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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Endoplasmin' and Ligand = 'BDBM21220'   
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
Endoplasmin


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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110n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Endoplasmin


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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110n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00509
BindingDB Entry DOI: 10.7270/Q280567M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Endoplasmin


(Canis familiaris)
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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n/an/an/a 2.80E+3n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114516
BindingDB Entry DOI: 10.7270/Q2TQ65N5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Endoplasmin


(Sus scrofa)
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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n/an/an/a 200n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from GRP94 in porcine pancreas rough microsomes by liquid scintillation spectrometry


J Med Chem 61: 9513-9533 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00800
BindingDB Entry DOI: 10.7270/Q2BK1FZW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Endoplasmin


(Sus scrofa)
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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n/an/an/a 200n/an/an/an/an/a



Sloan-Kettering

Curated by ChEMBL


Assay Description
Binding affinity to porcine pancreas rough microsomal GRP94 after 1 hr


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
BindingDB Entry DOI: 10.7270/Q2CC12DD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Endoplasmin


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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MCE
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n/an/an/a 530n/an/an/an/an/a


TBA

Assay Description
Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00509
BindingDB Entry DOI: 10.7270/Q280567M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)