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BDBM50094976 CHEMBL3588999

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

InChI Key: InChIKey=WOZYNBSGWPZEBE-HTVPBGONNA-N

Data: 2 KI

Find this compound or compounds like it in BindingDB or PDB:
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50094976   
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))
BDBM50094976
PNG
(CHEMBL3588999)
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](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(N)=O |r|
Show InChI InChI=1/C60H89N11O19/c1-30(2)23-39(65-59(89)44(29-49(79)80)69-57(87)41(24-31(3)4)67-54(84)37(61)19-21-46(73)74)45(72)25-33(7)52(82)71-50(32(5)6)60(90)70-43(27-36-17-13-10-14-18-36)58(88)68-42(26-35-15-11-9-12-16-35)56(86)63-34(8)53(83)64-38(20-22-47(75)76)55(85)66-40(51(62)81)28-48(77)78/h9-18,30-34,37-45,50,72H,19-29,61H2,1-8H3,(H2,62,81)(H,63,86)(H,64,83)(H,65,89)(H,66,85)(H,67,84)(H,68,88)(H,69,87)(H,70,90)(H,71,82)(H,73,74)(H,75,76)(H,77,78)(H,79,80)/t33-,34+,37+,38+,39+,40+,41+,42+,43+,44+,45+,50+/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
2n/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))
BDBM50094976
PNG
(CHEMBL3588999)
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](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(N)=O |r|
Show InChI InChI=1/C60H89N11O19/c1-30(2)23-39(65-59(89)44(29-49(79)80)69-57(87)41(24-31(3)4)67-54(84)37(61)19-21-46(73)74)45(72)25-33(7)52(82)71-50(32(5)6)60(90)70-43(27-36-17-13-10-14-18-36)58(88)68-42(26-35-15-11-9-12-16-35)56(86)63-34(8)53(83)64-38(20-22-47(75)76)55(85)66-40(51(62)81)28-48(77)78/h9-18,30-34,37-45,50,72H,19-29,61H2,1-8H3,(H2,62,81)(H,63,86)(H,64,83)(H,65,89)(H,66,85)(H,67,84)(H,68,88)(H,69,87)(H,70,90)(H,71,82)(H,73,74)(H,75,76)(H,77,78)(H,79,80)/t33-,34+,37+,38+,39+,40+,41+,42+,43+,44+,45+,50+/s2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
7.30n/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