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4 similar compounds to monomer 119127

Compile data set for download or QSAR
Wt: 524.7
BDBM119125
Wt: 552.7
BDBM119126
Wt: 692.8
BDBM50447468
Wt: 580.8
BDBM50447394

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 119125,119126,50447468,50447394   
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))
BDBM119126
PNG
(GS5)
Show SMILES C[C@@H](CC[C@H](C)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(C)C)NC(=O)OCc1cncs1
Show InChI InChI=1S/C25H40N6O4S2/c1-15(2)21(30-24(33)31(7)11-19-13-36-23(29-19)16(3)4)22(32)27-17(5)8-9-18(6)28-25(34)35-12-20-10-26-14-37-20/h10,13-18,21H,8-9,11-12H2,1-7H3,(H,27,32)(H,28,34)(H,30,33)/t17-,18-,21-/m0/s1
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n/an/a 1.00E+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
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))
BDBM119126
PNG
(GS5)
Show SMILES C[C@@H](CC[C@H](C)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(C)C)NC(=O)OCc1cncs1
Show InChI InChI=1S/C25H40N6O4S2/c1-15(2)21(30-24(33)31(7)11-19-13-36-23(29-19)16(3)4)22(32)27-17(5)8-9-18(6)28-25(34)35-12-20-10-26-14-37-20/h10,13-18,21H,8-9,11-12H2,1-7H3,(H,27,32)(H,28,34)(H,30,33)/t17-,18-,21-/m0/s1
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n/an/an/a 400n/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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM119126
PNG
(GS5)
Show SMILES C[C@@H](CC[C@H](C)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(C)C)NC(=O)OCc1cncs1
Show InChI InChI=1S/C25H40N6O4S2/c1-15(2)21(30-24(33)31(7)11-19-13-36-23(29-19)16(3)4)22(32)27-17(5)8-9-18(6)28-25(34)35-12-20-10-26-14-37-20/h10,13-18,21H,8-9,11-12H2,1-7H3,(H,27,32)(H,28,34)(H,30,33)/t17-,18-,21-/m0/s1
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n/an/an/a 7.30E+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
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50447468
PNG
(CHEMBL3115187)
Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C35H44N6O5S2/c1-24(2)33-38-29(22-47-33)19-41(3)34(44)40-31(20-42)32(43)37-27(16-25-10-6-4-7-11-25)14-15-28(17-26-12-8-5-9-13-26)39-35(45)46-21-30-18-36-23-48-30/h4-13,18,22-24,27-28,31,42H,14-17,19-21H2,1-3H3,(H,37,43)(H,39,45)(H,40,44)/t27-,28-,31-/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 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 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 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 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 2C19


(Homo sapiens (Human))
BDBM50447468
PNG
(CHEMBL3115187)
Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C35H44N6O5S2/c1-24(2)33-38-29(22-47-33)19-41(3)34(44)40-31(20-42)32(43)37-27(16-25-10-6-4-7-11-25)14-15-28(17-26-12-8-5-9-13-26)39-35(45)46-21-30-18-36-23-48-30/h4-13,18,22-24,27-28,31,42H,14-17,19-21H2,1-3H3,(H,37,43)(H,39,45)(H,40,44)/t27-,28-,31-/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 1A


(Homo sapiens (Human))
BDBM50447468
PNG
(CHEMBL3115187)
Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C35H44N6O5S2/c1-24(2)33-38-29(22-47-33)19-41(3)34(44)40-31(20-42)32(43)37-27(16-25-10-6-4-7-11-25)14-15-28(17-26-12-8-5-9-13-26)39-35(45)46-21-30-18-36-23-48-30/h4-13,18,22-24,27-28,31,42H,14-17,19-21H2,1-3H3,(H,37,43)(H,39,45)(H,40,44)/t27-,28-,31-/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 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))
BDBM50447468
PNG
(CHEMBL3115187)
Show SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C35H44N6O5S2/c1-24(2)33-38-29(22-47-33)19-41(3)34(44)40-31(20-42)32(43)37-27(16-25-10-6-4-7-11-25)14-15-28(17-26-12-8-5-9-13-26)39-35(45)46-21-30-18-36-23-48-30/h4-13,18,22-24,27-28,31,42H,14-17,19-21H2,1-3H3,(H,37,43)(H,39,45)(H,40,44)/t27-,28-,31-/m0/s1
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n/an/a 1.30E+3n/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))
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