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Compile Data Set for Download or QSAR

Found 9081 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A'   
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 3A


(Homo sapiens (human))
BDBM21149
PNG
(4-[5-(benzylsulfanyl)-4-(4-bromophenyl)-4H-1,2,4-t...)
Show SMILES Brc1ccc(cc1)-n1c(SCc2ccccc2)nnc1-c1ccncc1
Show InChI InChI=1S/C20H15BrN4S/c21-17-6-8-18(9-7-17)25-19(16-10-12-22-13-11-16)23-24-20(25)26-14-15-4-2-1-3-5-15/h1-13H,14H2
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UniChem
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PubMed
n/an/a 1.30E+3n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM27888
PNG
(4-{[2-(4-chloro-1H-pyrazol-1-yl)ethyl]amino}-3-{6-...)
Show SMILES Cc1cc(cc2[nH]c(nc12)-c1c(NCCn2cc(Cl)cn2)cc[nH]c1=O)C1CCN(CCCF)CC1
Show InChI InChI=1S/C26H31ClFN7O/c1-17-13-19(18-4-10-34(11-5-18)9-2-6-28)14-22-24(17)33-25(32-22)23-21(3-7-30-26(23)36)29-8-12-35-16-20(27)15-31-35/h3,7,13-16,18H,2,4-6,8-12H2,1H3,(H,32,33)(H2,29,30,36)
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n/an/a 2.60E+4n/an/an/an/a7.437



Bristol-Myers Squibb Company



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Befo...


J Med Chem 51: 5897-900 (2008)


Article DOI: 10.1021/jm800832q
BindingDB Entry DOI: 10.7270/Q2513WJK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21152
PNG
(N-(4-ethoxyphenyl)-4-(1H-1,2,3,4-tetrazol-1-yl)ben...)
Show SMILES CCOc1ccc(NC(=O)c2ccc(cc2)-n2cnnn2)cc1
Show InChI InChI=1S/C16H15N5O2/c1-2-23-15-9-5-13(6-10-15)18-16(22)12-3-7-14(8-4-12)21-11-17-19-20-21/h3-11H,2H2,1H3,(H,18,22)
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n/an/a 3.40E+4n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21153
PNG
(Isoxazole-based ligand, 4 | ethyl 3-(2,4-dichlorop...)
Show SMILES CCOC(=O)C(Cc1ccc(Cl)cc1Cl)c1ccno1
Show InChI InChI=1S/C14H13Cl2NO3/c1-2-19-14(18)11(13-5-6-17-20-13)7-9-3-4-10(15)8-12(9)16/h3-6,8,11H,2,7H2,1H3
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n/an/a 1.20E+4n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21154
PNG
(Isoxazole-based ligand, 5 | N-{[3-(4-methoxyphenyl...)
Show SMILES COc1ccc(cc1)-c1cc(CNS(=O)(=O)c2ccccc2)on1
Show InChI InChI=1S/C17H16N2O4S/c1-22-14-9-7-13(8-10-14)17-11-15(23-19-17)12-18-24(20,21)16-5-3-2-4-6-16/h2-11,18H,12H2,1H3
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n/an/a 3.30E+4n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21155
PNG
(Triazole-based ligand, 6 | [1-(4-chlorophenyl)-1H-...)
Show SMILES Clc1ccc(cc1)-n1cc(COC(=O)Nc2ccccc2)nn1
Show InChI InChI=1S/C16H13ClN4O2/c17-12-6-8-15(9-7-12)21-10-14(19-20-21)11-23-16(22)18-13-4-2-1-3-5-13/h1-10H,11H2,(H,18,22)
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n/an/a>2.00E+4n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21156
PNG
(4-(methanesulfonylmethyl)-2-phenyl-6-(pyrrolidin-1...)
Show SMILES CS(=O)(=O)Cc1cc(nc(n1)-c1ccccc1)N1CCCC1
Show InChI InChI=1S/C16H19N3O2S/c1-22(20,21)12-14-11-15(19-9-5-6-10-19)18-16(17-14)13-7-3-2-4-8-13/h2-4,7-8,11H,5-6,9-10,12H2,1H3
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n/an/a>4.00E+4n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21157
PNG
(4-(methanesulfonylmethyl)-2-(pyridin-4-yl)-6-(pyrr...)
Show SMILES CS(=O)(=O)Cc1cc(nc(n1)-c1ccncc1)N1CCCC1
Show InChI InChI=1S/C15H18N4O2S/c1-22(20,21)11-13-10-14(19-8-2-3-9-19)18-15(17-13)12-4-6-16-7-5-12/h4-7,10H,2-3,8-9,11H2,1H3
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n/an/a 1.30E+3n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21158
PNG
(N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyr...)
Show SMILES Cc1cnc(CNc2cc(nc(n2)-c2ccccn2)-c2ccccc2)nc1
Show InChI InChI=1S/C21H18N6/c1-15-12-23-20(24-13-15)14-25-19-11-18(16-7-3-2-4-8-16)26-21(27-19)17-9-5-6-10-22-17/h2-13H,14H2,1H3,(H,25,26,27)
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n/an/a>4.00E+4n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21159
PNG
(N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyr...)
Show SMILES Cc1cnc(CNc2cc(nc(n2)-c2cccnc2)-c2ccccc2)nc1
Show InChI InChI=1S/C21H18N6/c1-15-11-23-20(24-12-15)14-25-19-10-18(16-6-3-2-4-7-16)26-21(27-19)17-8-5-9-22-13-17/h2-13H,14H2,1H3,(H,25,26,27)
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n/an/a 9.60E+3n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21160
PNG
(N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyr...)
Show SMILES Cc1cnc(CNc2cc(nc(n2)-c2ccncc2)-c2ccccc2)nc1
Show InChI InChI=1S/C21H18N6/c1-15-12-23-20(24-13-15)14-25-19-11-18(16-5-3-2-4-6-16)26-21(27-19)17-7-9-22-10-8-17/h2-13H,14H2,1H3,(H,25,26,27)
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n/an/a 71n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21161
PNG
(4-{1-[(4-methanesulfonylphenyl)methyl]-1H-pyrazol-...)
Show SMILES CS(=O)(=O)c1ccc(Cn2cc(cn2)-c2ccncc2)cc1
Show InChI InChI=1S/C16H15N3O2S/c1-22(20,21)16-4-2-13(3-5-16)11-19-12-15(10-18-19)14-6-8-17-9-7-14/h2-10,12H,11H2,1H3
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n/an/a 2.60E+4n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21162
PNG
(4-{1-[(2,4-dichlorophenyl)methyl]-1H-pyrazol-4-yl}...)
Show SMILES Clc1ccc(Cn2cc(cn2)-c2ccncc2)c(Cl)c1
Show InChI InChI=1S/C15H11Cl2N3/c16-14-2-1-12(15(17)7-14)9-20-10-13(8-19-20)11-3-5-18-6-4-11/h1-8,10H,9H2
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n/an/a 230n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21163
PNG
(2-bromo-N-[2-(2,6-dimethylpyridin-4-yl)propan-2-yl...)
Show SMILES Cc1cc(cc(C)n1)C(C)(C)NC(=O)C(Br)C(C)(C)C
Show InChI InChI=1S/C16H25BrN2O/c1-10-8-12(9-11(2)18-10)16(6,7)19-14(20)13(17)15(3,4)5/h8-9,13H,1-7H3,(H,19,20)
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n/an/a 1.30E+4n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21164
PNG
(1-[2-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propo...)
Show SMILES COc1ccc(CCCOC(Cn2ccnc2)c2ccc(OC)cc2)cc1
Show InChI InChI=1S/C22H26N2O3/c1-25-20-9-5-18(6-10-20)4-3-15-27-22(16-24-14-13-23-17-24)19-7-11-21(26-2)12-8-19/h5-14,17,22H,3-4,15-16H2,1-2H3
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n/an/a 45n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21165
PNG
(1-{[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]meth...)
Show SMILES Clc1ccc(c(Cl)c1)C1(Cn2cncn2)CC(Br)CO1
Show InChI InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2
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n/an/a 130n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21166
PNG
(1-{[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-...)
Show SMILES CCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3
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n/an/a 210n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21167
PNG
(Triazole-based ligand, 18 | [2-(2,4-dichlorophenyl...)
Show SMILES CS(=O)(=O)OCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C14H15Cl2N3O5S/c1-25(20,21)23-6-11-5-22-14(24-11,7-19-9-17-8-18-19)12-3-2-10(15)4-13(12)16/h2-4,8-9,11H,5-7H2,1H3
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n/an/a 7.70E+3n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21168
PNG
(Imidazole-based ligand, 19 | methyl (2S)-2-(benzyl...)
Show SMILES COC(=O)[C@H](Cc1cnc[nH]1)NCc1ccccc1
Show InChI InChI=1S/C14H17N3O2/c1-19-14(18)13(7-12-9-15-10-17-12)16-8-11-5-3-2-4-6-11/h2-6,9-10,13,16H,7-8H2,1H3,(H,15,17)/t13-/m0/s1
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n/an/a 1.50E+3n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21169
PNG
(1-(2,4-difluorophenyl)-2-(1H-pyrazol-1-yl)-1-(1H-1...)
Show SMILES OC(Cn1cccn1)(c1ccc(F)cc1F)n1cncn1
Show InChI InChI=1S/C13H11F2N5O/c14-10-2-3-11(12(15)6-10)13(21,20-9-16-8-18-20)7-19-5-1-4-17-19/h1-6,8-9,21H,7H2
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n/an/a 4.40E+4n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21170
PNG
(1-[2-(2,4-dichlorophenoxy)-2-(2,4-dichlorophenyl)e...)
Show SMILES Clc1ccc(OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
Show InChI InChI=1S/C17H12Cl4N2O/c18-11-1-3-13(14(20)7-11)17(9-23-6-5-22-10-23)24-16-4-2-12(19)8-15(16)21/h1-8,10,17H,9H2
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n/an/a 60n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21358
PNG
(2-[1-({6-chloroimidazo[2,1-b][1,3]thiazole-5-}sulf...)
Show SMILES NCCc1cn(c2ccccc12)S(=O)(=O)c1c(Cl)nc2sccn12
Show InChI InChI=1S/C15H13ClN4O2S2/c16-13-14(19-7-8-23-15(19)18-13)24(21,22)20-9-10(5-6-17)11-3-1-2-4-12(11)20/h1-4,7-9H,5-6,17H2
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n/an/a 3.30E+4n/an/an/an/a7.437



Wyeth Research



Assay Description
The effect of compound on cytochrome P450 (CYP) enzyme catalytic activity was determined in human liver microsomes, using a cocktail of probe substra...


J Med Chem 50: 5535-8 (2007)


Article DOI: 10.1021/jm070521y
BindingDB Entry DOI: 10.7270/Q23R0R5G
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM27879
PNG
(4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-...)
Show SMILES Cc1cc(cc2[nH]c(nc12)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O)N1CCOCC1
Show InChI InChI=1S/C25H26ClN5O3/c1-15-11-18(31-7-9-34-10-8-31)13-20-23(15)30-24(29-20)22-19(5-6-27-25(22)33)28-14-21(32)16-3-2-4-17(26)12-16/h2-6,11-13,21,32H,7-10,14H2,1H3,(H,29,30)(H2,27,28,33)/t21-/m1/s1
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n/an/a 50n/an/an/an/a7.437



Bristol-Myers Squibb Company



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Befo...


J Med Chem 51: 5897-900 (2008)


Article DOI: 10.1021/jm800832q
BindingDB Entry DOI: 10.7270/Q2513WJK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM27880
PNG
(4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-...)
Show SMILES CN1CCC(CC1)c1cc(C)c2nc([nH]c2c1)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O
Show InChI InChI=1S/C27H30ClN5O2/c1-16-12-19(17-7-10-33(2)11-8-17)14-22-25(16)32-26(31-22)24-21(6-9-29-27(24)35)30-15-23(34)18-4-3-5-20(28)13-18/h3-6,9,12-14,17,23,34H,7-8,10-11,15H2,1-2H3,(H,31,32)(H2,29,30,35)/t23-/m1/s1
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n/an/a 1.40E+4n/an/an/an/a7.437



Bristol-Myers Squibb Company



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Befo...


J Med Chem 51: 5897-900 (2008)


Article DOI: 10.1021/jm800832q
BindingDB Entry DOI: 10.7270/Q2513WJK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM27881
PNG
(4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-...)
Show SMILES COCCN1CCC(CC1)c1cc(C)c2nc([nH]c2c1)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O
Show InChI InChI=1S/C29H34ClN5O3/c1-18-14-21(19-7-10-35(11-8-19)12-13-38-2)16-24-27(18)34-28(33-24)26-23(6-9-31-29(26)37)32-17-25(36)20-4-3-5-22(30)15-20/h3-6,9,14-16,19,25,36H,7-8,10-13,17H2,1-2H3,(H,33,34)(H2,31,32,37)/t25-/m1/s1
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n/an/a 1.10E+4n/an/an/an/a7.437



Bristol-Myers Squibb Company



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Befo...


J Med Chem 51: 5897-900 (2008)


Article DOI: 10.1021/jm800832q
BindingDB Entry DOI: 10.7270/Q2513WJK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM27882
PNG
(4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-...)
Show SMILES Cc1cc(cc2[nH]c(nc12)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O)C1CCN(CCCF)CC1
Show InChI InChI=1S/C29H33ClFN5O2/c1-18-14-21(19-7-12-36(13-8-19)11-3-9-31)16-24-27(18)35-28(34-24)26-23(6-10-32-29(26)38)33-17-25(37)20-4-2-5-22(30)15-20/h2,4-6,10,14-16,19,25,37H,3,7-9,11-13,17H2,1H3,(H,34,35)(H2,32,33,38)/t25-/m1/s1
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n/an/a 2.80E+4n/an/an/an/a7.437



Bristol-Myers Squibb Company



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Befo...


J Med Chem 51: 5897-900 (2008)


Article DOI: 10.1021/jm800832q
BindingDB Entry DOI: 10.7270/Q2513WJK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM27883
PNG
(4-{[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyeth...)
Show SMILES COCCN1CCC(CC1)c1cc(C)c2nc([nH]c2c1)-c1c(NC[C@@H](O)c2ccc(OC)c(Cl)c2)cc[nH]c1=O
Show InChI InChI=1S/C30H36ClN5O4/c1-18-14-21(19-7-10-36(11-8-19)12-13-39-2)16-24-28(18)35-29(34-24)27-23(6-9-32-30(27)38)33-17-25(37)20-4-5-26(40-3)22(31)15-20/h4-6,9,14-16,19,25,37H,7-8,10-13,17H2,1-3H3,(H,34,35)(H2,32,33,38)/t25-/m1/s1
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n/an/a 7.70E+3n/an/an/an/a7.437



Bristol-Myers Squibb Company



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Befo...


J Med Chem 51: 5897-900 (2008)


Article DOI: 10.1021/jm800832q
BindingDB Entry DOI: 10.7270/Q2513WJK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM27884
PNG
(4-{[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyeth...)
Show SMILES COc1ccc(cc1Cl)[C@H](O)CNc1cc[nH]c(=O)c1-c1nc2c(C)cc(cc2[nH]1)C1CCN(CCCF)CC1
Show InChI InChI=1S/C30H35ClFN5O3/c1-18-14-21(19-7-12-37(13-8-19)11-3-9-32)16-24-28(18)36-29(35-24)27-23(6-10-33-30(27)39)34-17-25(38)20-4-5-26(40-2)22(31)15-20/h4-6,10,14-16,19,25,38H,3,7-9,11-13,17H2,1-2H3,(H,35,36)(H2,33,34,39)/t25-/m1/s1
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n/an/a 1.00E+4n/an/an/an/a7.437



Bristol-Myers Squibb Company



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Befo...


J Med Chem 51: 5897-900 (2008)


Article DOI: 10.1021/jm800832q
BindingDB Entry DOI: 10.7270/Q2513WJK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM27885
PNG
(4-{[2-(4-chloro-1H-pyrazol-1-yl)ethyl]amino}-3-[4-...)
Show SMILES CN1CCC(CC1)c1cc(C)c2nc([nH]c2c1)-c1c(NCCn2cc(Cl)cn2)cc[nH]c1=O
Show InChI InChI=1S/C24H28ClN7O/c1-15-11-17(16-4-8-31(2)9-5-16)12-20-22(15)30-23(29-20)21-19(3-6-27-24(21)33)26-7-10-32-14-18(25)13-28-32/h3,6,11-14,16H,4-5,7-10H2,1-2H3,(H,29,30)(H2,26,27,33)
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n/an/a 4.00E+4n/an/an/an/a7.437



Bristol-Myers Squibb Company



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Befo...


J Med Chem 51: 5897-900 (2008)


Article DOI: 10.1021/jm800832q
BindingDB Entry DOI: 10.7270/Q2513WJK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM27886
PNG
(4-{[2-(4-chloro-1H-pyrazol-1-yl)ethyl]amino}-3-{6-...)
Show SMILES Cc1cc(cc2[nH]c(nc12)-c1c(NCCn2cc(Cl)cn2)cc[nH]c1=O)C1CCN(CCO)CC1
Show InChI InChI=1S/C25H30ClN7O2/c1-16-12-18(17-3-7-32(8-4-17)10-11-34)13-21-23(16)31-24(30-21)22-20(2-5-28-25(22)35)27-6-9-33-15-19(26)14-29-33/h2,5,12-15,17,34H,3-4,6-11H2,1H3,(H,30,31)(H2,27,28,35)
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n/an/a 2.30E+4n/an/an/an/a7.437



Bristol-Myers Squibb Company



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Befo...


J Med Chem 51: 5897-900 (2008)


Article DOI: 10.1021/jm800832q
BindingDB Entry DOI: 10.7270/Q2513WJK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM27887
PNG
(4-{[2-(4-chloro-1H-pyrazol-1-yl)ethyl]amino}-3-{6-...)
Show SMILES COCCN1CCC(CC1)c1cc(C)c2nc([nH]c2c1)-c1c(NCCn2cc(Cl)cn2)cc[nH]c1=O
Show InChI InChI=1S/C26H32ClN7O2/c1-17-13-19(18-4-8-33(9-5-18)11-12-36-2)14-22-24(17)32-25(31-22)23-21(3-6-29-26(23)35)28-7-10-34-16-20(27)15-30-34/h3,6,13-16,18H,4-5,7-12H2,1-2H3,(H,31,32)(H2,28,29,35)
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n/an/a 1.95E+4n/an/an/an/a7.437



Bristol-Myers Squibb Company



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Befo...


J Med Chem 51: 5897-900 (2008)


Article DOI: 10.1021/jm800832q
BindingDB Entry DOI: 10.7270/Q2513WJK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21151
PNG
(4-(4-ethyl-5-{[(4-methoxyphenyl)methyl]sulfanyl}-4...)
Show SMILES CCn1c(SCc2ccc(OC)cc2)nnc1-c1ccncc1
Show InChI InChI=1S/C17H18N4OS/c1-3-21-16(14-8-10-18-11-9-14)19-20-17(21)23-12-13-4-6-15(22-2)7-5-13/h4-11H,3,12H2,1-2H3
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n/an/a 2.80E+4n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50111905
PNG
((S)-4-[(S)-2-{(S)-2-[(S)-2-Amino-3-(4-hydroxy-phen...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c(C)cccc1C)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C40H58N8O10/c1-20(2)33(39(57)43-19-31(42)50)48-40(58)34(21(3)4)47-37(55)29(15-16-32(51)52)45-38(56)30(18-27-22(5)9-8-10-23(27)6)46-35(53)24(7)44-36(54)28(41)17-25-11-13-26(49)14-12-25/h8-14,20-21,24,28-30,33-34,49H,15-19,41H2,1-7H3,(H2,42,50)(H,43,57)(H,44,54)(H,45,56)(H,46,53)(H,47,55)(H,48,58)(H,51,52)/t24-,28-,29-,30-,33-,34-/m0/s1
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0.00105n/an/an/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity of the compound against Opioid receptor delta 1 using [3H]-DT in rat brain synaptosomes was determined


Bioorg Med Chem Lett 12: 879-81 (2002)


Article DOI: 10.1016/s0960-894x(02)00035-5
BindingDB Entry DOI: 10.7270/Q2X34WSM
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001468
PNG
((S)-3-((S)-2-{(R)-2-[(S)-2-Amino-3-(4-hydroxy-phen...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C37H52N8O10/c1-19(2)30(36(54)40-18-28(39)47)45-37(55)31(20(3)4)44-35(53)27(17-29(48)49)43-34(52)26(16-22-9-7-6-8-10-22)42-32(50)21(5)41-33(51)25(38)15-23-11-13-24(46)14-12-23/h6-14,19-21,25-27,30-31,46H,15-18,38H2,1-5H3,(H2,39,47)(H,40,54)(H,41,51)(H,42,50)(H,43,52)(H,44,53)(H,45,55)(H,48,49)/t21-,25+,26+,27+,30+,31+/m1/s1
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0.00260n/an/an/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity of the compound against Opioid receptor delta 1 using [3H]-DT in rat brain synaptosomes was determined


Bioorg Med Chem Lett 12: 879-81 (2002)


Article DOI: 10.1016/s0960-894x(02)00035-5
BindingDB Entry DOI: 10.7270/Q2X34WSM
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CCC45C(Oc1c24)c1[nH]c2ccccc2c1CC35O
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1
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0.00720n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding activity against delta1 opioid receptor using [3H]DPDPE ligand


J Med Chem 37: 579-85 (1994)


Article DOI: 10.1021/jm00031a006
BindingDB Entry DOI: 10.7270/Q2CF9QRG
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50057009
PNG
((S)-3-((S)-2-{(R)-2-[(S)-2-Amino-3-(4-hydroxy-phen...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)NCC(N)=O
Show InChI InChI=1S/C39H56N8O10/c1-6-21(3)32(38(56)42-20-30(41)49)47-39(57)33(22(4)7-2)46-37(55)29(19-31(50)51)45-36(54)28(18-24-11-9-8-10-12-24)44-34(52)23(5)43-35(53)27(40)17-25-13-15-26(48)16-14-25/h8-16,21-23,27-29,32-33,48H,6-7,17-20,40H2,1-5H3,(H2,41,49)(H,42,56)(H,43,53)(H,44,52)(H,45,54)(H,46,55)(H,47,57)(H,50,51)/t21-,22-,23+,27-,28-,29-,32-,33-/m0/s1
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0.0180n/an/an/an/an/an/an/an/a



Hungarian Academy of Sciences

Curated by ChEMBL


Assay Description
The binding affinity of the compound was measured using [3H]- TIPPsi against Opioid receptor delta 1


J Med Chem 40: 990-5 (1997)


Article DOI: 10.1021/jm9602726
BindingDB Entry DOI: 10.7270/Q2RR1XCH
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50375695
PNG
(CHEMBL270984)
Show SMILES Cc1cc(O)cc(O)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C43H49N5O9/c1-27-20-32(49)23-38(50)33(27)24-34(44)41(53)48-25-31-17-9-8-16-30(31)22-37(48)40(52)47-36(21-28-12-4-2-5-13-28)39(51)46-35(42(54)55)18-10-11-19-45-43(56)57-26-29-14-6-3-7-15-29/h2-9,12-17,20,23,34-37,49-50H,10-11,18-19,21-22,24-26,44H2,1H3,(H,45,56)(H,46,51)(H,47,52)(H,54,55)/t34-,35-,36-,37+/m0/s1
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PubMed
0.0190n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane


J Med Chem 51: 1817-23 (2008)


Article DOI: 10.1021/jm7014765
BindingDB Entry DOI: 10.7270/Q24T6K7K
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50179190
PNG
(2-(2-(((S)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethy...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1CC(O)=O
Show InChI InChI=1S/C31H33N5O5/c1-18-11-22(37)12-19(2)23(18)14-24(32)31(41)36-16-21-8-4-3-7-20(21)13-27(36)30(40)33-15-28-34-25-9-5-6-10-26(25)35(28)17-29(38)39/h3-12,24,27,37H,13-17,32H2,1-2H3,(H,33,40)(H,38,39)/t24-,27-/m0/s1
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0.0210n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Displacement of [3H]deltorphin II from rat delta opioid receptor in brain P2 synaptosomes


J Med Chem 48: 8112-4 (2005)


Article DOI: 10.1021/jm058259l
BindingDB Entry DOI: 10.7270/Q24J0DQR
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50121649
PNG
(2-[({2-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCc1nc2ccccc2n1C(O)=O
Show InChI InChI=1S/C30H31N5O5/c1-17-11-21(36)12-18(2)22(17)14-23(31)29(38)34-16-20-8-4-3-7-19(20)13-26(34)28(37)32-15-27-33-24-9-5-6-10-25(24)35(27)30(39)40/h3-12,23,26,36H,13-16,31H2,1-2H3,(H,32,37)(H,39,40)/t23-,26?/m0/s1
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0.0210n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain P2 synaptosomes


J Med Chem 45: 5556-63 (2002)


Article DOI: 10.1021/jm020336e
BindingDB Entry DOI: 10.7270/Q2BR8SWH
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50351401
PNG
(CHEMBL1819091)
Show SMILES CC[C@@]1(N)CCCN(C1)c1cc2n(C)c(=O)n(C)c(=O)c2n1Cc1cc(F)ccc1C#N
Show InChI InChI=1S/C23H27FN6O2/c1-4-23(26)8-5-9-29(14-23)19-11-18-20(21(31)28(3)22(32)27(18)2)30(19)13-16-10-17(24)7-6-15(16)12-25/h6-7,10-11H,4-5,8-9,13-14,26H2,1-3H3/t23-/m1/s1
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PubMed
0.0220n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes pre-incubated for 15 mins by LC/MS/MS analysis


Bioorg Med Chem 19: 5490-9 (2011)


Article DOI: 10.1016/j.bmc.2011.07.042
BindingDB Entry DOI: 10.7270/Q2T72HT6
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50351399
PNG
(CHEMBL1819089)
Show SMILES Cn1c2cc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C21H23FN6O2/c1-25-17-9-18(27-7-3-4-16(24)12-27)28(19(17)20(29)26(2)21(25)30)11-14-8-15(22)6-5-13(14)10-23/h5-6,8-9,16H,3-4,7,11-12,24H2,1-2H3/t16-/m1/s1
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0.0260n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes pre-incubated for 15 mins by LC/MS/MS analysis


Bioorg Med Chem 19: 5490-9 (2011)


Article DOI: 10.1016/j.bmc.2011.07.042
BindingDB Entry DOI: 10.7270/Q2T72HT6
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50057008
PNG
(4-[(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylam...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@]1(CCc2ccccc2C1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)NCC(N)=O
Show InChI InChI=1S/C42H60N8O10/c1-6-23(3)34(39(58)45-22-32(44)52)49-40(59)35(24(4)7-2)48-38(57)31(16-17-33(53)54)47-41(60)42(19-18-27-10-8-9-11-28(27)21-42)50-36(55)25(5)46-37(56)30(43)20-26-12-14-29(51)15-13-26/h8-15,23-25,30-31,34-35,51H,6-7,16-22,43H2,1-5H3,(H2,44,52)(H,45,58)(H,46,56)(H,47,60)(H,48,57)(H,49,59)(H,50,55)(H,53,54)/t23-,24-,25+,30-,31-,34-,35-,42+/m0/s1
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0.0280n/an/an/an/an/an/an/an/a



Hungarian Academy of Sciences

Curated by ChEMBL


Assay Description
The binding affinity of the compound was measured using [3H]- TIPPsi against Opioid receptor delta 1


J Med Chem 40: 990-5 (1997)


Article DOI: 10.1021/jm9602726
BindingDB Entry DOI: 10.7270/Q2RR1XCH
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50057011
PNG
((S)-3-[((R)-2-{(R)-2-[(S)-2-Amino-3-(4-hydroxy-phe...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@]1(CCc2ccccc2C1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)NCC(N)=O
Show InChI InChI=1S/C41H58N8O10/c1-6-22(3)33(38(57)44-21-31(43)51)48-39(58)34(23(4)7-2)47-37(56)30(19-32(52)53)46-40(59)41(17-16-26-10-8-9-11-27(26)20-41)49-35(54)24(5)45-36(55)29(42)18-25-12-14-28(50)15-13-25/h8-15,22-24,29-30,33-34,50H,6-7,16-21,42H2,1-5H3,(H2,43,51)(H,44,57)(H,45,55)(H,46,59)(H,47,56)(H,48,58)(H,49,54)(H,52,53)/t22-,23-,24+,29-,30-,33-,34-,41+/m0/s1
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0.0300n/an/an/an/an/an/an/an/a



Hungarian Academy of Sciences

Curated by ChEMBL


Assay Description
The binding affinity of the compound was measured using [3H]-DIDII against Opioid receptor delta 1 of rat brain


J Med Chem 40: 990-5 (1997)


Article DOI: 10.1021/jm9602726
BindingDB Entry DOI: 10.7270/Q2RR1XCH
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50266025
PNG
((S)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1ccccc1
Show InChI InChI=1S/C30H34N4O4/c1-19-12-24(35)13-20(2)25(19)15-26(31)30(38)34-18-23-11-7-6-10-22(23)14-27(34)29(37)33-17-28(36)32-16-21-8-4-3-5-9-21/h3-13,26-27,35H,14-18,31H2,1-2H3,(H,32,36)(H,33,37)/t26-,27-/m0/s1
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0.0310n/an/an/an/an/an/an/an/a



University of Cagliary

Curated by ChEMBL


Assay Description
Binding affinity at Opioid receptor delta 1 using rat brain receptor (P2 synaptosome) assay


J Med Chem 45: 713-20 (2002)


Article DOI: 10.1021/jm010449i
BindingDB Entry DOI: 10.7270/Q2639QFF
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50266025
PNG
((S)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1ccccc1
Show InChI InChI=1S/C30H34N4O4/c1-19-12-24(35)13-20(2)25(19)15-26(31)30(38)34-18-23-11-7-6-10-22(23)14-27(34)29(37)33-17-28(36)32-16-21-8-4-3-5-9-21/h3-13,26-27,35H,14-18,31H2,1-2H3,(H,32,36)(H,33,37)/t26-,27-/m0/s1
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0.0310n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain synaptosomal membranes


Bioorg Med Chem Lett 19: 433-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.051
BindingDB Entry DOI: 10.7270/Q2K64HZ7
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50096716
PNG
(CHEMBL100480 | Enkephalin derivative)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(O)=O
Show InChI InChI=1S/C30H41N5O7/c1-17(2)10-25(30(41)42)35-29(40)24(13-20-8-6-5-7-9-20)34-27(38)16-32-26(37)15-33-28(39)23(31)14-22-18(3)11-21(36)12-19(22)4/h5-9,11-12,17,23-25,36H,10,13-16,31H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/t23-,24-,25-/m0/s1
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0.0310n/an/an/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity was determined towards Opioid receptor delta 1 in rat brain synaptosomes using [3H]-deltorphin II as radioligand.


Bioorg Med Chem Lett 11: 327-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00665-x
BindingDB Entry DOI: 10.7270/Q2571B8P
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50266025
PNG
((S)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1ccccc1
Show InChI InChI=1S/C30H34N4O4/c1-19-12-24(35)13-20(2)25(19)15-26(31)30(38)34-18-23-11-7-6-10-22(23)14-27(34)29(37)33-17-28(36)32-16-21-8-4-3-5-9-21/h3-13,26-27,35H,14-18,31H2,1-2H3,(H,32,36)(H,33,37)/t26-,27-/m0/s1
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0.0310n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane


J Med Chem 51: 5109-17 (2008)


Article DOI: 10.1021/jm800587e
BindingDB Entry DOI: 10.7270/Q2DB81NR
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50297301
PNG
((S)-1H-benzo[d]imidazol-2-yl 3-acetoxy-2-((S)-2-((...)
Show SMILES CC(=O)OC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C33H35N5O6/c1-18-12-23(40)13-19(2)24(18)15-25(34)33(43)38-16-22-9-5-4-8-21(22)14-29(38)32(42)37-28(17-44-20(3)39)30(41)31-35-26-10-6-7-11-27(26)36-31/h4-13,25,28-29,40H,14-17,34H2,1-3H3,(H,35,36)(H,37,42)/t25-,28-,29-/m0/s1
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0.0350n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane


J Med Chem 52: 5556-9 (2009)


Article DOI: 10.1021/jm900686q
BindingDB Entry DOI: 10.7270/Q23X86PB
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50179191
PNG
((S)-N-((1H-benzo[d]imidazol-2-yl)methyl)-2-((S)-2-...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C29H31N5O3/c1-17-11-21(35)12-18(2)22(17)14-23(30)29(37)34-16-20-8-4-3-7-19(20)13-26(34)28(36)31-15-27-32-24-9-5-6-10-25(24)33-27/h3-12,23,26,35H,13-16,30H2,1-2H3,(H,31,36)(H,32,33)/t23-,26-/m0/s1
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0.0350n/an/an/an/an/an/an/an/a



University of Cagliary

Curated by ChEMBL


Assay Description
Binding affinity at Opioid receptor delta 1 using rat brain receptor (P2 synaptosome) assay


J Med Chem 45: 713-20 (2002)


Article DOI: 10.1021/jm010449i
BindingDB Entry DOI: 10.7270/Q2639QFF
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50179191
PNG
((S)-N-((1H-benzo[d]imidazol-2-yl)methyl)-2-((S)-2-...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C29H31N5O3/c1-17-11-21(35)12-18(2)22(17)14-23(30)29(37)34-16-20-8-4-3-7-19(20)13-26(34)28(36)31-15-27-32-24-9-5-6-10-25(24)33-27/h3-12,23,26,35H,13-16,30H2,1-2H3,(H,31,36)(H,32,33)/t23-,26-/m0/s1
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0.0350n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane


Bioorg Med Chem 18: 6024-30 (2010)


Article DOI: 10.1016/j.bmc.2010.06.073
BindingDB Entry DOI: 10.7270/Q2MG7PPX
More data for this
Ligand-Target Pair
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