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Compile Data Set for Download or QSAR

Found 110 hits with Last Name = 'bilodeau' and Initial = 'f'   
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
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222924
PNG
(US9315499, 6011)
Show SMILES COc1cc(N)nc2n(CC(=O)N(C)CC3(CO)COC3)c(=O)c(cc12)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C25H28ClN5O6/c1-30(11-25(12-32)13-37-14-25)21(33)10-31-22-17(19(36-2)8-20(27)29-22)7-18(24(31)35)23(34)28-9-15-3-5-16(26)6-4-15/h3-8,32H,9-14H2,1-2H3,(H2,27,29)(H,28,34)
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n/an/a 22n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011004
PNG
(CHEMBL3259893)
Show SMILES CO[C@H](C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)/t18-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase by LTR cleavage assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222906
PNG
(US9315499, 4012)
Show SMILES CC1(C)CN(C1)C(=O)Cn1c2ncc(cc2cc(C(=O)NCc2ccc(Cl)cc2)c1=O)-c1nn[nH]n1
Show InChI InChI=1S/C24H23ClN8O3/c1-24(2)12-32(13-24)19(34)11-33-21-15(7-16(10-26-21)20-28-30-31-29-20)8-18(23(33)36)22(35)27-9-14-3-5-17(25)6-4-14/h3-8,10H,9,11-13H2,1-2H3,(H,27,35)(H,28,29,30,31)
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n/an/a 30n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50175297
PNG
(CHEMBL3810245)
Show SMILES CC(c1nc(c[nH]1)-n1ccc(NC(=O)c2cscn2)cc1=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1/C21H16F3N5O2S/c1-12(13-3-2-4-14(7-13)21(22,23)24)19-25-9-17(28-19)29-6-5-15(8-18(29)30)27-20(31)16-10-32-11-26-16/h2-12H,1H3,(H,25,28)(H,27,31)
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KEGG

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n/an/a 31n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


ACS Med Chem Lett 7: 525-30 (2016)


BindingDB Entry DOI: 10.7270/Q24B337T
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011132
PNG
(ALLINI-1 | CHEMBL3259891)
Show SMILES COC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)
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n/an/a 40n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase by LTR cleavage assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222899
PNG
(US9315499, 3019)
Show SMILES CN(CC(O)=O)c1ccnc2n(CC(=O)N3CC(C)(C)C3)c(=O)c(cc12)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C26H28ClN5O5/c1-26(2)14-31(15-26)21(33)12-32-23-18(20(8-9-28-23)30(3)13-22(34)35)10-19(25(32)37)24(36)29-11-16-4-6-17(27)7-5-16/h4-10H,11-15H2,1-3H3,(H,29,36)(H,34,35)
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n/an/a 50n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222915
PNG
(US9315499, 4062)
Show SMILES Cn1cc(cn1)-c1cnc2n(CC(=O)N3CC(F)(CF)C3)c(=O)c(cc2c1)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C26H23ClF2N6O3/c1-33-11-19(10-32-33)18-6-17-7-21(24(37)31-8-16-2-4-20(27)5-3-16)25(38)35(23(17)30-9-18)12-22(36)34-14-26(29,13-28)15-34/h2-7,9-11H,8,12-15H2,1H3,(H,31,37)
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n/an/a 59n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222903
PNG
(US9315499, 3038)
Show SMILES CC1(C)CN(C1)C(=O)Cn1c2nccc(OC[C@@H]3CCC(=O)N3)c2cc(C(=O)NCc2ccc(Cl)cc2)c1=O |r|
Show InChI InChI=1/C28H30ClN5O5/c1-28(2)15-33(16-28)24(36)13-34-25-20(22(9-10-30-25)39-14-19-7-8-23(35)32-19)11-21(27(34)38)26(37)31-12-17-3-5-18(29)6-4-17/h3-6,9-11,19H,7-8,12-16H2,1-2H3,(H,31,37)(H,32,35)/t19-/s2
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n/an/a 62n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222905
PNG
(US9315499, 4005)
Show SMILES CC1(C)CN(C1)C(=O)Cn1c2ncc(cc2cc(C(=O)NCc2ccc(Cl)cc2)c1=O)C(=O)NCc1cnccn1
Show InChI InChI=1S/C29H28ClN7O4/c1-29(2)16-36(17-29)24(38)15-37-25-19(9-20(12-33-25)26(39)35-14-22-13-31-7-8-32-22)10-23(28(37)41)27(40)34-11-18-3-5-21(30)6-4-18/h3-10,12-13H,11,14-17H2,1-2H3,(H,34,40)(H,35,39)
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n/an/a 65n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222909
PNG
(US9315499, 4020)
Show SMILES Cn1nccc1Cc1cnc2n(CC(=O)N3CC(C)(C)C3)c(=O)c(cc2c1)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C28H29ClN6O3/c1-28(2)16-34(17-28)24(36)15-35-25-20(10-19(14-30-25)11-22-8-9-32-33(22)3)12-23(27(35)38)26(37)31-13-18-4-6-21(29)7-5-18/h4-10,12,14H,11,13,15-17H2,1-3H3,(H,31,37)
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n/an/a 65n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222901
PNG
(US9315499, 3027)
Show SMILES CC1(C)CN(C1)C(=O)Cn1c2nccc(-c3cnc(N)nc3)c2cc(C(=O)NCc2ccc(Cl)cc2)c1=O
Show InChI InChI=1S/C27H26ClN7O3/c1-27(2)14-34(15-27)22(36)13-35-23-20(19(7-8-30-23)17-11-32-26(29)33-12-17)9-21(25(35)38)24(37)31-10-16-3-5-18(28)6-4-16/h3-9,11-12H,10,13-15H2,1-2H3,(H,31,37)(H2,29,32,33)
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n/an/a 71n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222910
PNG
(US9315499, 4024)
Show SMILES CC1(C)CN(C1)C(=O)Cn1c2ncc(CN3CCNC(C3)C(F)(F)F)cc2cc(C(=O)NCc2ccc(Cl)cc2)c1=O
Show InChI InChI=1/C29H32ClF3N6O3/c1-28(2)16-38(17-28)24(40)15-39-25-20(9-19(12-35-25)13-37-8-7-34-23(14-37)29(31,32)33)10-22(27(39)42)26(41)36-11-18-3-5-21(30)6-4-18/h3-6,9-10,12,23,34H,7-8,11,13-17H2,1-2H3,(H,36,41)
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n/an/a 74n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222926
PNG
(US9315499, 6017)
Show SMILES Cn1cnc(c1)-c1cc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CC(=O)N3CC(C)(F)C3)c2nc1N
Show InChI InChI=1S/C26H25ClFN7O3/c1-26(28)12-34(13-26)21(36)11-35-23-16(7-18(22(29)32-23)20-10-33(2)14-31-20)8-19(25(35)38)24(37)30-9-15-3-5-17(27)6-4-15/h3-8,10,14H,9,11-13H2,1-2H3,(H2,29,32)(H,30,37)
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n/an/a 77n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011131
PNG
(CHEMBL3259890)
Show SMILES CCCC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C21H19BrClNO2/c1-3-4-16(21(25)26)19-12(2)24-18-10-7-14(22)11-17(18)20(19)13-5-8-15(23)9-6-13/h5-11,16H,3-4H2,1-2H3,(H,25,26)
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n/an/a 77n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase by LTR cleavage assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222928
PNG
(US9315499, 6022)
Show SMILES Nc1c(Br)cnc2n(CC(=O)N3CCC(CO)C3)c(=O)c(cc12)C(=O)NCc1ccc(Cl)oc1
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n/an/a 83n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222925
PNG
(US9315499, 6012)
Show SMILES Cn1cc(cn1)-c1cc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CC(=O)N3CC(C)(O)C3)c2nc1N
Show InChI InChI=1S/C26H26ClN7O4/c1-26(38)13-33(14-26)21(35)12-34-23-16(7-19(22(28)31-23)17-10-30-32(2)11-17)8-20(25(34)37)24(36)29-9-15-3-5-18(27)6-4-15/h3-8,10-11,38H,9,12-14H2,1-2H3,(H2,28,31)(H,29,36)
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n/an/a 110n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222911
PNG
(US9315499, 4034)
Show SMILES Cn1cnc(c1)-c1cnc2n(CC(=O)N3CC(C)(F)C3)c(=O)c(cc2c1)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C26H24ClFN6O3/c1-26(28)13-33(14-26)22(35)12-34-23-17(7-18(10-29-23)21-11-32(2)15-31-21)8-20(25(34)37)24(36)30-9-16-3-5-19(27)6-4-16/h3-8,10-11,15H,9,12-14H2,1-2H3,(H,30,36)
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n/an/a 120n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222922
PNG
(US9315499, 6005)
Show SMILES CC1CN(C1)C(=O)Cn1c2ncc(-c3cnn(C)c3)c(-c3cnc(N)nc3)c2cc(C(=O)NCc2ccc(Cl)cc2)c1=O
Show InChI InChI=1S/C30H28ClN9O3/c1-17-13-39(14-17)25(41)16-40-27-22(7-23(29(40)43)28(42)34-8-18-3-5-21(31)6-4-18)26(19-9-35-30(32)36-10-19)24(12-33-27)20-11-37-38(2)15-20/h3-7,9-12,15,17H,8,13-14,16H2,1-2H3,(H,34,42)(H2,32,35,36)
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n/an/a 120n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222919
PNG
(US9315499, 5015)
Show SMILES CNc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CC(=O)N3CC(C)(O)C3)c2n1
Show InChI InChI=1S/C23H24ClN5O4/c1-23(33)12-28(13-23)19(30)11-29-20-15(5-8-18(25-2)27-20)9-17(22(29)32)21(31)26-10-14-3-6-16(24)7-4-14/h3-9,33H,10-13H2,1-2H3,(H,25,27)(H,26,31)
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n/an/a 120n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222913
PNG
(US9315499, 4040)
Show SMILES Cc1nc(cn1C)-c1cnc2n(CC(=O)N3CC(C)(C)C3)c(=O)c(cc2c1)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C28H29ClN6O3/c1-17-32-23(13-33(17)4)20-9-19-10-22(26(37)31-11-18-5-7-21(29)8-6-18)27(38)35(25(19)30-12-20)14-24(36)34-15-28(2,3)16-34/h5-10,12-13H,11,14-16H2,1-4H3,(H,31,37)
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n/an/a 130n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222921
PNG
(US9315499, 6003)
Show SMILES COc1c(cnc2n(CC(=O)N3CCC(CO)C3)c(=O)c(cc12)C(=O)NCc1ccc(Cl)cc1)-c1cnn(C)c1
Show InChI InChI=1/C28H29ClN6O5/c1-33-14-19(11-32-33)23-12-30-26-21(25(23)40-2)9-22(27(38)31-10-17-3-5-20(29)6-4-17)28(39)35(26)15-24(37)34-8-7-18(13-34)16-36/h3-6,9,11-12,14,18,36H,7-8,10,13,15-16H2,1-2H3,(H,31,38)
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n/an/a 140n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50175302
PNG
(CHEMBL3808401)
Show SMILES CC(C)CC(O)(c1nc(c[nH]1)-n1ccc(NC(=O)c2cscn2)cc1=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1/C24H22F3N5O3S/c1-14(2)10-23(35,15-4-3-5-16(8-15)24(25,26)27)22-28-11-19(31-22)32-7-6-17(9-20(32)33)30-21(34)18-12-36-13-29-18/h3-9,11-14,35H,10H2,1-2H3,(H,28,31)(H,30,34)
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n/an/a 150n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


ACS Med Chem Lett 7: 525-30 (2016)


BindingDB Entry DOI: 10.7270/Q24B337T
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222927
PNG
(US9315499, 6018)
Show SMILES CCn1cc(cn1)-c1c(O)cnc2n(CC(=O)N3CC(C)(C)C3)c(=O)c(cc12)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C28H29ClN6O4/c1-4-34-13-18(11-32-34)24-20-9-21(26(38)31-10-17-5-7-19(29)8-6-17)27(39)35(25(20)30-12-22(24)36)14-23(37)33-15-28(2,3)16-33/h5-9,11-13,36H,4,10,14-16H2,1-3H3,(H,31,38)
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n/an/a 160n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222914
PNG
(US9315499, 4056)
Show SMILES CC1CN(C1)C(=O)Cn1c2ncc(OCC3(CC3)C#N)cc2cc(C(=O)NCc2ccc(Cl)cc2)c1=O
Show InChI InChI=1S/C27H26ClN5O4/c1-17-12-32(13-17)23(34)14-33-24-19(8-21(11-30-24)37-16-27(15-29)6-7-27)9-22(26(33)36)25(35)31-10-18-2-4-20(28)5-3-18/h2-5,8-9,11,17H,6-7,10,12-14,16H2,1H3,(H,31,35)
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n/an/a 170n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222923
PNG
(US9315499, 6008)
Show SMILES Cn1cc(cn1)-c1cnc2n(CC(=O)N3CC(C)(C)C3)c(=O)c(cc2c1N1CC(O)C1)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C30H32ClN7O4/c1-30(2)16-37(17-30)25(40)15-38-27-22(8-23(29(38)42)28(41)33-9-18-4-6-20(31)7-5-18)26(36-13-21(39)14-36)24(11-32-27)19-10-34-35(3)12-19/h4-8,10-12,21,39H,9,13-17H2,1-3H3,(H,33,41)
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n/an/a 180n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222907
PNG
(US9315499, 4017)
Show SMILES Cc1cc(Nc2cnc3n(CC(=O)N4CC(C)(C)C4)c(=O)c(cc3c2)C(=O)NCc2ccc(Cl)cc2)n(C)n1
Show InChI InChI=1S/C28H30ClN7O3/c1-17-9-23(34(4)33-17)32-21-10-19-11-22(26(38)31-12-18-5-7-20(29)8-6-18)27(39)36(25(19)30-13-21)14-24(37)35-15-28(2,3)16-35/h5-11,13,32H,12,14-16H2,1-4H3,(H,31,38)
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n/an/a 180n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50175303
PNG
(CHEMBL3810042)
Show SMILES CC(C)OC(c1nc(c[nH]1)-n1ccc(NC(=O)c2cscn2)cc1=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1/C23H20F3N5O3S/c1-13(2)34-20(14-4-3-5-15(8-14)23(24,25)26)21-27-10-18(30-21)31-7-6-16(9-19(31)32)29-22(33)17-11-35-12-28-17/h3-13,20H,1-2H3,(H,27,30)(H,29,33)
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n/an/a 180n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)


ACS Med Chem Lett 7: 525-30 (2016)


BindingDB Entry DOI: 10.7270/Q24B337T
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222908
PNG
(US9315499, 4018)
Show SMILES CC(=O)NC1CCN(C1)c1cnc2n(CC(=O)N3CC(C)(C)C3)c(=O)c(cc2c1)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1/C29H33ClN6O4/c1-18(37)33-22-8-9-34(14-22)23-10-20-11-24(27(39)32-12-19-4-6-21(30)7-5-19)28(40)36(26(20)31-13-23)15-25(38)35-16-29(2,3)17-35/h4-7,10-11,13,22H,8-9,12,14-17H2,1-3H3,(H,32,39)(H,33,37)
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n/an/a 190n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222898
PNG
(US9315499, 3008)
Show SMILES COCCNc1ccnc2n(CC(=O)N3CC(C)(C)C3)c(=O)c(cc12)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C26H30ClN5O4/c1-26(2)15-31(16-26)22(33)14-32-23-19(21(8-9-29-23)28-10-11-36-3)12-20(25(32)35)24(34)30-13-17-4-6-18(27)7-5-17/h4-9,12H,10-11,13-16H2,1-3H3,(H,28,29)(H,30,34)
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n/an/a 200n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222902
PNG
(US9315499, 3034)
Show SMILES CC(C)c1ccnc2n(CC(=O)N3CC(C)(C)C3)c(=O)c(cc12)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C26H29ClN4O3/c1-16(2)19-9-10-28-23-20(19)11-21(24(33)29-12-17-5-7-18(27)8-6-17)25(34)31(23)13-22(32)30-14-26(3,4)15-30/h5-11,16H,12-15H2,1-4H3,(H,29,33)
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n/an/a 200n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222929
PNG
(US9315499, 7002)
Show SMILES NC(=O)[C@@H]1C[C@H](F)CN1C(=O)CCn1c2ncccc2cc(C(=O)NCc2ccc(Cl)cc2)c1=O |r|
Show InChI InChI=1/C24H23ClFN5O4/c25-16-5-3-14(4-6-16)12-29-23(34)18-10-15-2-1-8-28-22(15)30(24(18)35)9-7-20(32)31-13-17(26)11-19(31)21(27)33/h1-6,8,10,17,19H,7,9,11-13H2,(H2,27,33)(H,29,34)/t17-,19-/s2
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n/an/a 210n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222890
PNG
(US9315499, 1008)
Show SMILES CN(C1CC(O)C1)C(=O)Cn1c2ncccc2cc(C(=O)NCc2ccc(Cl)cc2)c1=O |(10.55,-6.15,;10.55,-7.69,;9.21,-8.46,;7.73,-8.06,;7.33,-9.55,;5.99,-10.32,;8.82,-9.95,;11.88,-8.46,;11.88,-10,;13.22,-7.69,;14.55,-8.46,;14.55,-10,;13.22,-10.77,;13.22,-12.31,;14.55,-13.08,;15.88,-12.31,;15.88,-10.77,;17.22,-10,;17.22,-8.46,;18.55,-7.69,;19.88,-8.46,;18.55,-6.15,;19.88,-5.38,;21.22,-6.15,;21.22,-7.69,;22.55,-8.46,;23.88,-7.69,;25.22,-8.46,;23.88,-6.15,;22.55,-5.38,;15.88,-7.69,;15.88,-6.15,)|
Show InChI InChI=1S/C23H23ClN4O4/c1-27(17-10-18(29)11-17)20(30)13-28-21-15(3-2-8-25-21)9-19(23(28)32)22(31)26-12-14-4-6-16(24)7-5-14/h2-9,17-18,29H,10-13H2,1H3,(H,26,31)
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n/an/a 220n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011044
PNG
(CHEMBL3259887)
Show SMILES Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1CC(O)=O
Show InChI InChI=1S/C18H13BrClNO2/c1-10-14(9-17(22)23)18(11-2-5-13(20)6-3-11)15-8-12(19)4-7-16(15)21-10/h2-8H,9H2,1H3,(H,22,23)
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n/an/a 270n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase by LTR cleavage assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222889
PNG
(US9315499, 1006)
Show SMILES Clc1ccc(CNC(=O)c2cc3cccnc3n(CC(=O)N3CC4(CC4)C3)c2=O)cc1
Show InChI InChI=1S/C23H21ClN4O3/c24-17-5-3-15(4-6-17)11-26-21(30)18-10-16-2-1-9-25-20(16)28(22(18)31)12-19(29)27-13-23(14-27)7-8-23/h1-6,9-10H,7-8,11-14H2,(H,26,30)
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n/an/a 280n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222904
PNG
(US9315499, 3043)
Show SMILES CC1(C)CN(C1)C(=O)Cn1c2nccc(CCN3CCC3)c2cc(C(=O)NCc2ccc(Cl)cc2)c1=O
Show InChI InChI=1S/C28H32ClN5O3/c1-28(2)17-33(18-28)24(35)16-34-25-22(20(8-10-30-25)9-13-32-11-3-12-32)14-23(27(34)37)26(36)31-15-19-4-6-21(29)7-5-19/h4-8,10,14H,3,9,11-13,15-18H2,1-2H3,(H,31,36)
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n/an/a 280n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222900
PNG
(US9315499, 3025)
Show SMILES CC1(C)CN(C1)C(=O)Cn1c2nccc(Oc3cccnc3)c2cc(C(=O)NCc2ccc(Cl)cc2)c1=O
Show InChI InChI=1S/C28H26ClN5O4/c1-28(2)16-33(17-28)24(35)15-34-25-21(23(9-11-31-25)38-20-4-3-10-30-14-20)12-22(27(34)37)26(36)32-13-18-5-7-19(29)8-6-18/h3-12,14H,13,15-17H2,1-2H3,(H,32,36)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011130
PNG
(CHEMBL3259889)
Show SMILES CC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H15BrClNO2/c1-10(19(23)24)17-11(2)22-16-8-5-13(20)9-15(16)18(17)12-3-6-14(21)7-4-12/h3-10H,1-2H3,(H,23,24)
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n/an/a 310n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase by LTR cleavage assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222912
PNG
(US9315499, 4038)
Show SMILES CC1(F)CN(C1)C(=O)Cn1c2ncc(cc2cc(C(=O)NCc2ccc(cc2)C#N)c1=O)-c1c[nH]cn1
Show InChI InChI=1S/C26H22FN7O3/c1-26(27)13-33(14-26)22(35)12-34-23-18(6-19(10-30-23)21-11-29-15-32-21)7-20(25(34)37)24(36)31-9-17-4-2-16(8-28)3-5-17/h2-7,10-11,15H,9,12-14H2,1H3,(H,29,32)(H,31,36)
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n/an/a 320n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011043
PNG
(CHEMBL3259886)
Show SMILES Cc1ccc(cc1)-c1c(CC(O)=O)c(C)nc2ccc(Br)cc12
Show InChI InChI=1S/C19H16BrNO2/c1-11-3-5-13(6-4-11)19-15(10-18(22)23)12(2)21-17-8-7-14(20)9-16(17)19/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 350n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase by LTR cleavage assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222916
PNG
(US9315499, 4065)
Show SMILES COc1cc(CNC(=O)c2cc3cc(cnc3n(CC(=O)N3CC(C)(F)C3)c2=O)-c2cn(C)cn2)ccc1Cl
Show InChI InChI=1S/C27H26ClFN6O4/c1-27(29)13-34(14-27)23(36)12-35-24-17(7-18(10-30-24)21-11-33(2)15-32-21)8-19(26(35)38)25(37)31-9-16-4-5-20(28)22(6-16)39-3/h4-8,10-11,15H,9,12-14H2,1-3H3,(H,31,37)
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n/an/a 400n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222917
PNG
(US9315499, 5004)
Show SMILES CN(CC(C)(C)CO)C(=O)Cn1c2nc(NC3CC3)ccc2cc(C(=O)NCc2ccc(Cl)cc2)c1=O
Show InChI InChI=1S/C27H32ClN5O4/c1-27(2,16-34)15-32(3)23(35)14-33-24-18(6-11-22(31-24)30-20-9-10-20)12-21(26(33)37)25(36)29-13-17-4-7-19(28)8-5-17/h4-8,11-12,20,34H,9-10,13-16H2,1-3H3,(H,29,36)(H,30,31)
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n/an/a 970n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222918
PNG
(US9315499, 5011)
Show SMILES CN(CC(C)(C)CO)C(=O)Cn1c2nc(ccc2cc(C(=O)NCc2ccc(Cl)cc2)c1=O)-c1cn[nH]c1
Show InChI InChI=1S/C27H29ClN6O4/c1-27(2,16-35)15-33(3)23(36)14-34-24-18(6-9-22(32-24)19-12-30-31-13-19)10-21(26(34)38)25(37)29-11-17-4-7-20(28)8-5-17/h4-10,12-13,35H,11,14-16H2,1-3H3,(H,29,37)(H,30,31)
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n/an/a 1.00E+3n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
DNA polymerase


(Human cytomegalovirus (HCMV strain AD169) )
BDBM222920
PNG
(US9315499, 6001)
Show SMILES COc1c(cnc2n(CC(=O)N3CC(C)(C)C3)c(=O)c(cc12)C(=O)NCc1ccc(Cl)cc1)-c1sc(C)nc1C
Show InChI InChI=1S/C29H30ClN5O4S/c1-16-25(40-17(2)33-16)22-12-31-26-20(24(22)39-5)10-21(27(37)32-11-18-6-8-19(30)9-7-18)28(38)35(26)13-23(36)34-14-29(3,4)15-34/h6-10,12H,11,13-15H2,1-5H3,(H,32,37)
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n/an/a 1.20E+3n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 5% DMSO, 235...


US Patent US9315499 (2016)


BindingDB Entry DOI: 10.7270/Q2028QCZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50175303
PNG
(CHEMBL3810042)
Show SMILES CC(C)OC(c1nc(c[nH]1)-n1ccc(NC(=O)c2cscn2)cc1=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1/C23H20F3N5O3S/c1-13(2)34-20(14-4-3-5-15(8-14)23(24,25)26)21-27-10-18(30-21)31-7-6-16(9-19(31)32)29-22(33)17-11-35-12-28-17/h3-13,20H,1-2H3,(H,27,30)(H,29,33)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


ACS Med Chem Lett 7: 525-30 (2016)


BindingDB Entry DOI: 10.7270/Q24B337T
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50175304
PNG
(CHEMBL3808842)
Show SMILES CC(c1cccc(c1)C(F)(F)F)n1cnc(c1)-n1ccc(NC(=O)c2cscn2)cc1=O
Show InChI InChI=1/C21H16F3N5O2S/c1-13(14-3-2-4-15(7-14)21(22,23)24)28-9-18(25-11-28)29-6-5-16(8-19(29)30)27-20(31)17-10-32-12-26-17/h2-13H,1H3,(H,27,31)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)


ACS Med Chem Lett 7: 525-30 (2016)


BindingDB Entry DOI: 10.7270/Q24B337T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50175296
PNG
(CHEMBL3809896)
Show SMILES FC(F)(F)c1cccc(Cn2cnc(c2)-n2ccc(NC(=O)c3cscn3)cc2=O)c1
Show InChI InChI=1S/C20H14F3N5O2S/c21-20(22,23)14-3-1-2-13(6-14)8-27-9-17(24-11-27)28-5-4-15(7-18(28)29)26-19(30)16-10-31-12-25-16/h1-7,9-12H,8H2,(H,26,30)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


ACS Med Chem Lett 7: 525-30 (2016)


BindingDB Entry DOI: 10.7270/Q24B337T
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50175304
PNG
(CHEMBL3808842)
Show SMILES CC(c1cccc(c1)C(F)(F)F)n1cnc(c1)-n1ccc(NC(=O)c2cscn2)cc1=O
Show InChI InChI=1/C21H16F3N5O2S/c1-13(14-3-2-4-15(7-14)21(22,23)24)28-9-18(25-11-28)29-6-5-16(8-19(29)30)27-20(31)17-10-32-12-26-17/h2-13H,1H3,(H,27,31)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


ACS Med Chem Lett 7: 525-30 (2016)


BindingDB Entry DOI: 10.7270/Q24B337T
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50175296
PNG
(CHEMBL3809896)
Show SMILES FC(F)(F)c1cccc(Cn2cnc(c2)-n2ccc(NC(=O)c3cscn3)cc2=O)c1
Show InChI InChI=1S/C20H14F3N5O2S/c21-20(22,23)14-3-1-2-13(6-14)8-27-9-17(24-11-27)28-5-4-15(7-18(28)29)26-19(30)16-10-31-12-25-16/h1-7,9-12H,8H2,(H,26,30)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


ACS Med Chem Lett 7: 525-30 (2016)


BindingDB Entry DOI: 10.7270/Q24B337T
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50175299
PNG
(CHEMBL3808805)
Show SMILES CC(O)(c1nc(c[nH]1)-n1ccc(NC(=O)c2cscn2)cc1=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1/C21H16F3N5O3S/c1-20(32,12-3-2-4-13(7-12)21(22,23)24)19-25-9-16(28-19)29-6-5-14(8-17(29)30)27-18(31)15-10-33-11-26-15/h2-11,32H,1H3,(H,25,28)(H,27,31)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


ACS Med Chem Lett 7: 525-30 (2016)


BindingDB Entry DOI: 10.7270/Q24B337T
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011133
PNG
(CHEMBL3259892)
Show SMILES CO[C@@H](C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)/t18-/m1/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase by LTR cleavage assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
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