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PubMed code 29272110

Compile data set for download or QSAR
Found 5 hits of Enzyme Inhibition Constant Data   
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
Envelope glycoprotein


(Zaire ebolavirus (strain Mayinga-76) (ZEBOV) (Zair...)
BDBM50247471
PNG
(CHEMBL558805)
Show SMILES [H][C@@]12CC[C@]([H])(CC(C1)OC(c1ccccc1)c1ccccc1)N2C |r,@@:7,TLB:9:7:23:2.3|
Show InChI InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19-/m1/s1
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PubMed
n/an/an/a 1.30E+6n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to Ebola virus Zaire Mayinga-76 recombinant GP protein by SYPRO orange dye-based fluorescence assay


J Med Chem 61: 724-733 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01249
BindingDB Entry DOI: 10.7270/Q2C24ZV1
More data for this
Ligand-Target Pair
Envelope glycoprotein


(Zaire ebolavirus (strain Mayinga-76) (ZEBOV) (Zair...)
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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Article
PubMed
n/an/an/a 6.50E+5n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to Ebola virus Zaire Mayinga-76 recombinant GP protein by SYPRO orange dye-based fluorescence assay


J Med Chem 61: 724-733 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01249
BindingDB Entry DOI: 10.7270/Q2C24ZV1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Envelope glycoprotein


(Zaire ebolavirus (strain Mayinga-76) (ZEBOV) (Zair...)
BDBM78577
PNG
(BEPRIDIL HYDROCHLORIDE | Bepridil | MLS000028456 |...)
Show SMILES CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
Show InChI InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3
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PubMed
n/an/an/a 2.90E+5n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to Ebola virus Zaire Mayinga-76 recombinant GP protein by SYPRO orange dye-based fluorescence assay


J Med Chem 61: 724-733 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01249
BindingDB Entry DOI: 10.7270/Q2C24ZV1
More data for this
Ligand-Target Pair
Envelope glycoprotein


(Zaire ebolavirus (strain Mayinga-76) (ZEBOV) (Zair...)
BDBM58492
PNG
(2-[4-[(Z)-4-chloranyl-1,2-diphenyl-but-1-enyl]phen...)
Show SMILES CN(C)CCOc1ccc(cc1)C(=C(\CCCl)c1ccccc1)\c1ccccc1
Show InChI InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
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PubMed
n/an/an/a 1.60E+4n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to Ebola virus Zaire Mayinga-76 recombinant GP protein by SYPRO orange dye-based fluorescence assay


J Med Chem 61: 724-733 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01249
BindingDB Entry DOI: 10.7270/Q2C24ZV1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Envelope glycoprotein


(Zaire ebolavirus (strain Mayinga-76) (ZEBOV) (Zair...)
BDBM50028094
PNG
((1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-te...)
Show SMILES CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12 |r|
Show InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1
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PubMed
n/an/an/a 9.50E+5n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to Ebola virus Zaire Mayinga-76 recombinant GP protein by SYPRO orange dye-based fluorescence assay


J Med Chem 61: 724-733 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01249
BindingDB Entry DOI: 10.7270/Q2C24ZV1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%