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13 similar compounds to monomer 119126

Compile data set for download or QSAR
Wt: 702.9
BDBM151196
Wt: 702.9
BDBM151197
Wt: 731.9
BDBM151199
Wt: 524.7
BDBM119125
Wt: 568.7
BDBM119127
Wt: 656.9
BDBM119128
Wt: 747.9
BDBM50447467
Wt: 676.8
BDBM50447388
Wt: 705.9
BDBM50447472
Wt: 704.9
BDBM50447392
Wt: 704.9
BDBM50447393
Wt: 580.8
BDBM50447394
Wt: 704.9
BDBM50447395

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 41 hits for monomerid = 151196,151197,151199,119125,119127,119128,50447467,50447388,50447472,50447392,50447393,50447394,50447395   
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 2C9


(Homo sapiens (Human))
BDBM50447472
PNG
(CHEMBL3115177)
Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C36H47N7O4S2/c1-25(2)34-40-30(23-48-34)21-43(3)35(45)42-32(16-17-37)33(44)39-28(18-26-10-6-4-7-11-26)14-15-29(19-27-12-8-5-9-13-27)41-36(46)47-22-31-20-38-24-49-31/h4-13,20,23-25,28-29,32H,14-19,21-22,37H2,1-3H3,(H,39,44)(H,41,46)(H,42,45)/t28-,29-,32+/m1/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


Bioorg Med Chem Lett 24: 995-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM119128
PNG
(GS7)
Show SMILES CCC[C@@H](CC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(C)C)NC(=O)OCc1cncs1
Show InChI InChI=1S/C33H48N6O4S2/c1-7-11-25(37-33(42)43-19-28-17-34-21-45-28)14-15-26(16-24-12-9-8-10-13-24)35-30(40)29(22(2)3)38-32(41)39(6)18-27-20-44-31(36-27)23(4)5/h8-10,12-13,17,20-23,25-26,29H,7,11,14-16,18-19H2,1-6H3,(H,35,40)(H,37,42)(H,38,41)/t25-,26+,29-/m0/s1
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n/an/a 2.80E+3n/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))
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)
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))
BDBM119127
PNG
(GS6)
Show SMILES CC[C@@H](CC[C@H](CC)NC(=O)[C@H](CO)NC(=O)N(C)Cc1csc(n1)C(C)C)NC(=O)OCc1cncs1
Show InChI InChI=1S/C25H40N6O5S2/c1-6-17(8-9-18(7-2)29-25(35)36-13-20-10-26-15-38-20)27-22(33)21(12-32)30-24(34)31(5)11-19-14-37-23(28-19)16(3)4/h10,14-18,21,32H,6-9,11-13H2,1-5H3,(H,27,33)(H,29,35)(H,30,34)/t17-,18-,21-/m0/s1
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n/an/an/a 2.30E+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)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM119128
PNG
(GS7)
Show SMILES CCC[C@@H](CC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(C)C)NC(=O)OCc1cncs1
Show InChI InChI=1S/C33H48N6O4S2/c1-7-11-25(37-33(42)43-19-28-17-34-21-45-28)14-15-26(16-24-12-9-8-10-13-24)35-30(40)29(22(2)3)38-32(41)39(6)18-27-20-44-31(36-27)23(4)5/h8-10,12-13,17,20-23,25-26,29H,7,11,14-16,18-19H2,1-6H3,(H,35,40)(H,37,42)(H,38,41)/t25-,26+,29-/m0/s1
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n/an/an/a 40n/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))
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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US Patent
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))
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))
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))
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))
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 2D6 (2D6)


(Homo sapiens (Human))
BDBM50447388
PNG
(CHEMBL3114738)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
Show InChI InChI=1S/C35H44N6O4S2/c1-23(2)31(40-34(43)41(5)19-27-21-46-33(37-27)24(3)4)32(42)38-29(16-25-12-8-6-9-13-25)30(17-26-14-10-7-11-15-26)39-35(44)45-20-28-18-36-22-47-28/h6-15,18,21-24,29-31H,16-17,19-20H2,1-5H3,(H,38,42)(H,39,44)(H,40,43)/t29-,30-,31-/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 24: 989-94 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.058
BindingDB Entry DOI: 10.7270/Q2639R75
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50447392
PNG
(CHEMBL3114724)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N(CCCCN(Cc1ccccc1)C(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C37H48N6O4S2/c1-27(2)33(40-36(45)41(5)23-31-25-48-34(39-31)28(3)4)35(44)42(21-29-14-8-6-9-15-29)18-12-13-19-43(22-30-16-10-7-11-17-30)37(46)47-24-32-20-38-26-49-32/h6-11,14-17,20,25-28,33H,12-13,18-19,21-24H2,1-5H3,(H,40,45)/t33-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 24: 989-94 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.058
BindingDB Entry DOI: 10.7270/Q2639R75
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50447393
PNG
(CHEMBL3114722)
Show SMILES CC(C)[C@H](NC(=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/C37H48N6O4S2/c1-25(2)33(42-36(45)43(5)21-31-23-48-35(40-31)26(3)4)34(44)39-29(18-27-12-8-6-9-13-27)16-17-30(19-28-14-10-7-11-15-28)41-37(46)47-22-32-20-38-24-49-32/h6-15,20,23-26,29-30,33H,16-19,21-22H2,1-5H3,(H,39,44)(H,41,46)(H,42,45)/t29-,30-,33-/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 24: 989-94 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.058
BindingDB Entry DOI: 10.7270/Q2639R75
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50447394
PNG
(CHEMBL3114719)
Show SMILES CC[C@@H](CC[C@H](CC)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(C)C)NC(=O)OCc1cncs1
Show InChI InChI=1S/C27H44N6O4S2/c1-8-19(10-11-20(9-2)31-27(36)37-14-22-12-28-16-39-22)29-24(34)23(17(3)4)32-26(35)33(7)13-21-15-38-25(30-21)18(5)6/h12,15-20,23H,8-11,13-14H2,1-7H3,(H,29,34)(H,31,36)(H,32,35)/t19-,20-,23-/m0/s1
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n/an/a 6.50E+3n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 24: 989-94 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.058
BindingDB Entry DOI: 10.7270/Q2639R75
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50447395
PNG
(CHEMBL3114713)
Show SMILES CC(C)[C@H](NC(=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/C37H48N6O4S2/c1-25(2)33(42-36(45)43(5)21-31-23-48-35(40-31)26(3)4)34(44)39-29(18-27-12-8-6-9-13-27)16-17-30(19-28-14-10-7-11-15-28)41-37(46)47-22-32-20-38-24-49-32/h6-15,20,23-26,29-30,33H,16-19,21-22H2,1-5H3,(H,39,44)(H,41,46)(H,42,45)/t29-,30-,33+/m1/s1
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n/an/a 2.90E+3n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 24: 989-94 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.058
BindingDB Entry DOI: 10.7270/Q2639R75
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50447388
PNG
(CHEMBL3114738)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
Show InChI InChI=1S/C35H44N6O4S2/c1-23(2)31(40-34(43)41(5)19-27-21-46-33(37-27)24(3)4)32(42)38-29(16-25-12-8-6-9-13-25)30(17-26-14-10-7-11-15-26)39-35(44)45-20-28-18-36-22-47-28/h6-15,18,21-24,29-31H,16-17,19-20H2,1-5H3,(H,38,42)(H,39,44)(H,40,43)/t29-,30-,31-/m0/s1
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Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


Bioorg Med Chem Lett 24: 989-94 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.058
BindingDB Entry DOI: 10.7270/Q2639R75
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50447392
PNG
(CHEMBL3114724)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N(CCCCN(Cc1ccccc1)C(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C37H48N6O4S2/c1-27(2)33(40-36(45)41(5)23-31-25-48-34(39-31)28(3)4)35(44)42(21-29-14-8-6-9-15-29)18-12-13-19-43(22-30-16-10-7-11-17-30)37(46)47-24-32-20-38-26-49-32/h6-11,14-17,20,25-28,33H,12-13,18-19,21-24H2,1-5H3,(H,40,45)/t33-/m0/s1
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n/an/a 3.40E+3n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


Bioorg Med Chem Lett 24: 989-94 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.058
BindingDB Entry DOI: 10.7270/Q2639R75
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50447393
PNG
(CHEMBL3114722)
Show SMILES CC(C)[C@H](NC(=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/C37H48N6O4S2/c1-25(2)33(42-36(45)43(5)21-31-23-48-35(40-31)26(3)4)34(44)39-29(18-27-12-8-6-9-13-27)16-17-30(19-28-14-10-7-11-15-28)41-37(46)47-22-32-20-38-24-49-32/h6-15,20,23-26,29-30,33H,16-19,21-22H2,1-5H3,(H,39,44)(H,41,46)(H,42,45)/t29-,30-,33-/m0/s1
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n/an/a 1.38E+4n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


Bioorg Med Chem Lett 24: 989-94 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.058
BindingDB Entry DOI: 10.7270/Q2639R75
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50447394
PNG
(CHEMBL3114719)
Show SMILES CC[C@@H](CC[C@H](CC)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(C)C)NC(=O)OCc1cncs1
Show InChI InChI=1S/C27H44N6O4S2/c1-8-19(10-11-20(9-2)31-27(36)37-14-22-12-28-16-39-22)29-24(34)23(17(3)4)32-26(35)33(7)13-21-15-38-25(30-21)18(5)6/h12,15-20,23H,8-11,13-14H2,1-7H3,(H,29,34)(H,31,36)(H,32,35)/t19-,20-,23-/m0/s1
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n/an/a 1.34E+4n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


Bioorg Med Chem Lett 24: 989-94 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.058
BindingDB Entry DOI: 10.7270/Q2639R75
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50447395
PNG
(CHEMBL3114713)
Show SMILES CC(C)[C@H](NC(=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/C37H48N6O4S2/c1-25(2)33(42-36(45)43(5)21-31-23-48-35(40-31)26(3)4)34(44)39-29(18-27-12-8-6-9-13-27)16-17-30(19-28-14-10-7-11-15-28)41-37(46)47-22-32-20-38-24-49-32/h6-15,20,23-26,29-30,33H,16-19,21-22H2,1-5H3,(H,39,44)(H,41,46)(H,42,45)/t29-,30-,33+/m1/s1
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n/an/a 6.80E+3n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


Bioorg Med Chem Lett 24: 989-94 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.058
BindingDB Entry DOI: 10.7270/Q2639R75
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50447388
PNG
(CHEMBL3114738)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
Show InChI InChI=1S/C35H44N6O4S2/c1-23(2)31(40-34(43)41(5)19-27-21-46-33(37-27)24(3)4)32(42)38-29(16-25-12-8-6-9-13-25)30(17-26-14-10-7-11-15-26)39-35(44)45-20-28-18-36-22-47-28/h6-15,18,21-24,29-31H,16-17,19-20H2,1-5H3,(H,38,42)(H,39,44)(H,40,43)/t29-,30-,31-/m0/s1
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n/an/a 8.70E+3n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


Bioorg Med Chem Lett 24: 989-94 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.058
BindingDB Entry DOI: 10.7270/Q2639R75
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50447392
PNG
(CHEMBL3114724)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N(CCCCN(Cc1ccccc1)C(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C37H48N6O4S2/c1-27(2)33(40-36(45)41(5)23-31-25-48-34(39-31)28(3)4)35(44)42(21-29-14-8-6-9-15-29)18-12-13-19-43(22-30-16-10-7-11-17-30)37(46)47-24-32-20-38-26-49-32/h6-11,14-17,20,25-28,33H,12-13,18-19,21-24H2,1-5H3,(H,40,45)/t33-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


Bioorg Med Chem Lett 24: 989-94 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.058
BindingDB Entry DOI: 10.7270/Q2639R75
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50447393
PNG
(CHEMBL3114722)
Show SMILES CC(C)[C@H](NC(=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/C37H48N6O4S2/c1-25(2)33(42-36(45)43(5)21-31-23-48-35(40-31)26(3)4)34(44)39-29(18-27-12-8-6-9-13-27)16-17-30(19-28-14-10-7-11-15-28)41-37(46)47-22-32-20-38-24-49-32/h6-15,20,23-26,29-30,33H,16-19,21-22H2,1-5H3,(H,39,44)(H,41,46)(H,42,45)/t29-,30-,33-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


Bioorg Med Chem Lett 24: 989-94 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.058
BindingDB Entry DOI: 10.7270/Q2639R75
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50447394
PNG
(CHEMBL3114719)
Show SMILES CC[C@@H](CC[C@H](CC)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(C)C)NC(=O)OCc1cncs1
Show InChI InChI=1S/C27H44N6O4S2/c1-8-19(10-11-20(9-2)31-27(36)37-14-22-12-28-16-39-22)29-24(34)23(17(3)4)32-26(35)33(7)13-21-15-38-25(30-21)18(5)6/h12,15-20,23H,8-11,13-14H2,1-7H3,(H,29,34)(H,31,36)(H,32,35)/t19-,20-,23-/m0/s1
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n/an/a 7.80E+3n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


Bioorg Med Chem Lett 24: 989-94 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.058
BindingDB Entry DOI: 10.7270/Q2639R75
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50447395
PNG
(CHEMBL3114713)
Show SMILES CC(C)[C@H](NC(=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/C37H48N6O4S2/c1-25(2)33(42-36(45)43(5)21-31-23-48-35(40-31)26(3)4)34(44)39-29(18-27-12-8-6-9-13-27)16-17-30(19-28-14-10-7-11-15-28)41-37(46)47-22-32-20-38-24-49-32/h6-15,20,23-26,29-30,33H,16-19,21-22H2,1-5H3,(H,39,44)(H,41,46)(H,42,45)/t29-,30-,33+/m1/s1
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n/an/a 9.30E+3n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


Bioorg Med Chem Lett 24: 989-94 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.058
BindingDB Entry DOI: 10.7270/Q2639R75
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50447388
PNG
(CHEMBL3114738)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
Show InChI InChI=1S/C35H44N6O4S2/c1-23(2)31(40-34(43)41(5)19-27-21-46-33(37-27)24(3)4)32(42)38-29(16-25-12-8-6-9-13-25)30(17-26-14-10-7-11-15-26)39-35(44)45-20-28-18-36-22-47-28/h6-15,18,21-24,29-31H,16-17,19-20H2,1-5H3,(H,38,42)(H,39,44)(H,40,43)/t29-,30-,31-/m0/s1
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n/an/a 2.29E+4n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


Bioorg Med Chem Lett 24: 989-94 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.058
BindingDB Entry DOI: 10.7270/Q2639R75
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50447392
PNG
(CHEMBL3114724)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N(CCCCN(Cc1ccccc1)C(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C37H48N6O4S2/c1-27(2)33(40-36(45)41(5)23-31-25-48-34(39-31)28(3)4)35(44)42(21-29-14-8-6-9-15-29)18-12-13-19-43(22-30-16-10-7-11-17-30)37(46)47-24-32-20-38-26-49-32/h6-11,14-17,20,25-28,33H,12-13,18-19,21-24H2,1-5H3,(H,40,45)/t33-/m0/s1
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Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


Bioorg Med Chem Lett 24: 989-94 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.058
BindingDB Entry DOI: 10.7270/Q2639R75
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50447393
PNG
(CHEMBL3114722)
Show SMILES CC(C)[C@H](NC(=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/C37H48N6O4S2/c1-25(2)33(42-36(45)43(5)21-31-23-48-35(40-31)26(3)4)34(44)39-29(18-27-12-8-6-9-13-27)16-17-30(19-28-14-10-7-11-15-28)41-37(46)47-22-32-20-38-24-49-32/h6-15,20,23-26,29-30,33H,16-19,21-22H2,1-5H3,(H,39,44)(H,41,46)(H,42,45)/t29-,30-,33-/m0/s1
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Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


Bioorg Med Chem Lett 24: 989-94 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.058
BindingDB Entry DOI: 10.7270/Q2639R75
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50447394
PNG
(CHEMBL3114719)
Show SMILES CC[C@@H](CC[C@H](CC)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(C)C)NC(=O)OCc1cncs1
Show InChI InChI=1S/C27H44N6O4S2/c1-8-19(10-11-20(9-2)31-27(36)37-14-22-12-28-16-39-22)29-24(34)23(17(3)4)32-26(35)33(7)13-21-15-38-25(30-21)18(5)6/h12,15-20,23H,8-11,13-14H2,1-7H3,(H,29,34)(H,31,36)(H,32,35)/t19-,20-,23-/m0/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


Bioorg Med Chem Lett 24: 989-94 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.058
BindingDB Entry DOI: 10.7270/Q2639R75
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50447395
PNG
(CHEMBL3114713)
Show SMILES CC(C)[C@H](NC(=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/C37H48N6O4S2/c1-25(2)33(42-36(45)43(5)21-31-23-48-35(40-31)26(3)4)34(44)39-29(18-27-12-8-6-9-13-27)16-17-30(19-28-14-10-7-11-15-28)41-37(46)47-22-32-20-38-24-49-32/h6-15,20,23-26,29-30,33H,16-19,21-22H2,1-5H3,(H,39,44)(H,41,46)(H,42,45)/t29-,30-,33+/m1/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


Bioorg Med Chem Lett 24: 989-94 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.058
BindingDB Entry DOI: 10.7270/Q2639R75
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50447467
PNG
(CHEMBL3115188)
Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CCNC(C)=O)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C38H49N7O5S2/c1-26(2)36-42-32(24-51-36)22-45(4)37(48)44-34(17-18-40-27(3)46)35(47)41-30(19-28-11-7-5-8-12-28)15-16-31(20-29-13-9-6-10-14-29)43-38(49)50-23-33-21-39-25-52-33/h5-14,21,24-26,30-31,34H,15-20,22-23H2,1-4H3,(H,40,46)(H,41,47)(H,43,49)(H,44,48)/t30-,31-,34-/m0/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


Bioorg Med Chem Lett 24: 995-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50447472
PNG
(CHEMBL3115177)
Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C36H47N7O4S2/c1-25(2)34-40-30(23-48-34)21-43(3)35(45)42-32(16-17-37)33(44)39-28(18-26-10-6-4-7-11-26)14-15-29(19-27-12-8-5-9-13-27)41-36(46)47-22-31-20-38-24-49-31/h4-13,20,23-25,28-29,32H,14-19,21-22,37H2,1-3H3,(H,39,44)(H,41,46)(H,42,45)/t28-,29-,32+/m1/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


Bioorg Med Chem Lett 24: 995-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50447467
PNG
(CHEMBL3115188)
Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CCNC(C)=O)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C38H49N7O5S2/c1-26(2)36-42-32(24-51-36)22-45(4)37(48)44-34(17-18-40-27(3)46)35(47)41-30(19-28-11-7-5-8-12-28)15-16-31(20-29-13-9-6-10-14-29)43-38(49)50-23-33-21-39-25-52-33/h5-14,21,24-26,30-31,34H,15-20,22-23H2,1-4H3,(H,40,46)(H,41,47)(H,43,49)(H,44,48)/t30-,31-,34-/m0/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


Bioorg Med Chem Lett 24: 995-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50447472
PNG
(CHEMBL3115177)
Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C36H47N7O4S2/c1-25(2)34-40-30(23-48-34)21-43(3)35(45)42-32(16-17-37)33(44)39-28(18-26-10-6-4-7-11-26)14-15-29(19-27-12-8-5-9-13-27)41-36(46)47-22-31-20-38-24-49-31/h4-13,20,23-25,28-29,32H,14-19,21-22,37H2,1-3H3,(H,39,44)(H,41,46)(H,42,45)/t28-,29-,32+/m1/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


Bioorg Med Chem Lett 24: 995-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50447467
PNG
(CHEMBL3115188)
Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CCNC(C)=O)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C38H49N7O5S2/c1-26(2)36-42-32(24-51-36)22-45(4)37(48)44-34(17-18-40-27(3)46)35(47)41-30(19-28-11-7-5-8-12-28)15-16-31(20-29-13-9-6-10-14-29)43-38(49)50-23-33-21-39-25-52-33/h5-14,21,24-26,30-31,34H,15-20,22-23H2,1-4H3,(H,40,46)(H,41,47)(H,43,49)(H,44,48)/t30-,31-,34-/m0/s1
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n/an/a 800n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 24: 995-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50447472
PNG
(CHEMBL3115177)
Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C36H47N7O4S2/c1-25(2)34-40-30(23-48-34)21-43(3)35(45)42-32(16-17-37)33(44)39-28(18-26-10-6-4-7-11-26)14-15-29(19-27-12-8-5-9-13-27)41-36(46)47-22-31-20-38-24-49-31/h4-13,20,23-25,28-29,32H,14-19,21-22,37H2,1-3H3,(H,39,44)(H,41,46)(H,42,45)/t28-,29-,32+/m1/s1
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n/an/a 800n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 24: 995-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50447467
PNG
(CHEMBL3115188)
Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CCNC(C)=O)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C38H49N7O5S2/c1-26(2)36-42-32(24-51-36)22-45(4)37(48)44-34(17-18-40-27(3)46)35(47)41-30(19-28-11-7-5-8-12-28)15-16-31(20-29-13-9-6-10-14-29)43-38(49)50-23-33-21-39-25-52-33/h5-14,21,24-26,30-31,34H,15-20,22-23H2,1-4H3,(H,40,46)(H,41,47)(H,43,49)(H,44,48)/t30-,31-,34-/m0/s1
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n/an/a 1.55E+4n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


Bioorg Med Chem Lett 24: 995-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.057
BindingDB Entry DOI: 10.7270/Q2P270M7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM119127
PNG
(GS6)
Show SMILES CC[C@@H](CC[C@H](CC)NC(=O)[C@H](CO)NC(=O)N(C)Cc1csc(n1)C(C)C)NC(=O)OCc1cncs1
Show InChI InChI=1S/C25H40N6O5S2/c1-6-17(8-9-18(7-2)29-25(35)36-13-20-10-26-15-38-20)27-22(33)21(12-32)30-24(34)31(5)11-19-14-37-23(28-19)16(3)4/h10,14-18,21,32H,6-9,11-13H2,1-5H3,(H,27,33)(H,29,35)(H,30,34)/t17-,18-,21-/m0/s1
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n/an/a 9.70E+3n/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)