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Compile Data Set for Download or QSAR

Found 196 hits with Last Name = 'balog' and Initial = 'ja'   
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
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM317549
PNG
(3-(3-(3-(2,4- difluorophenyl)ureido)-4- (diisobuty...)
Show SMILES CC(C)CN(CC(C)C)c1ccc(cc1NC(=O)Nc1ccc(F)cc1F)C(CC(O)=O)C(F)(F)F
Show InChI InChI=1S/C25H30F5N3O3/c1-14(2)12-33(13-15(3)4)22-8-5-16(18(11-23(34)35)25(28,29)30)9-21(22)32-24(36)31-20-7-6-17(26)10-19(20)27/h5-10,14-15,18H,11-13H2,1-4H3,(H,34,35)(H2,31,32,36)
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n/an/a 0.700n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clea...


US Patent US9624188 (2017)

More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM317558
PNG
(US9624188, 49 | racemic)
Show SMILES CC(C)CN(C1CCCCC1)c1ccc(cc1NC(=O)Nc1ccc(C)cc1)C(C)CC(O)=O
Show InChI InChI=1S/C28H39N3O3/c1-19(2)18-31(24-8-6-5-7-9-24)26-15-12-22(21(4)16-27(32)33)17-25(26)30-28(34)29-23-13-10-20(3)11-14-23/h10-15,17,19,21,24H,5-9,16,18H2,1-4H3,(H,32,33)(H2,29,30,34)
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n/an/a 1n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clea...


US Patent US9624188 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM144614
PNG
(US8969586, 1 | US9598436, 1)
Show SMILES Cc1ccncc1-c1cccc2c(noc12)-c1ccccc1
Show InChI InChI=1S/C19H14N2O/c1-13-10-11-20-12-17(13)15-8-5-9-16-18(21-22-19(15)16)14-6-3-2-4-7-14/h2-12H,1H3
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n/an/a 1.10n/an/an/an/a7.225



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...


US Patent US8969586 (2015)


BindingDB Entry DOI: 10.7270/Q2MW2FVH
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM144614
PNG
(US8969586, 1 | US9598436, 1)
Show SMILES Cc1ccncc1-c1cccc2c(noc12)-c1ccccc1
Show InChI InChI=1S/C19H14N2O/c1-13-10-11-20-12-17(13)15-8-5-9-16-18(21-22-19(15)16)14-6-3-2-4-7-14/h2-12H,1H3
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n/an/a 1.10n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...


US Patent US9598436 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140958
PNG
(US8916553, 198)
Show SMILES Cc1cc(NS(C)(=O)=O)ccc1-c1cnccc1OCC(F)(F)F
Show InChI InChI=1S/C15H15F3N2O3S/c1-10-7-11(20-24(2,21)22)3-4-12(10)13-8-19-6-5-14(13)23-9-15(16,17)18/h3-8,20H,9H2,1-2H3
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n/an/a 1.40n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)


BindingDB Entry DOI: 10.7270/Q2XP73N9
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140963
PNG
(US8916553, 225)
Show SMILES COc1cc(NS(C)(=O)=O)ccc1-c1cnccc1C1CC1
Show InChI InChI=1S/C16H18N2O3S/c1-21-16-9-12(18-22(2,19)20)5-6-14(16)15-10-17-8-7-13(15)11-3-4-11/h5-11,18H,3-4H2,1-2H3
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n/an/a 2.10n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)


BindingDB Entry DOI: 10.7270/Q2XP73N9
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140959
PNG
(US8916553, 217)
Show SMILES COc1cc(NS(C)(=O)=O)ccc1-c1cnccc1C
Show InChI InChI=1S/C14H16N2O3S/c1-10-6-7-15-9-13(10)12-5-4-11(8-14(12)19-2)16-20(3,17)18/h4-9,16H,1-3H3
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n/an/a 2.5n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)


BindingDB Entry DOI: 10.7270/Q2XP73N9
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140936
PNG
(US8916553, 147)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(c(OC)c1)-c1cncc2ccccc12
Show InChI InChI=1S/C23H20N2O4S/c1-28-18-8-10-19(11-9-18)30(26,27)25-17-7-12-21(23(13-17)29-2)22-15-24-14-16-5-3-4-6-20(16)22/h3-15,25H,1-2H3
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n/an/a 2.70n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)


BindingDB Entry DOI: 10.7270/Q2XP73N9
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140934
PNG
(US8916553, 143)
Show SMILES COc1cc(NS(=O)(=O)c2ccccc2)ccc1-c1cncc2ccccc12
Show InChI InChI=1S/C22H18N2O3S/c1-27-22-13-17(24-28(25,26)18-8-3-2-4-9-18)11-12-20(22)21-15-23-14-16-7-5-6-10-19(16)21/h2-15,24H,1H3
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n/an/a 2.90n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)


BindingDB Entry DOI: 10.7270/Q2XP73N9
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM317548
PNG
(US9624188, 13 | racemic)
Show SMILES CC(C)CN(CC(C)C)c1ccc(cc1NC(=O)Nc1cc(C)no1)C(C)CC(O)=O
Show InChI InChI=1S/C23H34N4O4/c1-14(2)12-27(13-15(3)4)20-8-7-18(16(5)9-22(28)29)11-19(20)24-23(30)25-21-10-17(6)26-31-21/h7-8,10-11,14-16H,9,12-13H2,1-6H3,(H,28,29)(H2,24,25,30)
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n/an/a 3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clea...


US Patent US9624188 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140964
PNG
(US8916553, 228)
Show SMILES CS(=O)(=O)Nc1ccc(c(OC(F)(F)F)c1)-c1cncc2ccccc12
Show InChI InChI=1S/C17H13F3N2O3S/c1-26(23,24)22-12-6-7-14(16(8-12)25-17(18,19)20)15-10-21-9-11-4-2-3-5-13(11)15/h2-10,22H,1H3
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n/an/a 3.20n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)


BindingDB Entry DOI: 10.7270/Q2XP73N9
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM144616
PNG
(US8969586, 6 | US9598436, 6)
Show SMILES Cc1ccncc1-c1cccc2c(noc12)-c1ccc(F)cc1
Show InChI InChI=1S/C19H13FN2O/c1-12-9-10-21-11-17(12)15-3-2-4-16-18(22-23-19(15)16)13-5-7-14(20)8-6-13/h2-11H,1H3
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n/an/a 3.20n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...


US Patent US9598436 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM144616
PNG
(US8969586, 6 | US9598436, 6)
Show SMILES Cc1ccncc1-c1cccc2c(noc12)-c1ccc(F)cc1
Show InChI InChI=1S/C19H13FN2O/c1-12-9-10-21-11-17(12)15-3-2-4-16-18(22-23-19(15)16)13-5-7-14(20)8-6-13/h2-11H,1H3
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n/an/a 3.20n/an/an/an/a7.225



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...


US Patent US8969586 (2015)


BindingDB Entry DOI: 10.7270/Q2MW2FVH
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140953
PNG
(US8916553, 173)
Show SMILES COc1cc(NS(=O)(=O)Cc2ccc(Cl)cc2)ccc1-c1cncnc1C
Show InChI InChI=1S/C19H18ClN3O3S/c1-13-18(10-21-12-22-13)17-8-7-16(9-19(17)26-2)23-27(24,25)11-14-3-5-15(20)6-4-14/h3-10,12,23H,11H2,1-2H3
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n/an/a 3.40n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)


BindingDB Entry DOI: 10.7270/Q2XP73N9
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM144623
PNG
(US8969586, 86 | US9598436, 86)
Show SMILES Cc1ccncc1-c1ccnc2c(noc12)-c1ccc(F)cc1
Show InChI InChI=1S/C18H12FN3O/c1-11-6-8-20-10-15(11)14-7-9-21-17-16(22-23-18(14)17)12-2-4-13(19)5-3-12/h2-10H,1H3
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n/an/a 3.90n/an/an/an/a7.225



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...


US Patent US8969586 (2015)


BindingDB Entry DOI: 10.7270/Q2MW2FVH
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM144623
PNG
(US8969586, 86 | US9598436, 86)
Show SMILES Cc1ccncc1-c1ccnc2c(noc12)-c1ccc(F)cc1
Show InChI InChI=1S/C18H12FN3O/c1-11-6-8-20-10-15(11)14-7-9-21-17-16(22-23-18(14)17)12-2-4-13(19)5-3-12/h2-10H,1H3
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n/an/a 3.90n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...


US Patent US9598436 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM144627
PNG
(US8969586, 103 | US9598436, 103)
Show SMILES Nc1ncncc1-c1ccnc2c(csc12)-c1ccc(F)cc1Cl
Show InChI InChI=1S/C17H10ClFN4S/c18-14-5-9(19)1-2-10(14)13-7-24-16-11(3-4-22-15(13)16)12-6-21-8-23-17(12)20/h1-8H,(H2,20,21,23)
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n/an/a 4n/an/an/an/a7.225



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...


US Patent US8969586 (2015)


BindingDB Entry DOI: 10.7270/Q2MW2FVH
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM144626
PNG
(US8969586, 99 | US9598436, 99)
Show SMILES Fc1ccc(cc1)-c1csc2c(ccnc12)-c1cncnc1C1CC1
Show InChI InChI=1S/C20H14FN3S/c21-14-5-3-12(4-6-14)17-10-25-20-15(7-8-23-19(17)20)16-9-22-11-24-18(16)13-1-2-13/h3-11,13H,1-2H2
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n/an/a 4n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...


US Patent US9598436 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM144627
PNG
(US8969586, 103 | US9598436, 103)
Show SMILES Nc1ncncc1-c1ccnc2c(csc12)-c1ccc(F)cc1Cl
Show InChI InChI=1S/C17H10ClFN4S/c18-14-5-9(19)1-2-10(14)13-7-24-16-11(3-4-22-15(13)16)12-6-21-8-23-17(12)20/h1-8H,(H2,20,21,23)
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n/an/a 4n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...


US Patent US9598436 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM144626
PNG
(US8969586, 99 | US9598436, 99)
Show SMILES Fc1ccc(cc1)-c1csc2c(ccnc12)-c1cncnc1C1CC1
Show InChI InChI=1S/C20H14FN3S/c21-14-5-3-12(4-6-14)17-10-25-20-15(7-8-23-19(17)20)16-9-22-11-24-18(16)13-1-2-13/h3-11,13H,1-2H2
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n/an/a 4n/an/an/an/a7.225



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...


US Patent US8969586 (2015)


BindingDB Entry DOI: 10.7270/Q2MW2FVH
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM340834
PNG
(US9765018, Example 287)
Show SMILES CCCC(CCC)Oc1c(Br)cc(cc1NC(=O)Nc1ccccc1F)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C27H28BrFN6O2/c1-3-9-18(10-4-2)37-25-21(28)15-17(19-11-5-6-12-20(19)26-32-34-35-33-26)16-24(25)31-27(36)30-23-14-8-7-13-22(23)29/h5-8,11-16,18H,3-4,9-10H2,1-2H3,(H2,30,31,36)(H,32,33,34,35)
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n/an/a 4.49n/an/an/an/an/an/a



Bristol-Myers Squibb Company; Syngene International Limited; Bristol-Myers Squibb Company

US Patent


Assay Description
Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clea...


US Patent US9765018 (2017)

More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM317556
PNG
((r)-3-(3-(2-(4-cyanophenyl)acetamido)-4-(diisobuty...)
Show SMILES CC(C)CN(CC(C)C)c1ccc(cc1NC(=O)Cc1ccc(cc1)C#N)[C@H](C)CC(O)=O
Show InChI InChI=1S/C27H35N3O3/c1-18(2)16-30(17-19(3)4)25-11-10-23(20(5)12-27(32)33)14-24(25)29-26(31)13-21-6-8-22(15-28)9-7-21/h6-11,14,18-20H,12-13,16-17H2,1-5H3,(H,29,31)(H,32,33)/t20-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clea...


US Patent US9624188 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140946
PNG
(US8916553, 165)
Show SMILES COc1cc(NS(=O)(=O)c2ccccc2)ccc1-c1cncnc1C
Show InChI InChI=1S/C18H17N3O3S/c1-13-17(11-19-12-20-13)16-9-8-14(10-18(16)24-2)21-25(22,23)15-6-4-3-5-7-15/h3-12,21H,1-2H3
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n/an/a 5.40n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)


BindingDB Entry DOI: 10.7270/Q2XP73N9
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM340782
PNG
(1-(5-Butyl-4-propoxy-2′-(1H-tetrazol-5-yl)-[...)
Show SMILES CCCCc1cc(cc(NC(=O)Nc2ccc(C)cc2)c1OCCC)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C28H32N6O2/c1-4-6-9-20-17-21(23-10-7-8-11-24(23)27-31-33-34-32-27)18-25(26(20)36-16-5-2)30-28(35)29-22-14-12-19(3)13-15-22/h7-8,10-15,17-18H,4-6,9,16H2,1-3H3,(H2,29,30,35)(H,31,32,33,34)
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n/an/a 5.92n/an/an/an/an/an/a



Bristol-Myers Squibb Company; Syngene International Limited; Bristol-Myers Squibb Company

US Patent


Assay Description
Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clea...


US Patent US9765018 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140941
PNG
(US8916553, 160)
Show SMILES COc1cc(NS(=O)(=O)c2ccccn2)ccc1-c1cncc2ccccc12
Show InChI InChI=1S/C21H17N3O3S/c1-27-20-12-16(24-28(25,26)21-8-4-5-11-23-21)9-10-18(20)19-14-22-13-15-6-2-3-7-17(15)19/h2-14,24H,1H3
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n/an/a 6n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)


BindingDB Entry DOI: 10.7270/Q2XP73N9
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140940
PNG
(US8916553, 159)
Show SMILES COc1cc(NS(=O)(=O)C2CC2)ccc1-c1cncc2ccccc12
Show InChI InChI=1S/C19H18N2O3S/c1-24-19-10-14(21-25(22,23)15-7-8-15)6-9-17(19)18-12-20-11-13-4-2-3-5-16(13)18/h2-6,9-12,15,21H,7-8H2,1H3
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n/an/a 6.20n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)


BindingDB Entry DOI: 10.7270/Q2XP73N9
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM340833
PNG
(US9765018, Example 284)
Show SMILES CCCOc1c(C\C=C\CC)cc(cc1NC(=O)Nc1ccccc1F)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C28H29FN6O2/c1-3-5-6-11-19-17-20(21-12-7-8-13-22(21)27-32-34-35-33-27)18-25(26(19)37-16-4-2)31-28(36)30-24-15-10-9-14-23(24)29/h5-10,12-15,17-18H,3-4,11,16H2,1-2H3,(H2,30,31,36)(H,32,33,34,35)/b6-5+
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n/an/a 6.49n/an/an/an/an/an/a



Bristol-Myers Squibb Company; Syngene International Limited; Bristol-Myers Squibb Company

US Patent


Assay Description
Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clea...


US Patent US9765018 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140933
PNG
(US8916553, 142)
Show SMILES COc1cc(NS(C)(=O)=O)ccc1-c1cncc2ccccc12
Show InChI InChI=1S/C17H16N2O3S/c1-22-17-9-13(19-23(2,20)21)7-8-15(17)16-11-18-10-12-5-3-4-6-14(12)16/h3-11,19H,1-2H3
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n/an/a 6.60n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)


BindingDB Entry DOI: 10.7270/Q2XP73N9
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM317557
PNG
(3-(4-(diisobutylamino)-3-(3-(3-(trifluoromethyl)is...)
Show SMILES CC(C)CN(CC(C)C)c1ccc(cc1NC(=O)Nc1cc(no1)C(F)(F)F)C(C)CC(O)=O
Show InChI InChI=1S/C23H31F3N4O4/c1-13(2)11-30(12-14(3)4)18-7-6-16(15(5)8-21(31)32)9-17(18)27-22(33)28-20-10-19(29-34-20)23(24,25)26/h6-7,9-10,13-15H,8,11-12H2,1-5H3,(H,31,32)(H2,27,28,33)
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n/an/a 7n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clea...


US Patent US9624188 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140956
PNG
(US8916553, 184)
Show SMILES Cc1ccncc1-c1ccc(NS(=O)(=O)C2CC2)cc1OCC(F)(F)F
Show InChI InChI=1S/C17H17F3N2O3S/c1-11-6-7-21-9-15(11)14-5-2-12(22-26(23,24)13-3-4-13)8-16(14)25-10-17(18,19)20/h2,5-9,13,22H,3-4,10H2,1H3
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n/an/a 7.70n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)


BindingDB Entry DOI: 10.7270/Q2XP73N9
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM144625
PNG
(US8969586, 98 | US9598436, 98)
Show SMILES Cc1ncncc1-c1ccnc2c(csc12)-c1ccc(F)cc1
Show InChI InChI=1S/C18H12FN3S/c1-11-15(8-20-10-22-11)14-6-7-21-17-16(9-23-18(14)17)12-2-4-13(19)5-3-12/h2-10H,1H3
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n/an/a 8n/an/an/an/a7.225



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...


US Patent US8969586 (2015)


BindingDB Entry DOI: 10.7270/Q2MW2FVH
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM144625
PNG
(US8969586, 98 | US9598436, 98)
Show SMILES Cc1ncncc1-c1ccnc2c(csc12)-c1ccc(F)cc1
Show InChI InChI=1S/C18H12FN3S/c1-11-15(8-20-10-22-11)14-6-7-21-17-16(9-23-18(14)17)12-2-4-13(19)5-3-12/h2-10H,1H3
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n/an/a 8n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...


US Patent US9598436 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140938
PNG
(US8916553, 156)
Show SMILES CCS(=O)(=O)Nc1ccc(c(OC)c1)-c1cncc2ccccc12
Show InChI InChI=1S/C18H18N2O3S/c1-3-24(21,22)20-14-8-9-16(18(10-14)23-2)17-12-19-11-13-6-4-5-7-15(13)17/h4-12,20H,3H2,1-2H3
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n/an/a 8.10n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)


BindingDB Entry DOI: 10.7270/Q2XP73N9
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM183402
PNG
(US9145419, 35)
Show SMILES Cc1ccncc1-c1ccnn2c(cnc12)-c1cccs1
Show InChI InChI=1S/C16H12N4S/c1-11-4-6-17-9-13(11)12-5-7-19-20-14(10-18-16(12)20)15-3-2-8-21-15/h2-10H,1H3
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n/an/a 9n/an/an/an/a7.225



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...


US Patent US9145419 (2015)


BindingDB Entry DOI: 10.7270/Q208643N
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140949
PNG
(US8916553, 168)
Show SMILES COc1cc(NS(=O)(=O)Cc2ccccc2)ccc1-c1cncnc1C
Show InChI InChI=1S/C19H19N3O3S/c1-14-18(11-20-13-21-14)17-9-8-16(10-19(17)25-2)22-26(23,24)12-15-6-4-3-5-7-15/h3-11,13,22H,12H2,1-2H3
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n/an/a 9.60n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)


BindingDB Entry DOI: 10.7270/Q2XP73N9
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM340786
PNG
((E)-1-(4-Prop oxy-2′-(1H-tetrazol-5-yl)-5-(4...)
Show SMILES CCCOc1c(C\C=C/C(F)(F)F)cc(cc1NC(=O)Nc1ccc(C)cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C28H27F3N6O2/c1-3-15-39-25-19(7-6-14-28(29,30)31)16-20(22-8-4-5-9-23(22)26-34-36-37-35-26)17-24(25)33-27(38)32-21-12-10-18(2)11-13-21/h4-6,8-14,16-17H,3,7,15H2,1-2H3,(H2,32,33,38)(H,34,35,36,37)/b14-6-
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n/an/a 10n/an/an/an/an/an/a



Bristol-Myers Squibb Company; Syngene International Limited; Bristol-Myers Squibb Company

US Patent


Assay Description
Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clea...


US Patent US9765018 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140935
PNG
(US8916553, 144)
Show SMILES COc1cc(NS(=O)(=O)c2cccc3ccccc23)ccc1-c1cncc2ccccc12
Show InChI InChI=1S/C26H20N2O3S/c1-31-25-15-20(13-14-23(25)24-17-27-16-19-8-3-4-10-21(19)24)28-32(29,30)26-12-6-9-18-7-2-5-11-22(18)26/h2-17,28H,1H3
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n/an/a 11n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)


BindingDB Entry DOI: 10.7270/Q2XP73N9
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM317550
PNG
((r)-3-(4-(diisobutylamino)-3-(3-(pyrimidin-5-yl)ur...)
Show SMILES CC(C)CN(CC(C)C)c1ccc(cc1NC(=O)Nc1cncnc1)[C@H](C)CC(O)=O
Show InChI InChI=1S/C23H33N5O3/c1-15(2)12-28(13-16(3)4)21-7-6-18(17(5)8-22(29)30)9-20(21)27-23(31)26-19-10-24-14-25-11-19/h6-7,9-11,14-17H,8,12-13H2,1-5H3,(H,29,30)(H2,26,27,31)/t17-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clea...


US Patent US9624188 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM183396
PNG
(US9145419, 3)
Show SMILES CC(=O)c1ccccc1-c1cnc2c(ccnn12)-c1cnccc1C
Show InChI InChI=1S/C20H16N4O/c1-13-7-9-21-11-18(13)17-8-10-23-24-19(12-22-20(17)24)16-6-4-3-5-15(16)14(2)25/h3-12H,1-2H3
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n/an/a 16n/an/an/an/a7.225



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...


US Patent US9145419 (2015)


BindingDB Entry DOI: 10.7270/Q208643N
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM317554
PNG
((s)-3-(4-(diisobutylamino)-3-(3-(p-tolyl)ureido)ph...)
Show SMILES CC(C)CN(CC(C)C)c1ccc(cc1NC(=O)Nc1ccc(C)cc1)[C@@H](C)CC(O)=O
Show InChI InChI=1S/C26H37N3O3/c1-17(2)15-29(16-18(3)4)24-12-9-21(20(6)13-25(30)31)14-23(24)28-26(32)27-22-10-7-19(5)8-11-22/h7-12,14,17-18,20H,13,15-16H2,1-6H3,(H,30,31)(H2,27,28,32)/t20-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clea...


US Patent US9624188 (2017)

More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM340787
PNG
(3′-(3-Phenylpropyl)-4′-propoxy-5′...)
Show SMILES CCCOc1c(CCCc2ccccc2)cc(cc1NC(=O)Nc1ccc(C)cc1)-c1ccccc1C(O)=O
Show InChI InChI=1S/C33H34N2O4/c1-3-20-39-31-25(13-9-12-24-10-5-4-6-11-24)21-26(28-14-7-8-15-29(28)32(36)37)22-30(31)35-33(38)34-27-18-16-23(2)17-19-27/h4-8,10-11,14-19,21-22H,3,9,12-13,20H2,1-2H3,(H,36,37)(H2,34,35,38)
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n/an/a 20n/an/an/an/an/an/a



Bristol-Myers Squibb Company; Syngene International Limited; Bristol-Myers Squibb Company

US Patent


Assay Description
Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clea...


US Patent US9765018 (2017)

More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM340785
PNG
(1-(4-Propoxy-2′-(1H-tetrazol-5-yl)-5-(4,4,4-...)
Show SMILES CCCOc1c(CCCC(F)(F)F)cc(cc1NC(=O)Nc1ccc(C)cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C28H29F3N6O2/c1-3-15-39-25-19(7-6-14-28(29,30)31)16-20(22-8-4-5-9-23(22)26-34-36-37-35-26)17-24(25)33-27(38)32-21-12-10-18(2)11-13-21/h4-5,8-13,16-17H,3,6-7,14-15H2,1-2H3,(H2,32,33,38)(H,34,35,36,37)
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n/an/a 20n/an/an/an/an/an/a



Bristol-Myers Squibb Company; Syngene International Limited; Bristol-Myers Squibb Company

US Patent


Assay Description
Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clea...


US Patent US9765018 (2017)

More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM340835
PNG
(US9765018, Example 288)
Show SMILES CCCCCc1cc(cc(NC(=O)Nc2ccc(C)cc2)c1OCCC)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C29H34N6O2/c1-4-6-7-10-21-18-22(24-11-8-9-12-25(24)28-32-34-35-33-28)19-26(27(21)37-17-5-2)31-29(36)30-23-15-13-20(3)14-16-23/h8-9,11-16,18-19H,4-7,10,17H2,1-3H3,(H2,30,31,36)(H,32,33,34,35)
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n/an/a 20n/an/an/an/an/an/a



Bristol-Myers Squibb Company; Syngene International Limited; Bristol-Myers Squibb Company

US Patent


Assay Description
Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clea...


US Patent US9765018 (2017)

More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM340784
PNG
((E)-1-(5-(4,4-Difluorobuta-1,3-dien-1-yl)-4-propox...)
Show SMILES CCCOc1c(NC(=O)Nc2ccc(C)cc2)cc(cc1\C=C\C=C(F)F)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C28H26F2N6O2/c1-3-15-38-26-19(7-6-10-25(29)30)16-20(22-8-4-5-9-23(22)27-33-35-36-34-27)17-24(26)32-28(37)31-21-13-11-18(2)12-14-21/h4-14,16-17H,3,15H2,1-2H3,(H2,31,32,37)(H,33,34,35,36)/b7-6+
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n/an/a 20n/an/an/an/an/an/a



Bristol-Myers Squibb Company; Syngene International Limited; Bristol-Myers Squibb Company

US Patent


Assay Description
Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clea...


US Patent US9765018 (2017)

More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM317553
PNG
((r)-3-(4-(diisobutylamino)-3-(3-(2-methylpyrimidin...)
Show SMILES CC(C)CN(CC(C)C)c1ccc(cc1NC(=O)Nc1cnc(C)nc1)[C@H](C)CC(O)=O
Show InChI InChI=1S/C24H35N5O3/c1-15(2)13-29(14-16(3)4)22-8-7-19(17(5)9-23(30)31)10-21(22)28-24(32)27-20-11-25-18(6)26-12-20/h7-8,10-12,15-17H,9,13-14H2,1-6H3,(H,30,31)(H2,27,28,32)/t17-/m1/s1
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n/an/a 22n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clea...


US Patent US9624188 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140970
PNG
(US8916553, 240)
Show SMILES Cc1ccncc1-c1ccc(NS(C)(=O)=O)cc1C(F)(F)F
Show InChI InChI=1S/C14H13F3N2O2S/c1-9-5-6-18-8-12(9)11-4-3-10(19-22(2,20)21)7-13(11)14(15,16)17/h3-8,19H,1-2H3
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n/an/a 26n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)


BindingDB Entry DOI: 10.7270/Q2XP73N9
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140937
PNG
(US8916553, 154)
Show SMILES COc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1-c1cncc2ccccc12
Show InChI InChI=1S/C25H19N3O3S/c1-31-23-14-19(11-12-21(23)22-16-26-15-18-6-2-3-9-20(18)22)28-32(29,30)24-10-4-7-17-8-5-13-27-25(17)24/h2-16,28H,1H3
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n/an/a 27n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)


BindingDB Entry DOI: 10.7270/Q2XP73N9
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM317551
PNG
((s)-3-(4-(diisobutylamino)-3-(3-(pyrimidin-5-yl)ur...)
Show SMILES CC(C)CN(CC(C)C)c1ccc(cc1NC(=O)Nc1cncnc1)[C@@H](C)CC(O)=O
Show InChI InChI=1S/C23H33N5O3/c1-15(2)12-28(13-16(3)4)21-7-6-18(17(5)8-22(29)30)9-20(21)27-23(31)26-19-10-24-14-25-11-19/h6-7,9-11,14-17H,8,12-13H2,1-5H3,(H,29,30)(H2,26,27,31)/t17-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clea...


US Patent US9624188 (2017)

More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM340838
PNG
(US9765018, Example 298)
Show SMILES CCCOc1c(NC(=O)Nc2ccc(C)cc2)cc(cc1C(CC)c1ccccc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C33H34N6O2/c1-4-19-41-31-29(26(5-2)23-11-7-6-8-12-23)20-24(27-13-9-10-14-28(27)32-36-38-39-37-32)21-30(31)35-33(40)34-25-17-15-22(3)16-18-25/h6-18,20-21,26H,4-5,19H2,1-3H3,(H2,34,35,40)(H,36,37,38,39)
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n/an/a 30n/an/an/an/an/an/a



Bristol-Myers Squibb Company; Syngene International Limited; Bristol-Myers Squibb Company

US Patent


Assay Description
Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clea...


US Patent US9765018 (2017)

More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM340768
PNG
(1-(5-(1-Phenylallyl)-4-propoxy-2′-(1H-tetraz...)
Show SMILES CCCOc1c(NC(=O)Nc2ccc(C)cc2)cc(cc1C(C=C)c1ccccc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C33H32N6O2/c1-4-19-41-31-29(26(5-2)23-11-7-6-8-12-23)20-24(27-13-9-10-14-28(27)32-36-38-39-37-32)21-30(31)35-33(40)34-25-17-15-22(3)16-18-25/h5-18,20-21,26H,2,4,19H2,1,3H3,(H2,34,35,40)(H,36,37,38,39)
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n/an/a 30n/an/an/an/an/an/a



Bristol-Myers Squibb Company; Syngene International Limited; Bristol-Myers Squibb Company

US Patent


Assay Description
Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clea...


US Patent US9765018 (2017)

More data for this
Ligand-Target Pair
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