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42 similar compounds to monomer 119128

Compile data set for download or QSAR
Wt: 718.9
BDBM151187
Wt: 788.0
BDBM151193
Wt: 745.9
BDBM151190
Wt: 788.0
BDBM151194
Wt: 759.9
BDBM151195
Wt: 731.9
BDBM151191
Wt: 717.9
BDBM151192
Wt: 702.9
BDBM151196
Wt: 702.9
BDBM151197
Wt: 731.9
BDBM151199
Wt: 731.9
BDBM151200
Wt: 745.9
BDBM151201
Wt: 718.9
BDBM151185
Wt: 718.9
BDBM151186
Wt: 524.7
BDBM119125
Displayed 1 to 15 (of 42 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 31 hits for monomerid = 151187,151193,151190,151194,151195,151191,151192,151196,151197,151199,151200,151201,151185,151186,119125   
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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM119125
PNG
(GS4)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)NCCCCNC(=O)OCc1cncs1
Show InChI InChI=1S/C23H36N6O4S2/c1-15(2)19(28-22(31)29(5)11-17-13-34-21(27-17)16(3)4)20(30)25-8-6-7-9-26-23(32)33-12-18-10-24-14-35-18/h10,13-16,19H,6-9,11-12H2,1-5H3,(H,25,30)(H,26,32)(H,28,31)/t19-/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



University of California at Irvine



Assay Description
The inhibitory potency of compounds GS4-GS8 on the 7-benzyloxy-4-(trifluoromethyl)coumarin hydroxylase activity of CYP3A4 was evaluated according to ...


Biochemistry 52: 4474-81 (2013)


Article DOI: 10.1021/bi4005396
BindingDB Entry DOI: 10.7270/Q2PZ57GJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151197
PNG
(US8987313, 42)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C37H46N6O4S2/c1-26(2)35-40-31(24-48-35)22-42(3)37(46)43-18-10-15-33(43)34(44)39-29(19-27-11-6-4-7-12-27)16-17-30(20-28-13-8-5-9-14-28)41-36(45)47-23-32-21-38-25-49-32/h4-9,11-14,21,24-26,29-30,33H,10,15-20,22-23H2,1-3H3,(H,39,44)(H,41,45)/t29-,30-,33-/m1/s1
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n/an/a 250n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM119125
PNG
(GS4)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)NCCCCNC(=O)OCc1cncs1
Show InChI InChI=1S/C23H36N6O4S2/c1-15(2)19(28-22(31)29(5)11-17-13-34-21(27-17)16(3)4)20(30)25-8-6-7-9-26-23(32)33-12-18-10-24-14-35-18/h10,13-16,19H,6-9,11-12H2,1-5H3,(H,25,30)(H,26,32)(H,28,31)/t19-/m0/s1
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n/an/an/a 1.31E+4n/an/an/a7.4n/a



University of California at Irvine



Assay Description
Ligand binidng to CYP3A4 was monitored in 50 mM phosphate (pH 7.4) containing 20% glycerol and 1 mM DTT. The protein was titrated with small aliquots...


Biochemistry 52: 4474-81 (2013)


Article DOI: 10.1021/bi4005396
BindingDB Entry DOI: 10.7270/Q2PZ57GJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151185
PNG
(US8987313, 5)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C37H46N6O5S2/c1-25(2)35-40-30(23-49-35)20-42(3)37(47)43-21-31(44)18-33(43)34(45)39-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)41-36(46)48-22-32-19-38-24-50-32/h4-13,19,23-25,28-29,31,33,44H,14-18,20-22H2,1-3H3,(H,39,45)(H,41,46)/t28-,29-,31-,33+/m1/s1
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n/an/a 160n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151186
PNG
(US8987313, 8)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2C[C@@H](O)C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C37H46N6O5S2/c1-25(2)35-40-30(23-49-35)20-42(3)37(47)43-21-31(44)18-33(43)34(45)39-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)41-36(46)48-22-32-19-38-24-50-32/h4-13,19,23-25,28-29,31,33,44H,14-18,20-22H2,1-3H3,(H,39,45)(H,41,46)/t28-,29-,31+,33+/m1/s1
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n/an/a 170n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151187
PNG
(US8987313, 11)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C37H46N6O5S2/c1-25(2)35-40-30(23-49-35)20-42(3)37(47)43-21-31(44)18-33(43)34(45)39-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)41-36(46)48-22-32-19-38-24-50-32/h4-13,19,23-25,28-29,31,33,44H,14-18,20-22H2,1-3H3,(H,39,45)(H,41,46)/t28-,29-,31+,33-/m0/s1
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n/an/a 120n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151190
PNG
(US8987313, 21)
Show SMILES CC(C)c1nc(CN(C)C(=O)NC2(CCN(C)CC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C39H51N7O4S2/c1-28(2)35-41-33(26-51-35)24-46(4)37(48)44-39(17-19-45(3)20-18-39)36(47)42-31(21-29-11-7-5-8-12-29)15-16-32(22-30-13-9-6-10-14-30)43-38(49)50-25-34-23-40-27-52-34/h5-14,23,26-28,31-32H,15-22,24-25H2,1-4H3,(H,42,47)(H,43,49)(H,44,48)/t31-,32-/m1/s1
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n/an/a 190n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151199
PNG
(US8987313, 24)
Show SMILES CC(C)c1nc(CN(C)C(=O)NC2(CCNCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C38H49N7O4S2/c1-27(2)34-41-32(25-50-34)23-45(3)36(47)44-38(16-18-39-19-17-38)35(46)42-30(20-28-10-6-4-7-11-28)14-15-31(21-29-12-8-5-9-13-29)43-37(48)49-24-33-22-40-26-51-33/h4-13,22,25-27,30-31,39H,14-21,23-24H2,1-3H3,(H,42,46)(H,43,48)(H,44,47)/t30-,31-/m1/s1
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n/an/a 150n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151191
PNG
(US8987313, 25)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2CCN(C)C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C38H49N7O4S2/c1-27(2)36-41-32(25-50-36)22-44(4)38(48)45-18-17-43(3)23-34(45)35(46)40-30(19-28-11-7-5-8-12-28)15-16-31(20-29-13-9-6-10-14-29)42-37(47)49-24-33-21-39-26-51-33/h5-14,21,25-27,30-31,34H,15-20,22-24H2,1-4H3,(H,40,46)(H,42,47)/t30-,31-,34+/m1/s1
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n/an/a 140n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151192
PNG
(US8987313, 29)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2C[C@@H](N)C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C37H47N7O4S2/c1-25(2)35-41-31(23-49-35)21-43(3)37(47)44-20-28(38)18-33(44)34(45)40-29(16-26-10-6-4-7-11-26)14-15-30(17-27-12-8-5-9-13-27)42-36(46)48-22-32-19-39-24-50-32/h4-13,19,23-25,28-30,33H,14-18,20-22,38H2,1-3H3,(H,40,45)(H,42,46)/t28-,29+,30+,33-/m0/s1
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n/an/a 190n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151200
PNG
(US8987313, 30)
Show SMILES CN[C@H]1C[C@H](N(C1)C(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C38H49N7O4S2/c1-26(2)36-42-32(24-50-36)21-44(4)38(48)45-22-31(39-3)19-34(45)35(46)41-29(17-27-11-7-5-8-12-27)15-16-30(18-28-13-9-6-10-14-28)43-37(47)49-23-33-20-40-25-51-33/h5-14,20,24-26,29-31,34,39H,15-19,21-23H2,1-4H3,(H,41,46)(H,43,47)/t29-,30-,31+,34+/m1/s1
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n/an/a 170n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151201
PNG
(US8987313, 31)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2C[C@H](C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)N(C)C)cs1
Show InChI InChI=1S/C39H51N7O4S2/c1-27(2)37-42-32(25-51-37)22-45(5)39(49)46-23-33(44(3)4)20-35(46)36(47)41-30(18-28-12-8-6-9-13-28)16-17-31(19-29-14-10-7-11-15-29)43-38(48)50-24-34-21-40-26-52-34/h6-15,21,25-27,30-31,33,35H,16-20,22-24H2,1-5H3,(H,41,47)(H,43,48)/t30-,31-,33+,35+/m1/s1
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n/an/a 150n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151193
PNG
(US8987313, 32)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2C[C@H](C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)N2CCOCC2)cs1
Show InChI InChI=1S/C41H53N7O5S2/c1-29(2)39-44-34(27-54-39)24-46(3)41(51)48-25-35(47-16-18-52-19-17-47)22-37(48)38(49)43-32(20-30-10-6-4-7-11-30)14-15-33(21-31-12-8-5-9-13-31)45-40(50)53-26-36-23-42-28-55-36/h4-13,23,27-29,32-33,35,37H,14-22,24-26H2,1-3H3,(H,43,49)(H,45,50)/t32-,33-,35+,37+/m1/s1
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n/an/a 120n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151194
PNG
(US8987313, 35)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)N2CCOCC2)cs1
Show InChI InChI=1S/C41H53N7O5S2/c1-29(2)39-44-34(27-54-39)24-46(3)41(51)48-25-35(47-16-18-52-19-17-47)22-37(48)38(49)43-32(20-30-10-6-4-7-11-30)14-15-33(21-31-12-8-5-9-13-31)45-40(50)53-26-36-23-42-28-55-36/h4-13,23,27-29,32-33,35,37H,14-22,24-26H2,1-3H3,(H,43,49)(H,45,50)/t32-,33-,35+,37-/m0/s1
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n/an/a<100n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151195
PNG
(US8987313, 36)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2C[C@H](C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)NC(C)=O)cs1
Show InChI InChI=1S/C39H49N7O5S2/c1-26(2)37-43-33(24-52-37)21-45(4)39(50)46-22-32(41-27(3)47)19-35(46)36(48)42-30(17-28-11-7-5-8-12-28)15-16-31(18-29-13-9-6-10-14-29)44-38(49)51-23-34-20-40-25-53-34/h5-14,20,24-26,30-32,35H,15-19,21-23H2,1-4H3,(H,41,47)(H,42,48)(H,44,49)/t30-,31-,32+,35+/m1/s1
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n/an/a<100n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151196
PNG
(US8987313, 39)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C37H46N6O4S2/c1-26(2)35-40-31(24-48-35)22-42(3)37(46)43-18-10-15-33(43)34(44)39-29(19-27-11-6-4-7-12-27)16-17-30(20-28-13-8-5-9-14-28)41-36(45)47-23-32-21-38-25-49-32/h4-9,11-14,21,24-26,29-30,33H,10,15-20,22-23H2,1-3H3,(H,39,44)(H,41,45)/t29-,30-,33+/m1/s1
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n/an/a 130n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151197
PNG
(US8987313, 42)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C37H46N6O4S2/c1-26(2)35-40-31(24-48-35)22-42(3)37(46)43-18-10-15-33(43)34(44)39-29(19-27-11-6-4-7-12-27)16-17-30(20-28-13-8-5-9-14-28)41-36(45)47-23-32-21-38-25-49-32/h4-9,11-14,21,24-26,29-30,33H,10,15-20,22-23H2,1-3H3,(H,39,44)(H,41,45)/t29-,30-,33-/m1/s1
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n/an/a 110n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151185
PNG
(US8987313, 5)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C37H46N6O5S2/c1-25(2)35-40-30(23-49-35)20-42(3)37(47)43-21-31(44)18-33(43)34(45)39-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)41-36(46)48-22-32-19-38-24-50-32/h4-13,19,23-25,28-29,31,33,44H,14-18,20-22H2,1-3H3,(H,39,45)(H,41,46)/t28-,29-,31-,33+/m1/s1
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n/an/a 230n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151186
PNG
(US8987313, 8)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2C[C@@H](O)C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C37H46N6O5S2/c1-25(2)35-40-30(23-49-35)20-42(3)37(47)43-21-31(44)18-33(43)34(45)39-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)41-36(46)48-22-32-19-38-24-50-32/h4-13,19,23-25,28-29,31,33,44H,14-18,20-22H2,1-3H3,(H,39,45)(H,41,46)/t28-,29-,31+,33+/m1/s1
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n/an/a 240n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151187
PNG
(US8987313, 11)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C37H46N6O5S2/c1-25(2)35-40-30(23-49-35)20-42(3)37(47)43-21-31(44)18-33(43)34(45)39-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)41-36(46)48-22-32-19-38-24-50-32/h4-13,19,23-25,28-29,31,33,44H,14-18,20-22H2,1-3H3,(H,39,45)(H,41,46)/t28-,29-,31+,33-/m0/s1
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n/an/a 300n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151190
PNG
(US8987313, 21)
Show SMILES CC(C)c1nc(CN(C)C(=O)NC2(CCN(C)CC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C39H51N7O4S2/c1-28(2)35-41-33(26-51-35)24-46(4)37(48)44-39(17-19-45(3)20-18-39)36(47)42-31(21-29-11-7-5-8-12-29)15-16-32(22-30-13-9-6-10-14-30)43-38(49)50-25-34-23-40-27-52-34/h5-14,23,26-28,31-32H,15-22,24-25H2,1-4H3,(H,42,47)(H,43,49)(H,44,48)/t31-,32-/m1/s1
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n/an/a 340n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151199
PNG
(US8987313, 24)
Show SMILES CC(C)c1nc(CN(C)C(=O)NC2(CCNCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C38H49N7O4S2/c1-27(2)34-41-32(25-50-34)23-45(3)36(47)44-38(16-18-39-19-17-38)35(46)42-30(20-28-10-6-4-7-11-28)14-15-31(21-29-12-8-5-9-13-29)43-37(48)49-24-33-22-40-26-51-33/h4-13,22,25-27,30-31,39H,14-21,23-24H2,1-3H3,(H,42,46)(H,43,48)(H,44,47)/t30-,31-/m1/s1
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n/an/a 340n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151191
PNG
(US8987313, 25)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2CCN(C)C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C38H49N7O4S2/c1-27(2)36-41-32(25-50-36)22-44(4)38(48)45-18-17-43(3)23-34(45)35(46)40-30(19-28-11-7-5-8-12-28)15-16-31(20-29-13-9-6-10-14-29)42-37(47)49-24-33-21-39-26-51-33/h5-14,21,25-27,30-31,34H,15-20,22-24H2,1-4H3,(H,40,46)(H,42,47)/t30-,31-,34+/m1/s1
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n/an/a 300n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151192
PNG
(US8987313, 29)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2C[C@@H](N)C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C37H47N7O4S2/c1-25(2)35-41-31(23-49-35)21-43(3)37(47)44-20-28(38)18-33(44)34(45)40-29(16-26-10-6-4-7-11-26)14-15-30(17-27-12-8-5-9-13-27)42-36(46)48-22-32-19-39-24-50-32/h4-13,19,23-25,28-30,33H,14-18,20-22,38H2,1-3H3,(H,40,45)(H,42,46)/t28-,29+,30+,33-/m0/s1
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n/an/a 310n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151200
PNG
(US8987313, 30)
Show SMILES CN[C@H]1C[C@H](N(C1)C(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C38H49N7O4S2/c1-26(2)36-42-32(24-50-36)21-44(4)38(48)45-22-31(39-3)19-34(45)35(46)41-29(17-27-11-7-5-8-12-27)15-16-30(18-28-13-9-6-10-14-28)43-37(47)49-23-33-20-40-25-51-33/h5-14,20,24-26,29-31,34,39H,15-19,21-23H2,1-4H3,(H,41,46)(H,43,47)/t29-,30-,31+,34+/m1/s1
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n/an/a 360n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151201
PNG
(US8987313, 31)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2C[C@H](C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)N(C)C)cs1
Show InChI InChI=1S/C39H51N7O4S2/c1-27(2)37-42-32(25-51-37)22-45(5)39(49)46-23-33(44(3)4)20-35(46)36(47)41-30(18-28-12-8-6-9-13-28)16-17-31(19-29-14-10-7-11-15-29)43-38(48)50-24-34-21-40-26-52-34/h6-15,21,25-27,30-31,33,35H,16-20,22-24H2,1-5H3,(H,41,47)(H,43,48)/t30-,31-,33+,35+/m1/s1
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n/an/a 330n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151193
PNG
(US8987313, 32)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2C[C@H](C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)N2CCOCC2)cs1
Show InChI InChI=1S/C41H53N7O5S2/c1-29(2)39-44-34(27-54-39)24-46(3)41(51)48-25-35(47-16-18-52-19-17-47)22-37(48)38(49)43-32(20-30-10-6-4-7-11-30)14-15-33(21-31-12-8-5-9-13-31)45-40(50)53-26-36-23-42-28-55-36/h4-13,23,27-29,32-33,35,37H,14-22,24-26H2,1-3H3,(H,43,49)(H,45,50)/t32-,33-,35+,37+/m1/s1
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n/an/a 350n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151194
PNG
(US8987313, 35)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)N2CCOCC2)cs1
Show InChI InChI=1S/C41H53N7O5S2/c1-29(2)39-44-34(27-54-39)24-46(3)41(51)48-25-35(47-16-18-52-19-17-47)22-37(48)38(49)43-32(20-30-10-6-4-7-11-30)14-15-33(21-31-12-8-5-9-13-31)45-40(50)53-26-36-23-42-28-55-36/h4-13,23,27-29,32-33,35,37H,14-22,24-26H2,1-3H3,(H,43,49)(H,45,50)/t32-,33-,35+,37-/m0/s1
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n/an/a 150n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151195
PNG
(US8987313, 36)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2C[C@H](C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)NC(C)=O)cs1
Show InChI InChI=1S/C39H49N7O5S2/c1-26(2)37-43-33(24-52-37)21-45(4)39(50)46-22-32(41-27(3)47)19-35(46)36(48)42-30(17-28-11-7-5-8-12-28)15-16-31(18-29-13-9-6-10-14-29)44-38(49)51-23-34-20-40-25-53-34/h5-14,20,24-26,30-32,35H,15-19,21-23H2,1-4H3,(H,41,47)(H,42,48)(H,44,49)/t30-,31-,32+,35+/m1/s1
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n/an/a 370n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM151196
PNG
(US8987313, 39)
Show SMILES CC(C)c1nc(CN(C)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C37H46N6O4S2/c1-26(2)35-40-31(24-48-35)22-42(3)37(46)43-18-10-15-33(43)34(44)39-29(19-27-11-6-4-7-12-27)16-17-30(20-28-13-8-5-9-14-28)41-36(45)47-23-32-21-38-25-49-32/h4-9,11-14,21,24-26,29-30,33H,10,15-20,22-23H2,1-3H3,(H,39,44)(H,41,45)/t29-,30-,33+/m1/s1
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n/an/a 260n/an/an/an/an/a37



Gilead Sciences, Inc.

US Patent


Assay Description
The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-...


US Patent US8987313 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XRJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM119125
PNG
(GS4)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)NCCCCNC(=O)OCc1cncs1
Show InChI InChI=1S/C23H36N6O4S2/c1-15(2)19(28-22(31)29(5)11-17-13-34-21(27-17)16(3)4)20(30)25-8-6-7-9-26-23(32)33-12-18-10-24-14-35-18/h10,13-16,19H,6-9,11-12H2,1-5H3,(H,25,30)(H,26,32)(H,28,31)/t19-/m0/s1
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n/an/an/a 1.50E+3n/an/an/a7.4n/a



University of California at Irvine



Assay Description
Ligand binidng to CYP3A4 was monitored in 50 mM phosphate (pH 7.4) containing 20% glycerol and 1 mM DTT. The protein was titrated with small aliquots...


Biochemistry 52: 4474-81 (2013)


Article DOI: 10.1021/bi4005396
BindingDB Entry DOI: 10.7270/Q2PZ57GJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)