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BDBM50234178 CHEMBL255838::N-((S)-3-((S)-1-((S)-1-((2S,3R)-4-(3-(2H-tetrazol-5-yl)phenylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-ylamino)-3-cyclohexyl-1-oxopropan-2-ylamino)-3-methyl-1-oxobutan-2-ylamino)-2-amino-3-oxopropyl)-5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxam::N-((S)-3-((S)-1-((S)-1-((2S,3R)-4-(3-(2H-tetrazol-5-yl)phenylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-ylamino)-3-cyclohexyl-1-oxopropan-2-ylamino)-3-methyl-1-oxobutan-2-ylamino)-2-amino-3-oxopropyl)-5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

SMILES: CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nnn[nH]1

InChI Key: InChIKey=HNWIZDPHFDXSOR-BSSYVKIHSA-N

Data: 4 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50234178   
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))		BDBM50234178
PNG
(CHEMBL255838 | N-((S)-3-((S)-1-((S)-1-((2S,3R)-4-(...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C39H49FN12O8/c1-20(2)29(46-33(54)25(41)19-42-36(57)30-28(40)35(56)48-39(60)47-30)37(58)45-27(17-22-12-7-4-8-13-22)34(55)44-26(16-21-10-5-3-6-11-21)31(53)38(59)43-24-15-9-14-23(18-24)32-49-51-52-50-32/h3,5-6,9-11,14-15,18,20,22,25-27,29,31,53H,4,7-8,12-13,16-17,19,41H2,1-2H3,(H,42,57)(H,43,59)(H,44,55)(H,45,58)(H,46,54)(H2,47,48,56,60)(H,49,50,51,52)/t25-,26-,27-,29-,31+/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1

Bioorg Med Chem Lett 16: 4354-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.046
BindingDB Entry DOI: 10.7270/Q26M36F4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50234178
PNG
(CHEMBL255838 | N-((S)-3-((S)-1-((S)-1-((2S,3R)-4-(...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C39H49FN12O8/c1-20(2)29(46-33(54)25(41)19-42-36(57)30-28(40)35(56)48-39(60)47-30)37(58)45-27(17-22-12-7-4-8-13-22)34(55)44-26(16-21-10-5-3-6-11-21)31(53)38(59)43-24-15-9-14-23(18-24)32-49-51-52-50-32/h3,5-6,9-11,14-15,18,20,22,25-27,29,31,53H,4,7-8,12-13,16-17,19,41H2,1-2H3,(H,42,57)(H,43,59)(H,44,55)(H,45,58)(H,46,54)(H2,47,48,56,60)(H,49,50,51,52)/t25-,26-,27-,29-,31+/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 18: 1649-53 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.058
BindingDB Entry DOI: 10.7270/Q2PV6M6V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50234178
PNG
(CHEMBL255838 | N-((S)-3-((S)-1-((S)-1-((2S,3R)-4-(...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C39H49FN12O8/c1-20(2)29(46-33(54)25(41)19-42-36(57)30-28(40)35(56)48-39(60)47-30)37(58)45-27(17-22-12-7-4-8-13-22)34(55)44-26(16-21-10-5-3-6-11-21)31(53)38(59)43-24-15-9-14-23(18-24)32-49-51-52-50-32/h3,5-6,9-11,14-15,18,20,22,25-27,29,31,53H,4,7-8,12-13,16-17,19,41H2,1-2H3,(H,42,57)(H,43,59)(H,44,55)(H,45,58)(H,46,54)(H2,47,48,56,60)(H,49,50,51,52)/t25-,26-,27-,29-,31+/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



Kobe Gakuin University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay

Bioorg Med Chem Lett 22: 1130-5 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.102
BindingDB Entry DOI: 10.7270/Q2BZ66GD
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50234178
PNG
(CHEMBL255838 | N-((S)-3-((S)-1-((S)-1-((2S,3R)-4-(...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C39H49FN12O8/c1-20(2)29(46-33(54)25(41)19-42-36(57)30-28(40)35(56)48-39(60)47-30)37(58)45-27(17-22-12-7-4-8-13-22)34(55)44-26(16-21-10-5-3-6-11-21)31(53)38(59)43-24-15-9-14-23(18-24)32-49-51-52-50-32/h3,5-6,9-11,14-15,18,20,22,25-27,29,31,53H,4,7-8,12-13,16-17,19,41H2,1-2H3,(H,42,57)(H,43,59)(H,44,55)(H,45,58)(H,46,54)(H2,47,48,56,60)(H,49,50,51,52)/t25-,26-,27-,29-,31+/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay

Bioorg Med Chem 18: 3175-86 (2010)


Article DOI: 10.1016/j.bmc.2010.03.032
BindingDB Entry DOI: 10.7270/Q26M36ZV
More data for this
Ligand-Target Pair