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6 similar compounds to monomer 50267285

Wt: 619.8
BDBM50127411		Wt: 685.9
BDBM50127420		Wt: 703.9
BDBM50127434		Wt: 659.9
BDBM50127437		Wt: 675.8
BDBM50127402
Wt: 689.9
BDBM50127403

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50127411,50127420,50127434,50127437,50127402,50127403   
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))		BDBM50127437
PNG
(CHEMBL52225 | [1-(1-{1-[2-(1-Butylcarbamoyl-2-meth...)
Show SMILES CCCCNC(=O)[C@H](NC(=O)C[C@H](O)C(CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C32H61N5O7S/c1-12-13-15-33-29(41)26(20(4)5)36-25(39)18-24(38)23(17-19(2)3)35-28(40)22(14-16-45-11)34-30(42)27(21(6)7)37-31(43)44-32(8,9)10/h19-24,26-27,38H,12-18H2,1-11H3,(H,33,41)(H,34,42)(H,35,40)(H,36,39)(H,37,43)/t22-,23?,24-,26+,27-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase (BACE) in MBP-C125 assay

J Med Chem 46: 1799-802 (2003)


Article DOI: 10.1021/jm025619l
BindingDB Entry DOI: 10.7270/Q2ZG6RMK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50127420
PNG
(CHEMBL298141 | [1-(1-{1-[2-(1-Cyclohexylcarbamoyl-...)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@H](C(C)C)C(=O)NC1CCCCC1
Show InChI InChI=1S/C34H63N5O7S/c1-20(2)18-25(26(40)19-27(41)38-28(21(3)4)31(43)35-23-14-12-11-13-15-23)37-30(42)24(16-17-47-10)36-32(44)29(22(5)6)39-33(45)46-34(7,8)9/h20-26,28-29,40H,11-19H2,1-10H3,(H,35,43)(H,36,44)(H,37,42)(H,38,41)(H,39,45)/t24-,25?,26-,28+,29-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase (BACE) in MBP-C125 assay

J Med Chem 46: 1799-802 (2003)


Article DOI: 10.1021/jm025619l
BindingDB Entry DOI: 10.7270/Q2ZG6RMK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50127411
PNG
(CHEMBL50827 | [1-(1-{1-[1-Hydroxy-2-(1-hydroxycarb...)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@H](C(C)C)C(=O)NO
Show InChI InChI=1S/C28H53N5O8S/c1-15(2)13-19(20(34)14-21(35)31-23(17(5)6)26(38)33-40)30-24(36)18(11-12-42-10)29-25(37)22(16(3)4)32-27(39)41-28(7,8)9/h15-20,22-23,34,40H,11-14H2,1-10H3,(H,29,37)(H,30,36)(H,31,35)(H,32,39)(H,33,38)/t18-,19?,20-,22-,23+/m0/s1
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n/an/a 9.40E+4n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase (BACE) in MBP-C125 assay

J Med Chem 46: 1799-802 (2003)


Article DOI: 10.1021/jm025619l
BindingDB Entry DOI: 10.7270/Q2ZG6RMK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50127402
PNG
(3-(2-{4-[2-(2-tert-Butoxycarbonylamino-3-methyl-bu...)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@H](C(C)C)C(=O)NCCC(O)=O
Show InChI InChI=1S/C31H57N5O9S/c1-17(2)15-21(22(37)16-23(38)35-25(18(3)4)28(42)32-13-11-24(39)40)34-27(41)20(12-14-46-10)33-29(43)26(19(5)6)36-30(44)45-31(7,8)9/h17-22,25-26,37H,11-16H2,1-10H3,(H,32,42)(H,33,43)(H,34,41)(H,35,38)(H,36,44)(H,39,40)/t20-,21?,22-,25+,26-/m0/s1
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UniProtKB/SwissProt

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n/an/a 3.00E+4n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase (BACE) in MBP-C125 assay

J Med Chem 46: 1799-802 (2003)


Article DOI: 10.1021/jm025619l
BindingDB Entry DOI: 10.7270/Q2ZG6RMK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50127434
PNG
(4-(2-{4-[2-(2-tert-Butoxycarbonylamino-3-methyl-bu...)
Show SMILES COC(=O)CCCNC(=O)[C@H](NC(=O)C[C@H](O)C(CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C33H61N5O9S/c1-19(2)17-23(24(39)18-25(40)37-27(20(3)4)30(43)34-15-12-13-26(41)46-10)36-29(42)22(14-16-48-11)35-31(44)28(21(5)6)38-32(45)47-33(7,8)9/h19-24,27-28,39H,12-18H2,1-11H3,(H,34,43)(H,35,44)(H,36,42)(H,37,40)(H,38,45)/t22-,23?,24-,27+,28-/m0/s1
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n/an/a 4.70E+4n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase (BACE) in MBP-C125 assay

J Med Chem 46: 1799-802 (2003)


Article DOI: 10.1021/jm025619l
BindingDB Entry DOI: 10.7270/Q2ZG6RMK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50127403
PNG
(4-(2-{4-[2-(2-tert-Butoxycarbonylamino-3-methyl-bu...)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@H](C(C)C)C(=O)NCCCC(O)=O
Show InChI InChI=1S/C32H59N5O9S/c1-18(2)16-22(23(38)17-24(39)36-26(19(3)4)29(43)33-14-11-12-25(40)41)35-28(42)21(13-15-47-10)34-30(44)27(20(5)6)37-31(45)46-32(7,8)9/h18-23,26-27,38H,11-17H2,1-10H3,(H,33,43)(H,34,44)(H,35,42)(H,36,39)(H,37,45)(H,40,41)/t21-,22?,23-,26+,27-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 4.70E+4n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase (BACE) in MBP-C125 assay

J Med Chem 46: 1799-802 (2003)


Article DOI: 10.1021/jm025619l
BindingDB Entry DOI: 10.7270/Q2ZG6RMK
More data for this
Ligand-Target Pair