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BDBM50094979 CHEMBL3589002

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](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O

InChI Key: InChIKey=UOESAZIFUQNOCK-DSKNTXGKNA-N

Data: 2 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50094979   
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))
BDBM50094979
PNG
(CHEMBL3589002)
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](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O |r|
Show InChI InChI=1/C60H88N10O21/c1-29(2)22-39(64-58(88)43(27-48(77)78)67-56(86)40(23-30(3)4)65-53(83)37(61)18-20-46(73)74)45(72)24-32(7)51(81)70-50(31(5)6)59(89)68-42(25-34-12-10-9-11-13-34)57(87)66-41(26-35-14-16-36(71)17-15-35)55(85)62-33(8)52(82)63-38(19-21-47(75)76)54(84)69-44(60(90)91)28-49(79)80/h9-17,29-33,37-45,50,71-72H,18-28,61H2,1-8H3,(H,62,85)(H,63,82)(H,64,88)(H,65,83)(H,66,87)(H,67,86)(H,68,89)(H,69,84)(H,70,81)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,90,91)/t32-,33+,37+,38+,39+,40+,41+,42+,43+,44+,45+,50+/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
1.70n/an/an/an/an/an/an/an/a



Instituto de Biologia Experimental e Tecnol£gica

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 2 hrs by HPLC-FLU analysis


J Med Chem 58: 5408-18 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00658
BindingDB Entry DOI: 10.7270/Q2HX1FDQ
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50094979
PNG
(CHEMBL3589002)
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](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O |r|
Show InChI InChI=1/C60H88N10O21/c1-29(2)22-39(64-58(88)43(27-48(77)78)67-56(86)40(23-30(3)4)65-53(83)37(61)18-20-46(73)74)45(72)24-32(7)51(81)70-50(31(5)6)59(89)68-42(25-34-12-10-9-11-13-34)57(87)66-41(26-35-14-16-36(71)17-15-35)55(85)62-33(8)52(82)63-38(19-21-47(75)76)54(84)69-44(60(90)91)28-49(79)80/h9-17,29-33,37-45,50,71-72H,18-28,61H2,1-8H3,(H,62,85)(H,63,82)(H,64,88)(H,65,83)(H,66,87)(H,67,86)(H,68,89)(H,69,84)(H,70,81)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,90,91)/t32-,33+,37+,38+,39+,40+,41+,42+,43+,44+,45+,50+/s2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
13n/an/an/an/an/an/an/an/a



Instituto de Biologia Experimental e Tecnol£gica

Curated by ChEMBL


Assay Description
Apparent inhibition of human recombinant BACE2 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 1 hr by HPLC-FLU analysis


J Med Chem 58: 5408-18 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00658
BindingDB Entry DOI: 10.7270/Q2HX1FDQ
More data for this
Ligand-Target Pair