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Compile Data Set for Download or QSAR

Found 8 hits with Last Name = 'hammoudeh' and Initial = 'di'   
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
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50479535
PNG
(CAS 160693-53-8 | CHEMBL491274)
Show SMILES CCc1ccc(cc1)N1CC(CC1=O)C(=O)OC
Show InChI InChI=1S/C14H17NO3/c1-3-10-4-6-12(7-5-10)15-9-11(8-13(15)16)14(17)18-2/h4-7,11H,3,8-9H2,1-2H3
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<5.00E+7n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 52: 1247-50 (2009)


Article DOI: 10.1021/jm801278g
BindingDB Entry DOI: 10.7270/Q23T9M14
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50479536
PNG
(CHEMBL489096)
Show SMILES CCc1ccc(OCC(=O)Nc2ccc(C)cc2Br)cc1
Show InChI InChI=1S/C17H18BrNO2/c1-3-13-5-7-14(8-6-13)21-11-17(20)19-16-9-4-12(2)10-15(16)18/h4-10H,3,11H2,1-2H3,(H,19,20)
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<5.00E+7n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 52: 1247-50 (2009)


Article DOI: 10.1021/jm801278g
BindingDB Entry DOI: 10.7270/Q23T9M14
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50479537
PNG
(CHEMBL504747)
Show SMILES Cc1ccc(C)c(OCN2Cc3ccccc3C2C=O)c1
Show InChI InChI=1S/C18H19NO2/c1-13-7-8-14(2)18(9-13)21-12-19-10-15-5-3-4-6-16(15)17(19)11-20/h3-9,11,17H,10,12H2,1-2H3
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<5.00E+7n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 52: 1247-50 (2009)


Article DOI: 10.1021/jm801278g
BindingDB Entry DOI: 10.7270/Q23T9M14
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50479542
PNG
(CAS 31122-64-2 | CHEMBL491273)
Show SMILES O=C(CCN1C(=O)c2ccccc2C1=O)N1CCCCC1
Show InChI InChI=1S/C16H18N2O3/c19-14(17-9-4-1-5-10-17)8-11-18-15(20)12-6-2-3-7-13(12)16(18)21/h2-3,6-7H,1,4-5,8-11H2
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<5.00E+7n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 52: 1247-50 (2009)


Article DOI: 10.1021/jm801278g
BindingDB Entry DOI: 10.7270/Q23T9M14
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50479539
PNG
(CAS 307545-04-6 | CHEMBL491275)
Show SMILES CC(C)c1ccc(OCC(=O)Nc2nc3ccccc3s2)cc1
Show InChI InChI=1S/C18H18N2O2S/c1-12(2)13-7-9-14(10-8-13)22-11-17(21)20-18-19-15-5-3-4-6-16(15)23-18/h3-10,12H,11H2,1-2H3,(H,19,20,21)
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<5.00E+7n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 52: 1247-50 (2009)


Article DOI: 10.1021/jm801278g
BindingDB Entry DOI: 10.7270/Q23T9M14
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50479540
PNG
(CAS 329920-60-7 | CHEMBL452613)
Show SMILES CCc1ccc(OCC(=O)NCc2cccc3ccccc23)cc1
Show InChI InChI=1S/C21H21NO2/c1-2-16-10-12-19(13-11-16)24-15-21(23)22-14-18-8-5-7-17-6-3-4-9-20(17)18/h3-13H,2,14-15H2,1H3,(H,22,23)
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<5.00E+7n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 52: 1247-50 (2009)


Article DOI: 10.1021/jm801278g
BindingDB Entry DOI: 10.7270/Q23T9M14
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50479541
PNG
(CAS 303796-42-1 | CHEMBL446965)
Show SMILES CCc1ccc(OCC(=O)NCCc2ccccc2)cc1
Show InChI InChI=1S/C18H21NO2/c1-2-15-8-10-17(11-9-15)21-14-18(20)19-13-12-16-6-4-3-5-7-16/h3-11H,2,12-14H2,1H3,(H,19,20)
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<5.00E+7n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 52: 1247-50 (2009)


Article DOI: 10.1021/jm801278g
BindingDB Entry DOI: 10.7270/Q23T9M14
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50479538
PNG
(CAS 381679-98-5 | CHEMBL490678)
Show SMILES CCc1ccc(CCNS(=O)(=O)c2ccc(SC)cc2)cc1
Show InChI InChI=1S/C17H21NO2S2/c1-3-14-4-6-15(7-5-14)12-13-18-22(19,20)17-10-8-16(21-2)9-11-17/h4-11,18H,3,12-13H2,1-2H3
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<5.00E+7n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 52: 1247-50 (2009)


Article DOI: 10.1021/jm801278g
BindingDB Entry DOI: 10.7270/Q23T9M14
More data for this
Ligand-Target Pair