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Compile Data Set for Download or QSAR

Found 53 hits with Last Name = 'mcbrayer' and Initial = 'tr'   
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))
BDBM50432235
PNG
(CHEMBL2347323)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c(Br)[nH]1)-c1ccc(cc1)N=[N+]=[N-] |r|
Show InChI InChI=1S/C20H24BrN7O3/c1-11(2)15(24-20(30)31-3)19(29)28-10-4-5-14(28)18-23-16(17(21)25-18)12-6-8-13(9-7-12)26-27-22/h6-9,11,14-15H,4-5,10H2,1-3H3,(H,23,25)(H,24,30)/t14-,15-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50002692
PNG
((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Swedish University Agricultural Sciences

Curated by ChEMBL


Assay Description
Inhibition of human TK1 by liquid scintillation counting


Bioorg Med Chem 18: 3261-9 (2010)


Article DOI: 10.1016/j.bmc.2010.03.023
BindingDB Entry DOI: 10.7270/Q2QN66Z0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50387086
PNG
(CHEMBL2047191)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c(F)[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1nc([nH]c1F)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H48F2N8O6/c1-21(2)29(45-39(53)55-5)37(51)49-19-7-9-27(49)35-43-31(33(41)47-35)25-15-11-23(12-16-25)24-13-17-26(18-14-24)32-34(42)48-36(44-32)28-10-8-20-50(28)38(52)30(22(3)4)46-40(54)56-6/h11-18,21-22,27-30H,7-10,19-20H2,1-6H3,(H,43,47)(H,44,48)(H,45,53)(H,46,54)/t27-,28-,29-,30-/m0/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 22: 4864-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.039
BindingDB Entry DOI: 10.7270/Q2CJ8FHP
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (Human))
BDBM50356463
PNG
(CHEMBL1911841)
Show SMILES C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(nc12)-n1ccnn1 |r|
Show InChI InChI=1S/C13H16N8O4/c1-13(24)8(23)6(4-22)25-11(13)20-5-15-7-9(14)17-12(18-10(7)20)21-3-2-16-19-21/h2-3,5-6,8,11,22-24H,4H2,1H3,(H2,14,17,18)/t6-,8-,11-,13-/m1/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of adenosine deaminase assessed as conversion of adenosine to inosine


Bioorg Med Chem Lett 21: 6788-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.034
BindingDB Entry DOI: 10.7270/Q29W0FWD
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50432236
PNG
(CHEMBL2347159)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)N=[N+]=[N-] |r|
Show InChI InChI=1S/C20H25N7O3/c1-12(2)17(24-20(29)30-3)19(28)27-10-4-5-16(27)18-22-11-15(23-18)13-6-8-14(9-7-13)25-26-21/h6-9,11-12,16-17H,4-5,10H2,1-3H3,(H,22,23)(H,24,29)/t16-,17-/m0/s1
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n/an/a 5.10E+3n/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50432234
PNG
(CHEMBL2347328)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C27H29F3N4O3/c1-16(2)23(33-26(36)37-3)25(35)34-14-4-5-22(34)24-31-15-21(32-24)19-8-6-17(7-9-19)18-10-12-20(13-11-18)27(28,29)30/h6-13,15-16,22-23H,4-5,14H2,1-3H3,(H,31,32)(H,33,36)/t22-,23-/m0/s1
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n/an/a 6.50E+3n/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50432233
PNG
(CHEMBL2347337)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(CO)cc1 |r|
Show InChI InChI=1S/C27H32N4O4/c1-17(2)24(30-27(34)35-3)26(33)31-14-4-5-23(31)25-28-15-22(29-25)21-12-10-20(11-13-21)19-8-6-18(16-32)7-9-19/h6-13,15,17,23-24,32H,4-5,14,16H2,1-3H3,(H,28,29)(H,30,34)/t23-,24-/m0/s1
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n/an/a 6.90E+3n/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/a 7.20E+3n/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/a 7.20E+3n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 22: 4864-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.039
BindingDB Entry DOI: 10.7270/Q2CJ8FHP
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50432234
PNG
(CHEMBL2347328)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C27H29F3N4O3/c1-16(2)23(33-26(36)37-3)25(35)34-14-4-5-22(34)24-31-15-21(32-24)19-8-6-17(7-9-19)18-10-12-20(13-11-18)27(28,29)30/h6-13,15-16,22-23H,4-5,14H2,1-3H3,(H,31,32)(H,33,36)/t22-,23-/m0/s1
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n/an/a 9.10E+3n/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
Thymidine kinase


(Ureaplasma parvum)
BDBM50002692
PNG
((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
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n/an/a 1.25E+4n/an/an/an/an/an/a



Swedish University Agricultural Sciences

Curated by ChEMBL


Assay Description
Inhibition of Ureaplasma parvum thymidine kinase by liquid scintillation counting


Bioorg Med Chem 18: 3261-9 (2010)


Article DOI: 10.1016/j.bmc.2010.03.023
BindingDB Entry DOI: 10.7270/Q2QN66Z0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50387085
PNG
(CHEMBL2047188)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c(Cl)[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1nc([nH]c1Cl)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H48Cl2N8O6/c1-21(2)29(45-39(53)55-5)37(51)49-19-7-9-27(49)35-43-31(33(41)47-35)25-15-11-23(12-16-25)24-13-17-26(18-14-24)32-34(42)48-36(44-32)28-10-8-20-50(28)38(52)30(22(3)4)46-40(54)56-6/h11-18,21-22,27-30H,7-10,19-20H2,1-6H3,(H,43,47)(H,44,48)(H,45,53)(H,46,54)/t27-,28-,29-,30-/m0/s1
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n/an/a 1.38E+4n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 22: 4864-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.039
BindingDB Entry DOI: 10.7270/Q2CJ8FHP
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50432233
PNG
(CHEMBL2347337)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(CO)cc1 |r|
Show InChI InChI=1S/C27H32N4O4/c1-17(2)24(30-27(34)35-3)26(33)31-14-4-5-23(31)25-28-15-22(29-25)21-12-10-20(11-13-21)19-8-6-18(16-32)7-9-19/h6-13,15,17,23-24,32H,4-5,14,16H2,1-3H3,(H,28,29)(H,30,34)/t23-,24-/m0/s1
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n/an/a 3.12E+4n/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50317617
PNG
(3'-(4-(4-Fluorophenyl)-1,2,3-triazole-1-yl)-2'-deo...)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(nn2)-c2ccc(F)cc2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H18FN5O4/c1-10-7-23(18(27)20-17(10)26)16-6-14(15(9-25)28-16)24-8-13(21-22-24)11-2-4-12(19)5-3-11/h2-5,7-8,14-16,25H,6,9H2,1H3,(H,20,26,27)/t14-,15+,16+/m0/s1
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n/an/a 4.40E+4n/an/an/an/an/an/a



Swedish University Agricultural Sciences

Curated by ChEMBL


Assay Description
Inhibition of human TK1 by liquid scintillation counting


Bioorg Med Chem 18: 3261-9 (2010)


Article DOI: 10.1016/j.bmc.2010.03.023
BindingDB Entry DOI: 10.7270/Q2QN66Z0
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50432235
PNG
(CHEMBL2347323)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c(Br)[nH]1)-c1ccc(cc1)N=[N+]=[N-] |r|
Show InChI InChI=1S/C20H24BrN7O3/c1-11(2)15(24-20(30)31-3)19(29)28-10-4-5-14(28)18-23-16(17(21)25-18)12-6-8-13(9-7-12)26-27-22/h6-9,11,14-15H,4-5,10H2,1-3H3,(H,23,25)(H,24,30)/t14-,15-/m0/s1
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n/an/a 5.05E+4n/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50432235
PNG
(CHEMBL2347323)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c(Br)[nH]1)-c1ccc(cc1)N=[N+]=[N-] |r|
Show InChI InChI=1S/C20H24BrN7O3/c1-11(2)15(24-20(30)31-3)19(29)28-10-4-5-14(28)18-23-16(17(21)25-18)12-6-8-13(9-7-12)26-27-22/h6-9,11,14-15H,4-5,10H2,1-3H3,(H,23,25)(H,24,30)/t14-,15-/m0/s1
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Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50314841
PNG
(3'-(4-(2-Pyridine)-1,2,3-triazole-1-yl)-2'-deoxyth...)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(nn2)-c2ccccn2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C17H18N6O4/c1-10-7-22(17(26)19-16(10)25)15-6-13(14(9-24)27-15)23-8-12(20-21-23)11-4-2-3-5-18-11/h2-5,7-8,13-15,24H,6,9H2,1H3,(H,19,25,26)/t13-,14+,15+/m0/s1
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n/an/a 5.30E+4n/an/an/an/an/an/a



Swedish University Agricultural Sciences

Curated by ChEMBL


Assay Description
Inhibition of human TK1 by liquid scintillation counting


Bioorg Med Chem 18: 3261-9 (2010)


Article DOI: 10.1016/j.bmc.2010.03.023
BindingDB Entry DOI: 10.7270/Q2QN66Z0
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50432233
PNG
(CHEMBL2347337)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(CO)cc1 |r|
Show InChI InChI=1S/C27H32N4O4/c1-17(2)24(30-27(34)35-3)26(33)31-14-4-5-23(31)25-28-15-22(29-25)21-12-10-20(11-13-21)19-8-6-18(16-32)7-9-19/h6-13,15,17,23-24,32H,4-5,14,16H2,1-3H3,(H,28,29)(H,30,34)/t23-,24-/m0/s1
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n/an/a 5.67E+4n/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/a 5.95E+4n/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/a 5.95E+4n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 22: 4864-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.039
BindingDB Entry DOI: 10.7270/Q2CJ8FHP
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50317618
PNG
(3'-(4-(2-Phenyl-ethyl)-1,2,3-triazole-1-yl)-2'-deo...)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(CCc3ccccc3)nn2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C20H23N5O4/c1-13-10-24(20(28)21-19(13)27)18-9-16(17(12-26)29-18)25-11-15(22-23-25)8-7-14-5-3-2-4-6-14/h2-6,10-11,16-18,26H,7-9,12H2,1H3,(H,21,27,28)/t16-,17+,18+/m0/s1
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n/an/a 6.00E+4n/an/an/an/an/an/a



Swedish University Agricultural Sciences

Curated by ChEMBL


Assay Description
Inhibition of human TK1 by liquid scintillation counting


Bioorg Med Chem 18: 3261-9 (2010)


Article DOI: 10.1016/j.bmc.2010.03.023
BindingDB Entry DOI: 10.7270/Q2QN66Z0
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50432234
PNG
(CHEMBL2347328)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C27H29F3N4O3/c1-16(2)23(33-26(36)37-3)25(35)34-14-4-5-22(34)24-31-15-21(32-24)19-8-6-17(7-9-19)18-10-12-20(13-11-18)27(28,29)30/h6-13,15-16,22-23H,4-5,14H2,1-3H3,(H,31,32)(H,33,36)/t22-,23-/m0/s1
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n/an/a 6.21E+4n/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
Thymidine kinase


(Ureaplasma parvum)
BDBM50317617
PNG
(3'-(4-(4-Fluorophenyl)-1,2,3-triazole-1-yl)-2'-deo...)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(nn2)-c2ccc(F)cc2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H18FN5O4/c1-10-7-23(18(27)20-17(10)26)16-6-14(15(9-25)28-16)24-8-13(21-22-24)11-2-4-12(19)5-3-11/h2-5,7-8,14-16,25H,6,9H2,1H3,(H,20,26,27)/t14-,15+,16+/m0/s1
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n/an/a 7.10E+4n/an/an/an/an/an/a



Swedish University Agricultural Sciences

Curated by ChEMBL


Assay Description
Inhibition of Ureaplasma parvum thymidine kinase by liquid scintillation counting


Bioorg Med Chem 18: 3261-9 (2010)


Article DOI: 10.1016/j.bmc.2010.03.023
BindingDB Entry DOI: 10.7270/Q2QN66Z0
More data for this
Ligand-Target Pair
Thymidine kinase


(Ureaplasma parvum)
BDBM50314837
PNG
(3'-(4-Benzyl-1,2,3-triazol-1-yl)-3'-deoxy-beta-D-t...)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(Cc3ccccc3)nn2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C19H21N5O4/c1-12-9-23(19(27)20-18(12)26)17-8-15(16(11-25)28-17)24-10-14(21-22-24)7-13-5-3-2-4-6-13/h2-6,9-10,15-17,25H,7-8,11H2,1H3,(H,20,26,27)/t15-,16+,17+/m0/s1
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n/an/a 7.30E+4n/an/an/an/an/an/a



Swedish University Agricultural Sciences

Curated by ChEMBL


Assay Description
Inhibition of Ureaplasma parvum thymidine kinase by liquid scintillation counting


Bioorg Med Chem 18: 3261-9 (2010)


Article DOI: 10.1016/j.bmc.2010.03.023
BindingDB Entry DOI: 10.7270/Q2QN66Z0
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50314837
PNG
(3'-(4-Benzyl-1,2,3-triazol-1-yl)-3'-deoxy-beta-D-t...)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(Cc3ccccc3)nn2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C19H21N5O4/c1-12-9-23(19(27)20-18(12)26)17-8-15(16(11-25)28-17)24-10-14(21-22-24)7-13-5-3-2-4-6-13/h2-6,9-10,15-17,25H,7-8,11H2,1H3,(H,20,26,27)/t15-,16+,17+/m0/s1
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n/an/a 7.80E+4n/an/an/an/an/an/a



Swedish University Agricultural Sciences

Curated by ChEMBL


Assay Description
Inhibition of human TK1 by liquid scintillation counting


Bioorg Med Chem 18: 3261-9 (2010)


Article DOI: 10.1016/j.bmc.2010.03.023
BindingDB Entry DOI: 10.7270/Q2QN66Z0
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50432235
PNG
(CHEMBL2347323)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c(Br)[nH]1)-c1ccc(cc1)N=[N+]=[N-] |r|
Show InChI InChI=1S/C20H24BrN7O3/c1-11(2)15(24-20(30)31-3)19(29)28-10-4-5-14(28)18-23-16(17(21)25-18)12-6-8-13(9-7-12)26-27-22/h6-9,11,14-15H,4-5,10H2,1-3H3,(H,23,25)(H,24,30)/t14-,15-/m0/s1
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n/an/a 8.09E+4n/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50387085
PNG
(CHEMBL2047188)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c(Cl)[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1nc([nH]c1Cl)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H48Cl2N8O6/c1-21(2)29(45-39(53)55-5)37(51)49-19-7-9-27(49)35-43-31(33(41)47-35)25-15-11-23(12-16-25)24-13-17-26(18-14-24)32-34(42)48-36(44-32)28-10-8-20-50(28)38(52)30(22(3)4)46-40(54)56-6/h11-18,21-22,27-30H,7-10,19-20H2,1-6H3,(H,43,47)(H,44,48)(H,45,53)(H,46,54)/t27-,28-,29-,30-/m0/s1
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n/an/a 8.16E+4n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 22: 4864-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.039
BindingDB Entry DOI: 10.7270/Q2CJ8FHP
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50432234
PNG
(CHEMBL2347328)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C27H29F3N4O3/c1-16(2)23(33-26(36)37-3)25(35)34-14-4-5-22(34)24-31-15-21(32-24)19-8-6-17(7-9-19)18-10-12-20(13-11-18)27(28,29)30/h6-13,15-16,22-23H,4-5,14H2,1-3H3,(H,31,32)(H,33,36)/t22-,23-/m0/s1
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n/an/a 8.29E+4n/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50317619
PNG
(3'-(4-Pentyl-1,2,3-triazol-1-yl)-3'-deoxythymidine...)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(CCCCl)nn2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C15H20ClN5O4/c1-9-6-20(15(24)17-14(9)23)13-5-11(12(8-22)25-13)21-7-10(18-19-21)3-2-4-16/h6-7,11-13,22H,2-5,8H2,1H3,(H,17,23,24)/t11-,12+,13+/m0/s1
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n/an/a 8.60E+4n/an/an/an/an/an/a



Swedish University Agricultural Sciences

Curated by ChEMBL


Assay Description
Inhibition of human TK1 by liquid scintillation counting


Bioorg Med Chem 18: 3261-9 (2010)


Article DOI: 10.1016/j.bmc.2010.03.023
BindingDB Entry DOI: 10.7270/Q2QN66Z0
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50314836
PNG
(3'-(4-Phenyl-1,2,3-triazol-1-yl)-3'-deoxythymidine...)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(nn2)-c2ccccc2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H19N5O4/c1-11-8-22(18(26)19-17(11)25)16-7-14(15(10-24)27-16)23-9-13(20-21-23)12-5-3-2-4-6-12/h2-6,8-9,14-16,24H,7,10H2,1H3,(H,19,25,26)/t14-,15+,16+/m0/s1
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n/an/a 9.90E+4n/an/an/an/an/an/a



Swedish University Agricultural Sciences

Curated by ChEMBL


Assay Description
Inhibition of human TK1 by liquid scintillation counting


Bioorg Med Chem 18: 3261-9 (2010)


Article DOI: 10.1016/j.bmc.2010.03.023
BindingDB Entry DOI: 10.7270/Q2QN66Z0
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50432233
PNG
(CHEMBL2347337)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(CO)cc1 |r|
Show InChI InChI=1S/C27H32N4O4/c1-17(2)24(30-27(34)35-3)26(33)31-14-4-5-23(31)25-28-15-22(29-25)21-12-10-20(11-13-21)19-8-6-18(16-32)7-9-19/h6-13,15,17,23-24,32H,4-5,14,16H2,1-3H3,(H,28,29)(H,30,34)/t23-,24-/m0/s1
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Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50432236
PNG
(CHEMBL2347159)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)N=[N+]=[N-] |r|
Show InChI InChI=1S/C20H25N7O3/c1-12(2)17(24-20(29)30-3)19(28)27-10-4-5-16(27)18-22-11-15(23-18)13-6-8-14(9-7-13)25-26-21/h6-9,11-12,16-17H,4-5,10H2,1-3H3,(H,22,23)(H,24,29)/t16-,17-/m0/s1
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Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50387086
PNG
(CHEMBL2047191)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c(F)[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1nc([nH]c1F)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H48F2N8O6/c1-21(2)29(45-39(53)55-5)37(51)49-19-7-9-27(49)35-43-31(33(41)47-35)25-15-11-23(12-16-25)24-13-17-26(18-14-24)32-34(42)48-36(44-32)28-10-8-20-50(28)38(52)30(22(3)4)46-40(54)56-6/h11-18,21-22,27-30H,7-10,19-20H2,1-6H3,(H,43,47)(H,44,48)(H,45,53)(H,46,54)/t27-,28-,29-,30-/m0/s1
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Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 22: 4864-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.039
BindingDB Entry DOI: 10.7270/Q2CJ8FHP
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50387086
PNG
(CHEMBL2047191)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c(F)[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1nc([nH]c1F)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H48F2N8O6/c1-21(2)29(45-39(53)55-5)37(51)49-19-7-9-27(49)35-43-31(33(41)47-35)25-15-11-23(12-16-25)24-13-17-26(18-14-24)32-34(42)48-36(44-32)28-10-8-20-50(28)38(52)30(22(3)4)46-40(54)56-6/h11-18,21-22,27-30H,7-10,19-20H2,1-6H3,(H,43,47)(H,44,48)(H,45,53)(H,46,54)/t27-,28-,29-,30-/m0/s1
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Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 22: 4864-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.039
BindingDB Entry DOI: 10.7270/Q2CJ8FHP
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50387085
PNG
(CHEMBL2047188)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c(Cl)[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1nc([nH]c1Cl)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H48Cl2N8O6/c1-21(2)29(45-39(53)55-5)37(51)49-19-7-9-27(49)35-43-31(33(41)47-35)25-15-11-23(12-16-25)24-13-17-26(18-14-24)32-34(42)48-36(44-32)28-10-8-20-50(28)38(52)30(22(3)4)46-40(54)56-6/h11-18,21-22,27-30H,7-10,19-20H2,1-6H3,(H,43,47)(H,44,48)(H,45,53)(H,46,54)/t27-,28-,29-,30-/m0/s1
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Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 22: 4864-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.039
BindingDB Entry DOI: 10.7270/Q2CJ8FHP
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 22: 4864-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.039
BindingDB Entry DOI: 10.7270/Q2CJ8FHP
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50387086
PNG
(CHEMBL2047191)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c(F)[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1nc([nH]c1F)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H48F2N8O6/c1-21(2)29(45-39(53)55-5)37(51)49-19-7-9-27(49)35-43-31(33(41)47-35)25-15-11-23(12-16-25)24-13-17-26(18-14-24)32-34(42)48-36(44-32)28-10-8-20-50(28)38(52)30(22(3)4)46-40(54)56-6/h11-18,21-22,27-30H,7-10,19-20H2,1-6H3,(H,43,47)(H,44,48)(H,45,53)(H,46,54)/t27-,28-,29-,30-/m0/s1
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Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 22: 4864-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.039
BindingDB Entry DOI: 10.7270/Q2CJ8FHP
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50387085
PNG
(CHEMBL2047188)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c(Cl)[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1nc([nH]c1Cl)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H48Cl2N8O6/c1-21(2)29(45-39(53)55-5)37(51)49-19-7-9-27(49)35-43-31(33(41)47-35)25-15-11-23(12-16-25)24-13-17-26(18-14-24)32-34(42)48-36(44-32)28-10-8-20-50(28)38(52)30(22(3)4)46-40(54)56-6/h11-18,21-22,27-30H,7-10,19-20H2,1-6H3,(H,43,47)(H,44,48)(H,45,53)(H,46,54)/t27-,28-,29-,30-/m0/s1
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Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 22: 4864-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.039
BindingDB Entry DOI: 10.7270/Q2CJ8FHP
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 22: 4864-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.039
BindingDB Entry DOI: 10.7270/Q2CJ8FHP
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50432236
PNG
(CHEMBL2347159)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)N=[N+]=[N-] |r|
Show InChI InChI=1S/C20H25N7O3/c1-12(2)17(24-20(29)30-3)19(28)27-10-4-5-16(27)18-22-11-15(23-18)13-6-8-14(9-7-13)25-26-21/h6-9,11-12,16-17H,4-5,10H2,1-3H3,(H,22,23)(H,24,29)/t16-,17-/m0/s1
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Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50432236
PNG
(CHEMBL2347159)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)N=[N+]=[N-] |r|
Show InChI InChI=1S/C20H25N7O3/c1-12(2)17(24-20(29)30-3)19(28)27-10-4-5-16(27)18-22-11-15(23-18)13-6-8-14(9-7-13)25-26-21/h6-9,11-12,16-17H,4-5,10H2,1-3H3,(H,22,23)(H,24,29)/t16-,17-/m0/s1
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Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50317622
PNG
(3'-(4-(3-Chloro-propyl)-1,2,3-triazol-1-yl)-3'-deo...)
Show SMILES CCCc1cn(nn1)[C@H]1C[C@@H](O[C@@H]1CO)n1cc(C)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C15H21N5O4/c1-3-4-10-7-20(18-17-10)11-5-13(24-12(11)8-21)19-6-9(2)14(22)16-15(19)23/h6-7,11-13,21H,3-5,8H2,1-2H3,(H,16,22,23)/t11-,12+,13+/m0/s1
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Swedish University Agricultural Sciences

Curated by ChEMBL


Assay Description
Inhibition of human TK1 by liquid scintillation counting


Bioorg Med Chem 18: 3261-9 (2010)


Article DOI: 10.1016/j.bmc.2010.03.023
BindingDB Entry DOI: 10.7270/Q2QN66Z0
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50317620
PNG
(3'-(4-tert-Butyl-1,2,3-triazol-1-yl)-3'-deoxythymi...)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(nn2)C(C)(C)C)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C16H23N5O4/c1-9-6-20(15(24)17-14(9)23)13-5-10(11(8-22)25-13)21-7-12(18-19-21)16(2,3)4/h6-7,10-11,13,22H,5,8H2,1-4H3,(H,17,23,24)/t10-,11+,13+/m0/s1
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Swedish University Agricultural Sciences

Curated by ChEMBL


Assay Description
Inhibition of human TK1 by liquid scintillation counting


Bioorg Med Chem 18: 3261-9 (2010)


Article DOI: 10.1016/j.bmc.2010.03.023
BindingDB Entry DOI: 10.7270/Q2QN66Z0
More data for this
Ligand-Target Pair
Thymidine kinase


(Ureaplasma parvum)
BDBM50317618
PNG
(3'-(4-(2-Phenyl-ethyl)-1,2,3-triazole-1-yl)-2'-deo...)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(CCc3ccccc3)nn2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C20H23N5O4/c1-13-10-24(20(28)21-19(13)27)18-9-16(17(12-26)29-18)25-11-15(22-23-25)8-7-14-5-3-2-4-6-14/h2-6,10-11,16-18,26H,7-9,12H2,1H3,(H,21,27,28)/t16-,17+,18+/m0/s1
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Swedish University Agricultural Sciences

Curated by ChEMBL


Assay Description
Inhibition of Ureaplasma parvum thymidine kinase by liquid scintillation counting


Bioorg Med Chem 18: 3261-9 (2010)


Article DOI: 10.1016/j.bmc.2010.03.023
BindingDB Entry DOI: 10.7270/Q2QN66Z0
More data for this
Ligand-Target Pair
Thymidine kinase


(Ureaplasma parvum)
BDBM50317619
PNG
(3'-(4-Pentyl-1,2,3-triazol-1-yl)-3'-deoxythymidine...)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(CCCCl)nn2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C15H20ClN5O4/c1-9-6-20(15(24)17-14(9)23)13-5-11(12(8-22)25-13)21-7-10(18-19-21)3-2-4-16/h6-7,11-13,22H,2-5,8H2,1H3,(H,17,23,24)/t11-,12+,13+/m0/s1
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Swedish University Agricultural Sciences

Curated by ChEMBL


Assay Description
Inhibition of Ureaplasma parvum thymidine kinase by liquid scintillation counting


Bioorg Med Chem 18: 3261-9 (2010)


Article DOI: 10.1016/j.bmc.2010.03.023
BindingDB Entry DOI: 10.7270/Q2QN66Z0
More data for this
Ligand-Target Pair
Thymidine kinase


(Ureaplasma parvum)
BDBM50317621
PNG
(3'-(4-Propyl-1,2,3-triazol-1-yl)-3'-deoxythymidine...)
Show SMILES CCCCCc1cn(nn1)[C@H]1C[C@@H](O[C@@H]1CO)n1cc(C)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C17H25N5O4/c1-3-4-5-6-12-9-22(20-19-12)13-7-15(26-14(13)10-23)21-8-11(2)16(24)18-17(21)25/h8-9,13-15,23H,3-7,10H2,1-2H3,(H,18,24,25)/t13-,14+,15+/m0/s1
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Swedish University Agricultural Sciences

Curated by ChEMBL


Assay Description
Inhibition of Ureaplasma parvum thymidine kinase by liquid scintillation counting


Bioorg Med Chem 18: 3261-9 (2010)


Article DOI: 10.1016/j.bmc.2010.03.023
BindingDB Entry DOI: 10.7270/Q2QN66Z0
More data for this
Ligand-Target Pair
Thymidine kinase


(Ureaplasma parvum)
BDBM50314836
PNG
(3'-(4-Phenyl-1,2,3-triazol-1-yl)-3'-deoxythymidine...)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(nn2)-c2ccccc2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H19N5O4/c1-11-8-22(18(26)19-17(11)25)16-7-14(15(10-24)27-16)23-9-13(20-21-23)12-5-3-2-4-6-12/h2-6,8-9,14-16,24H,7,10H2,1H3,(H,19,25,26)/t14-,15+,16+/m0/s1
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Swedish University Agricultural Sciences

Curated by ChEMBL


Assay Description
Inhibition of Ureaplasma parvum thymidine kinase by liquid scintillation counting


Bioorg Med Chem 18: 3261-9 (2010)


Article DOI: 10.1016/j.bmc.2010.03.023
BindingDB Entry DOI: 10.7270/Q2QN66Z0
More data for this
Ligand-Target Pair
Thymidine kinase


(Ureaplasma parvum)
BDBM50317622
PNG
(3'-(4-(3-Chloro-propyl)-1,2,3-triazol-1-yl)-3'-deo...)
Show SMILES CCCc1cn(nn1)[C@H]1C[C@@H](O[C@@H]1CO)n1cc(C)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C15H21N5O4/c1-3-4-10-7-20(18-17-10)11-5-13(24-12(11)8-21)19-6-9(2)14(22)16-15(19)23/h6-7,11-13,21H,3-5,8H2,1-2H3,(H,16,22,23)/t11-,12+,13+/m0/s1
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n/an/a 2.08E+5n/an/an/an/an/an/a



Swedish University Agricultural Sciences

Curated by ChEMBL


Assay Description
Inhibition of Ureaplasma parvum thymidine kinase by liquid scintillation counting


Bioorg Med Chem 18: 3261-9 (2010)


Article DOI: 10.1016/j.bmc.2010.03.023
BindingDB Entry DOI: 10.7270/Q2QN66Z0
More data for this
Ligand-Target Pair
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