-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity against Beta-secretase


Bioorg Med Chem Lett 14: 4843-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.044
BindingDB Entry DOI: 10.7270/Q2M32WJX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50128035
PNG
(((S)-1-{1-[(S)-4-(1-Benzylcarbamoyl-2-methyl-propy...)
Show SMILES CC(C)C[C@H](NC(=O)C(CC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(O)CC(C)C(=O)NC(C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C36H60N6O8/c1-20(2)16-25(27(43)17-23(7)31(45)41-29(21(3)4)33(47)38-19-24-14-12-11-13-15-24)39-32(46)26(18-28(37)44)40-34(48)30(22(5)6)42-35(49)50-36(8,9)10/h11-15,20-23,25-27,29-30,43H,16-19H2,1-10H3,(H2,37,44)(H,38,47)(H,39,46)(H,40,48)(H,41,45)(H,42,49)/t23?,25-,26?,27?,29?,30-/m0/s1
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5.90n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity against Beta-secretase


Bioorg Med Chem Lett 14: 4843-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.044
BindingDB Entry DOI: 10.7270/Q2M32WJX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50128038
PNG
(((S)-1-{1-[(S)-4-(1-Benzylcarbamoyl-2-methyl-propy...)
Show SMILES CC(C)C[C@H](NC(=O)C(CCS(C)(=O)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(O)CC(C)C(=O)NC(C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C37H63N5O9S/c1-22(2)19-28(29(43)20-25(7)32(44)41-30(23(3)4)34(46)38-21-26-15-13-12-14-16-26)40-33(45)27(17-18-52(11,49)50)39-35(47)31(24(5)6)42-36(48)51-37(8,9)10/h12-16,22-25,27-31,43H,17-21H2,1-11H3,(H,38,46)(H,39,47)(H,40,45)(H,41,44)(H,42,48)/t25?,27?,28-,29?,30?,31-/m0/s1
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8n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity against Beta-secretase


Bioorg Med Chem Lett 14: 4843-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.044
BindingDB Entry DOI: 10.7270/Q2M32WJX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50128042
PNG
(((S)-1-{1-[(S)-4-(1-Benzylcarbamoyl-2-methyl-propy...)
Show SMILES CC(C)C[C@H](NC(=O)C(CS(C)(=O)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(O)CC(C)C(=O)NC(C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C36H61N5O9S/c1-21(2)17-26(28(42)18-24(7)31(43)40-29(22(3)4)33(45)37-19-25-15-13-12-14-16-25)38-32(44)27(20-51(11,48)49)39-34(46)30(23(5)6)41-35(47)50-36(8,9)10/h12-16,21-24,26-30,42H,17-20H2,1-11H3,(H,37,45)(H,38,44)(H,39,46)(H,40,43)(H,41,47)/t24?,26-,27?,28?,29?,30-/m0/s1
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9.40n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity against Beta-secretase


Bioorg Med Chem Lett 14: 4843-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.044
BindingDB Entry DOI: 10.7270/Q2M32WJX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50128032
PNG
(((S)-1-{1-[(S)-4-(1-Benzylcarbamoyl-2-methyl-propy...)
Show SMILES CSCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(C)C(=O)NC(C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C36H61N5O7S/c1-21(2)17-26(38-32(44)27(20-49-11)39-34(46)30(23(5)6)41-35(47)48-36(8,9)10)28(42)18-24(7)31(43)40-29(22(3)4)33(45)37-19-25-15-13-12-14-16-25/h12-16,21-24,26-30,42H,17-20H2,1-11H3,(H,37,45)(H,38,44)(H,39,46)(H,40,43)(H,41,47)/t24?,26-,27?,28?,29?,30-/m0/s1
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50n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity against Beta-secretase


Bioorg Med Chem Lett 14: 4843-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.044
BindingDB Entry DOI: 10.7270/Q2M32WJX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50128040
PNG
(((S)-1-{1-[(S)-4-(1-Benzylcarbamoyl-ethylcarbamoyl...)
Show SMILES CC(C)C[C@H](NC(=O)C(CC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(O)CC(C)C(=O)NC(C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C34H56N6O8/c1-19(2)15-24(26(41)16-21(5)29(43)37-22(6)30(44)36-18-23-13-11-10-12-14-23)38-31(45)25(17-27(35)42)39-32(46)28(20(3)4)40-33(47)48-34(7,8)9/h10-14,19-22,24-26,28,41H,15-18H2,1-9H3,(H2,35,42)(H,36,44)(H,37,43)(H,38,45)(H,39,46)(H,40,47)/t21?,22?,24-,25?,26?,28-/m0/s1
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61n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity against Beta-secretase


Bioorg Med Chem Lett 14: 4843-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.044
BindingDB Entry DOI: 10.7270/Q2M32WJX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50152295
PNG
(CHEMBL183628 | [3-[(S)-4-(1-Benzylcarbamoyl-2-meth...)
Show SMILES CC(C)C[C@H](NCC(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)C(O)CC(C)C(=O)NC(C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C32H54N4O8S/c1-20(2)15-24(33-18-27(38)25(19-45(9,42)43)35-31(41)44-32(6,7)8)26(37)16-22(5)29(39)36-28(21(3)4)30(40)34-17-23-13-11-10-12-14-23/h10-14,20-22,24-26,28,33,37H,15-19H2,1-9H3,(H,34,40)(H,35,41)(H,36,39)/t22?,24-,25-,26?,28?/m0/s1
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1.13E+3n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity against Beta-secretase


Bioorg Med Chem Lett 14: 4843-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.044
BindingDB Entry DOI: 10.7270/Q2M32WJX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50152293
PNG
(CHEMBL360828 | {3-[(S)-4-(1-Benzylcarbamoyl-2-meth...)
Show SMILES CC(C)C[C@H](NCC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(O)CC(C)C(=O)NC(C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C32H53N5O7/c1-19(2)14-23(34-18-26(39)24(16-27(33)40)36-31(43)44-32(6,7)8)25(38)15-21(5)29(41)37-28(20(3)4)30(42)35-17-22-12-10-9-11-13-22/h9-13,19-21,23-25,28,34,38H,14-18H2,1-8H3,(H2,33,40)(H,35,42)(H,36,43)(H,37,41)/t21?,23-,24-,25?,28?/m0/s1
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3.13E+3n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity against Beta-secretase


Bioorg Med Chem Lett 14: 4843-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.044
BindingDB Entry DOI: 10.7270/Q2M32WJX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50128039
PNG
(CHEMBL66595 | {1-[(S)-4-(1-Benzylcarbamoyl-2-methy...)
Show SMILES CSCCC(NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(C)C(=O)NC(C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C32H54N4O6S/c1-20(2)17-25(34-29(39)24(15-16-43-9)35-31(41)42-32(6,7)8)26(37)18-22(5)28(38)36-27(21(3)4)30(40)33-19-23-13-11-10-12-14-23/h10-14,20-22,24-27,37H,15-19H2,1-9H3,(H,33,40)(H,34,39)(H,35,41)(H,36,38)/t22?,24?,25-,26?,27?/m0/s1
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5.81E+3n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity against Beta-secretase


Bioorg Med Chem Lett 14: 4843-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.044
BindingDB Entry DOI: 10.7270/Q2M32WJX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50152292
PNG
(CHEMBL361667 | {3-[(S)-4-(1-Benzylcarbamoyl-ethylc...)
Show SMILES CC(C)C[C@H](NCC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(O)CC(C)C(=O)NC(C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C30H49N5O7/c1-18(2)13-22(32-17-25(37)23(15-26(31)38)35-29(41)42-30(5,6)7)24(36)14-19(3)27(39)34-20(4)28(40)33-16-21-11-9-8-10-12-21/h8-12,18-20,22-24,32,36H,13-17H2,1-7H3,(H2,31,38)(H,33,40)(H,34,39)(H,35,41)/t19?,20?,22-,23-,24?/m0/s1
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2.24E+4n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity against Beta-secretase


Bioorg Med Chem Lett 14: 4843-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.044
BindingDB Entry DOI: 10.7270/Q2M32WJX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50152294
PNG
(4-[5-(3,5-difluorophenyl)-4-(3-dipropylcarbamoylph...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](CC)C(=O)NC[C@H]1CCC(CC1)C(O)=O
Show InChI InChI=1S/C36H49F2N3O6/c1-4-14-41(15-5-2)35(45)28-9-7-8-27(19-28)34(44)40-31(18-24-16-29(37)21-30(38)17-24)32(42)20-25(6-3)33(43)39-22-23-10-12-26(13-11-23)36(46)47/h7-9,16-17,19,21,23,25-26,31-32,42H,4-6,10-15,18,20,22H2,1-3H3,(H,39,43)(H,40,44)(H,46,47)/t23-,25-,26?,31+,32+/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity against Beta-secretase


Bioorg Med Chem Lett 14: 4843-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.044
BindingDB Entry DOI: 10.7270/Q2M32WJX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16758
PNG
(5-[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-{[3-(diprop...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](CC)C(=O)NCCCCC(O)=O
Show InChI InChI=1S/C33H45F2N3O6/c1-4-14-38(15-5-2)33(44)25-11-9-10-24(19-25)32(43)37-28(18-22-16-26(34)21-27(35)17-22)29(39)20-23(6-3)31(42)36-13-8-7-12-30(40)41/h9-11,16-17,19,21,23,28-29,39H,4-8,12-15,18,20H2,1-3H3,(H,36,42)(H,37,43)(H,40,41)/t23-,28+,29+/m1/s1
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n/an/a 400n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity against Beta-secretase


Bioorg Med Chem Lett 14: 4843-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.044
BindingDB Entry DOI: 10.7270/Q2M32WJX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16764
PNG
(3-N-[(2S,3S,5R)-5-(benzylcarbamoyl)-1-(3,5-difluor...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](CC)C(=O)NCc1ccccc1
Show InChI InChI=1S/C35H43F2N3O4/c1-4-15-40(16-5-2)35(44)28-14-10-13-27(20-28)34(43)39-31(19-25-17-29(36)22-30(37)18-25)32(41)21-26(6-3)33(42)38-23-24-11-8-7-9-12-24/h7-14,17-18,20,22,26,31-32,41H,4-6,15-16,19,21,23H2,1-3H3,(H,38,42)(H,39,43)/t26-,31+,32+/m1/s1
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UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity against Beta-secretase


Bioorg Med Chem Lett 14: 4843-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.044
BindingDB Entry DOI: 10.7270/Q2M32WJX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16756
PNG
(3-[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-{[3-(diprop...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](CC)C(=O)NCCC(O)=O
Show InChI InChI=1S/C31H41F2N3O6/c1-4-12-36(13-5-2)31(42)23-9-7-8-22(17-23)30(41)35-26(16-20-14-24(32)19-25(33)15-20)27(37)18-21(6-3)29(40)34-11-10-28(38)39/h7-9,14-15,17,19,21,26-27,37H,4-6,10-13,16,18H2,1-3H3,(H,34,40)(H,35,41)(H,38,39)/t21-,26+,27+/m1/s1
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 2.80E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity against Beta-secretase


Bioorg Med Chem Lett 14: 4843-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.044
BindingDB Entry DOI: 10.7270/Q2M32WJX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16763
PNG
(3-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-5-{[(1R,3R,...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](CC)C(=O)N[C@@H]1C[C@@H](C[C@@H](C1)OC)OC
Show InChI InChI=1S/C36H51F2N3O6/c1-6-12-41(13-7-2)36(45)26-11-9-10-25(17-26)35(44)40-32(16-23-14-27(37)19-28(38)15-23)33(42)18-24(8-3)34(43)39-29-20-30(46-4)22-31(21-29)47-5/h9-11,14-15,17,19,24,29-33,42H,6-8,12-13,16,18,20-22H2,1-5H3,(H,39,43)(H,40,44)/t24-,29-,30+,31-,32+,33+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.60E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity against Beta-secretase


Bioorg Med Chem Lett 14: 4843-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.044
BindingDB Entry DOI: 10.7270/Q2M32WJX
More data for this
Ligand-Target Pair