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Compile Data Set for Download or QSAR

Found 336 hits with Last Name = 'cirillo' and Initial = 'p'   
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
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50240404
PNG
((Ibudilast)1-(2-Isopropyl-pyrazolo[1,5-a]pyridin-3...)
Show SMILES CC(C)C(=O)c1c(nn2ccccc12)C(C)C
Show InChI InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3
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3.09E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Non-competitive inhibition of recombinant human MIF assessed as inhibition constant using varying levels of p-hydroxyphenylpyruvate as substrate by L...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00351
BindingDB Entry DOI: 10.7270/Q2CJ8J3J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM50215054
PNG
(1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(6...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C35H38N6O2/c1-24-9-13-27(14-10-24)41-33(21-32(39-41)35(2,3)4)38-34(42)37-31-16-15-28(29-7-5-6-8-30(29)31)25-11-12-26(36-22-25)23-40-17-19-43-20-18-40/h5-16,21-22H,17-20,23H2,1-4H3,(H2,37,38,42)
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n/an/a 2n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of Jnk2


Bioorg Med Chem Lett 17: 4242-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.042
BindingDB Entry DOI: 10.7270/Q27S7NHZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM50277623
PNG
(CHEMBL451523 | N-(5-tert-butyl-2-methoxy-3-(3-(4-(...)
Show SMILES COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(cc1NS(C)(=O)=O)C(C)(C)C
Show InChI InChI=1S/C33H39N5O5S/c1-33(2,3)23-18-29(31(42-4)30(19-23)37-44(5,40)41)36-32(39)35-28-13-12-25(26-8-6-7-9-27(26)28)22-10-11-24(34-20-22)21-38-14-16-43-17-15-38/h6-13,18-20,37H,14-17,21H2,1-5H3,(H2,35,36,39)
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n/an/a 3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of JNK2alpha2 (unknown origin) by by exchange curve binding kinetic analysis


Bioorg Med Chem Lett 19: 2386-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.104
BindingDB Entry DOI: 10.7270/Q22N525R
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50218689
PNG
(CHEMBL245230 | N-(5-tert-butyl-2-methoxy-3-(3-naph...)
Show SMILES COc1c(NC(=O)Nc2cccc3ccccc23)cc(cc1NS(C)(=O)=O)C(C)(C)C
Show InChI InChI=1S/C23H27N3O4S/c1-23(2,3)16-13-19(21(30-4)20(14-16)26-31(5,28)29)25-22(27)24-18-12-8-10-15-9-6-7-11-17(15)18/h6-14,26H,1-5H3,(H2,24,25,27)
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n/an/a 79n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Binding affinity to p38alpha (unknown origin) assessed as inhibition of ATF2 phosphorylation preincubated for 4 hrs


Bioorg Med Chem Lett 19: 2386-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.104
BindingDB Entry DOI: 10.7270/Q22N525R
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM13533
PNG
(1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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n/an/a 100n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Selectivity against c-Jun N-terminal kinase 2-alpha 2 protein kinase


J Med Chem 45: 2994-3008 (2002)


BindingDB Entry DOI: 10.7270/Q21G0KMV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50458539
PNG
(CHICAGO SKY BLUE SODIUM | Chicago Sky Blue | Chica...)
Show SMILES [Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[#6]-[#8]-c1cc(ccc1\[#7]=[#7]\c1ccc2c(cc(c(-[#7])c2c1-[#8])S([#8-])(=O)=O)S([#8-])(=O)=O)-c1ccc(\[#7]=[#7]\c2ccc3c(cc(c(-[#7])c3c2-[#8])S([#8-])(=O)=O)S([#8-])(=O)=O)c(-[#8]-[#6])c1
Show InChI InChI=1S/C34H28N6O16S4/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/p-4/b39-37+,40-38+
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n/an/a 370n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant biotinylated human MIF tautomerase activity expressed in Escherichia coli BL21 DE3 assessed as reduction in tautomerization...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00351
BindingDB Entry DOI: 10.7270/Q2CJ8J3J
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50458539
PNG
(CHICAGO SKY BLUE SODIUM | Chicago Sky Blue | Chica...)
Show SMILES [Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[#6]-[#8]-c1cc(ccc1\[#7]=[#7]\c1ccc2c(cc(c(-[#7])c2c1-[#8])S([#8-])(=O)=O)S([#8-])(=O)=O)-c1ccc(\[#7]=[#7]\c2ccc3c(cc(c(-[#7])c3c2-[#8])S([#8-])(=O)=O)S([#8-])(=O)=O)c(-[#8]-[#6])c1
Show InChI InChI=1S/C34H28N6O16S4/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/p-4/b39-37+,40-38+
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TBA

Assay Description
Inhibition of recombinant human MIF expressed in Escherichia coli BL21 DE3 binding to recombinant soluble human CD74 receptor ectodomain (73 to 232 r...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00351
BindingDB Entry DOI: 10.7270/Q2CJ8J3J
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50215054
PNG
(1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(6...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C35H38N6O2/c1-24-9-13-27(14-10-24)41-33(21-32(39-41)35(2,3)4)38-34(42)37-31-16-15-28(29-7-5-6-8-30(29)31)25-11-12-26(36-22-25)23-40-17-19-43-20-18-40/h5-16,21-22H,17-20,23H2,1-4H3,(H2,37,38,42)
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n/an/a 400n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cRaf


Bioorg Med Chem Lett 17: 4242-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.042
BindingDB Entry DOI: 10.7270/Q27S7NHZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50277623
PNG
(CHEMBL451523 | N-(5-tert-butyl-2-methoxy-3-(3-(4-(...)
Show SMILES COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(cc1NS(C)(=O)=O)C(C)(C)C
Show InChI InChI=1S/C33H39N5O5S/c1-33(2,3)23-18-29(31(42-4)30(19-23)37-44(5,40)41)36-32(39)35-28-13-12-25(26-8-6-7-9-27(26)28)22-10-11-24(34-20-22)21-38-14-16-43-17-15-38/h6-13,18-20,37H,14-17,21H2,1-5H3,(H2,35,36,39)
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n/an/a 480n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of Abl (unknown origin)


Bioorg Med Chem Lett 19: 2386-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.104
BindingDB Entry DOI: 10.7270/Q22N525R
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50458539
PNG
(CHICAGO SKY BLUE SODIUM | Chicago Sky Blue | Chica...)
Show SMILES [Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[#6]-[#8]-c1cc(ccc1\[#7]=[#7]\c1ccc2c(cc(c(-[#7])c2c1-[#8])S([#8-])(=O)=O)S([#8-])(=O)=O)-c1ccc(\[#7]=[#7]\c2ccc3c(cc(c(-[#7])c3c2-[#8])S([#8-])(=O)=O)S([#8-])(=O)=O)c(-[#8]-[#6])c1
Show InChI InChI=1S/C34H28N6O16S4/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/p-4/b39-37+,40-38+
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n/an/a 810n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant biotinylated human MIF expressed in Escherichia coli BL21 DE3 binding to immobilized soluble human CD74 receptor ectodomain...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00351
BindingDB Entry DOI: 10.7270/Q2CJ8J3J
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50277623
PNG
(CHEMBL451523 | N-(5-tert-butyl-2-methoxy-3-(3-(4-(...)
Show SMILES COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(cc1NS(C)(=O)=O)C(C)(C)C
Show InChI InChI=1S/C33H39N5O5S/c1-33(2,3)23-18-29(31(42-4)30(19-23)37-44(5,40)41)36-32(39)35-28-13-12-25(26-8-6-7-9-27(26)28)22-10-11-24(34-20-22)21-38-14-16-43-17-15-38/h6-13,18-20,37H,14-17,21H2,1-5H3,(H2,35,36,39)
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n/an/a 880n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of craf (unknown origin)


Bioorg Med Chem Lett 19: 2386-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.104
BindingDB Entry DOI: 10.7270/Q22N525R
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50547499
PNG
(CHEMBL4785454)
Show SMILES CC(C)C(=O)c1c(Cc2cccc(c2)\N=N\c2ccc3c(cc(c(N)c3c2O)S(O)(=O)=O)S(O)(=O)=O)nn2ccccc12
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n/an/a 930n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human MIF expressed in Escherichia coli BL21 DE3 binding to recombinant soluble human CD74 receptor ectodomain (73 to 232 r...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00351
BindingDB Entry DOI: 10.7270/Q2CJ8J3J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50215054
PNG
(1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(6...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C35H38N6O2/c1-24-9-13-27(14-10-24)41-33(21-32(39-41)35(2,3)4)38-34(42)37-31-16-15-28(29-7-5-6-8-30(29)31)25-11-12-26(36-22-25)23-40-17-19-43-20-18-40/h5-16,21-22H,17-20,23H2,1-4H3,(H2,37,38,42)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of Src


Bioorg Med Chem Lett 17: 4242-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.042
BindingDB Entry DOI: 10.7270/Q27S7NHZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50215054
PNG
(1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(6...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C35H38N6O2/c1-24-9-13-27(14-10-24)41-33(21-32(39-41)35(2,3)4)38-34(42)37-31-16-15-28(29-7-5-6-8-30(29)31)25-11-12-26(36-22-25)23-40-17-19-43-20-18-40/h5-16,21-22H,17-20,23H2,1-4H3,(H2,37,38,42)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 17: 4242-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.042
BindingDB Entry DOI: 10.7270/Q27S7NHZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(Homo sapiens (Human))
BDBM50215054
PNG
(1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(6...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C35H38N6O2/c1-24-9-13-27(14-10-24)41-33(21-32(39-41)35(2,3)4)38-34(42)37-31-16-15-28(29-7-5-6-8-30(29)31)25-11-12-26(36-22-25)23-40-17-19-43-20-18-40/h5-16,21-22H,17-20,23H2,1-4H3,(H2,37,38,42)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of Lyn


Bioorg Med Chem Lett 17: 4242-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.042
BindingDB Entry DOI: 10.7270/Q27S7NHZ
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM13533
PNG
(1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Selectivity against RAF proto-oncogene serine/threonine-protein kinase (c-Raf-1)


J Med Chem 45: 2994-3008 (2002)


BindingDB Entry DOI: 10.7270/Q21G0KMV
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(Homo sapiens (Human))
BDBM50277623
PNG
(CHEMBL451523 | N-(5-tert-butyl-2-methoxy-3-(3-(4-(...)
Show SMILES COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(cc1NS(C)(=O)=O)C(C)(C)C
Show InChI InChI=1S/C33H39N5O5S/c1-33(2,3)23-18-29(31(42-4)30(19-23)37-44(5,40)41)36-32(39)35-28-13-12-25(26-8-6-7-9-27(26)28)22-10-11-24(34-20-22)21-38-14-16-43-17-15-38/h6-13,18-20,37H,14-17,21H2,1-5H3,(H2,35,36,39)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of Lyn (unknown origin)


Bioorg Med Chem Lett 19: 2386-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.104
BindingDB Entry DOI: 10.7270/Q22N525R
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50218677
PNG
(CHEMBL242005 | N-(5-tert-butyl-2-methoxy-3-(methyl...)
Show SMILES COc1c(NC(=O)c2cc3ccccc3s2)cc(cc1NS(C)(=O)=O)C(C)(C)C
Show InChI InChI=1S/C21H24N2O4S2/c1-21(2,3)14-11-15(19(27-4)16(12-14)23-29(5,25)26)22-20(24)18-10-13-8-6-7-9-17(13)28-18/h6-12,23H,1-5H3,(H,22,24)
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n/an/a 2.70E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Binding affinity to p38alpha (unknown origin) assessed as inhibition of ATF2 phosphorylation preincubated for 4 hrs


Bioorg Med Chem Lett 19: 2386-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.104
BindingDB Entry DOI: 10.7270/Q22N525R
More data for this
Ligand-Target Pair
Ephrin type-A receptor 3


(Homo sapiens (Human))
BDBM50277623
PNG
(CHEMBL451523 | N-(5-tert-butyl-2-methoxy-3-(3-(4-(...)
Show SMILES COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(cc1NS(C)(=O)=O)C(C)(C)C
Show InChI InChI=1S/C33H39N5O5S/c1-33(2,3)23-18-29(31(42-4)30(19-23)37-44(5,40)41)36-32(39)35-28-13-12-25(26-8-6-7-9-27(26)28)22-10-11-24(34-20-22)21-38-14-16-43-17-15-38/h6-13,18-20,37H,14-17,21H2,1-5H3,(H2,35,36,39)
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n/an/a 3.20E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of HEK (unknown origin)


Bioorg Med Chem Lett 19: 2386-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.104
BindingDB Entry DOI: 10.7270/Q22N525R
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50458539
PNG
(CHICAGO SKY BLUE SODIUM | Chicago Sky Blue | Chica...)
Show SMILES [Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[#6]-[#8]-c1cc(ccc1\[#7]=[#7]\c1ccc2c(cc(c(-[#7])c2c1-[#8])S([#8-])(=O)=O)S([#8-])(=O)=O)-c1ccc(\[#7]=[#7]\c2ccc3c(cc(c(-[#7])c3c2-[#8])S([#8-])(=O)=O)S([#8-])(=O)=O)c(-[#8]-[#6])c1
Show InChI InChI=1S/C34H28N6O16S4/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/p-4/b39-37+,40-38+
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n/an/a 3.90E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MIF-induced IL-8 secretion in human foreskin fibroblasts incubated for 30 mins by ELISA


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00351
BindingDB Entry DOI: 10.7270/Q2CJ8J3J
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50277627
PNG
(1-(5-tert-butyl-2-methoxyphenyl)-3-(naphthalen-1-y...)
Show SMILES COc1ccc(cc1NC(=O)Nc1cccc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C22H24N2O2/c1-22(2,3)16-12-13-20(26-4)19(14-16)24-21(25)23-18-11-7-9-15-8-5-6-10-17(15)18/h5-14H,1-4H3,(H2,23,24,25)
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n/an/a 3.90E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Binding affinity to p38alpha (unknown origin) assessed as inhibition of ATF2 phosphorylation preincubated for 4 hrs


Bioorg Med Chem Lett 19: 2386-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.104
BindingDB Entry DOI: 10.7270/Q22N525R
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50218695
PNG
(CHEMBL390254 | N-(5-tert-butyl-2-methoxy-3-(methyl...)
Show SMILES COc1c(NC(=O)c2cc3ccccc3o2)cc(cc1NS(C)(=O)=O)C(C)(C)C
Show InChI InChI=1S/C21H24N2O5S/c1-21(2,3)14-11-15(19(27-4)16(12-14)23-29(5,25)26)22-20(24)18-10-13-8-6-7-9-17(13)28-18/h6-12,23H,1-5H3,(H,22,24)
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PubMed
n/an/a 4.10E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Binding affinity to p38alpha (unknown origin) assessed as inhibition of ATF2 phosphorylation preincubated for 4 hrs


Bioorg Med Chem Lett 19: 2386-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.104
BindingDB Entry DOI: 10.7270/Q22N525R
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50547499
PNG
(CHEMBL4785454)
Show SMILES CC(C)C(=O)c1c(Cc2cccc(c2)\N=N\c2ccc3c(cc(c(N)c3c2O)S(O)(=O)=O)S(O)(=O)=O)nn2ccccc12
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n/an/a 4.42E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MIF-induced IL-8 secretion in human foreskin fibroblasts incubated for 30 mins by ELISA


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00351
BindingDB Entry DOI: 10.7270/Q2CJ8J3J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ephrin type-A receptor 2


(Homo sapiens (Human))
BDBM50277623
PNG
(CHEMBL451523 | N-(5-tert-butyl-2-methoxy-3-(3-(4-(...)
Show SMILES COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(cc1NS(C)(=O)=O)C(C)(C)C
Show InChI InChI=1S/C33H39N5O5S/c1-33(2,3)23-18-29(31(42-4)30(19-23)37-44(5,40)41)36-32(39)35-28-13-12-25(26-8-6-7-9-27(26)28)22-10-11-24(34-20-22)21-38-14-16-43-17-15-38/h6-13,18-20,37H,14-17,21H2,1-5H3,(H2,35,36,39)
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n/an/a 5.20E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of ECK (unknown origin)


Bioorg Med Chem Lett 19: 2386-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.104
BindingDB Entry DOI: 10.7270/Q22N525R
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50277623
PNG
(CHEMBL451523 | N-(5-tert-butyl-2-methoxy-3-(3-(4-(...)
Show SMILES COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(cc1NS(C)(=O)=O)C(C)(C)C
Show InChI InChI=1S/C33H39N5O5S/c1-33(2,3)23-18-29(31(42-4)30(19-23)37-44(5,40)41)36-32(39)35-28-13-12-25(26-8-6-7-9-27(26)28)22-10-11-24(34-20-22)21-38-14-16-43-17-15-38/h6-13,18-20,37H,14-17,21H2,1-5H3,(H2,35,36,39)
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n/an/a 5.40E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin)


Bioorg Med Chem Lett 19: 2386-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.104
BindingDB Entry DOI: 10.7270/Q22N525R
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50277623
PNG
(CHEMBL451523 | N-(5-tert-butyl-2-methoxy-3-(3-(4-(...)
Show SMILES COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(cc1NS(C)(=O)=O)C(C)(C)C
Show InChI InChI=1S/C33H39N5O5S/c1-33(2,3)23-18-29(31(42-4)30(19-23)37-44(5,40)41)36-32(39)35-28-13-12-25(26-8-6-7-9-27(26)28)22-10-11-24(34-20-22)21-38-14-16-43-17-15-38/h6-13,18-20,37H,14-17,21H2,1-5H3,(H2,35,36,39)
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n/an/a 6.40E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of PKBalpha/Akt1 (unknown origin)


Bioorg Med Chem Lett 19: 2386-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.104
BindingDB Entry DOI: 10.7270/Q22N525R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50277623
PNG
(CHEMBL451523 | N-(5-tert-butyl-2-methoxy-3-(3-(4-(...)
Show SMILES COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(cc1NS(C)(=O)=O)C(C)(C)C
Show InChI InChI=1S/C33H39N5O5S/c1-33(2,3)23-18-29(31(42-4)30(19-23)37-44(5,40)41)36-32(39)35-28-13-12-25(26-8-6-7-9-27(26)28)22-10-11-24(34-20-22)21-38-14-16-43-17-15-38/h6-13,18-20,37H,14-17,21H2,1-5H3,(H2,35,36,39)
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n/an/a 7.20E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of bRaf (unknown origin)


Bioorg Med Chem Lett 19: 2386-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.104
BindingDB Entry DOI: 10.7270/Q22N525R
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50547499
PNG
(CHEMBL4785454)
Show SMILES CC(C)C(=O)c1c(Cc2cccc(c2)\N=N\c2ccc3c(cc(c(N)c3c2O)S(O)(=O)=O)S(O)(=O)=O)nn2ccccc12
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n/an/a 7.59E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant biotinylated human MIF tautomerase activity expressed in Escherichia coli BL21 DE3 assessed as reduction in tautomerization...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00351
BindingDB Entry DOI: 10.7270/Q2CJ8J3J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50277663
PNG
(CHEMBL519511 | N-(5-tert-butyl-2-methoxyphenyl)ben...)
Show SMILES COc1ccc(cc1NC(=O)c1cc2ccccc2s1)C(C)(C)C
Show InChI InChI=1S/C20H21NO2S/c1-20(2,3)14-9-10-16(23-4)15(12-14)21-19(22)18-11-13-7-5-6-8-17(13)24-18/h5-12H,1-4H3,(H,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Binding affinity to p38alpha (unknown origin) assessed as inhibition of ATF2 phosphorylation preincubated for 4 hrs


Bioorg Med Chem Lett 19: 2386-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.104
BindingDB Entry DOI: 10.7270/Q22N525R
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50277662
PNG
(CHEMBL484405 | N-(5-tert-butyl-2-methoxyphenyl)ben...)
Show SMILES COc1ccc(cc1NC(=O)c1cc2ccccc2o1)C(C)(C)C
Show InChI InChI=1S/C20H21NO3/c1-20(2,3)14-9-10-17(23-4)15(12-14)21-19(22)18-11-13-7-5-6-8-16(13)24-18/h5-12H,1-4H3,(H,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Binding affinity to p38alpha (unknown origin) assessed as inhibition of ATF2 phosphorylation preincubated for 4 hrs


Bioorg Med Chem Lett 19: 2386-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.104
BindingDB Entry DOI: 10.7270/Q22N525R
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM13533
PNG
(1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Selectivity against Zeta-chain (TCR) associated protein kinase 70 kDa (ZAP70)


J Med Chem 45: 2994-3008 (2002)


BindingDB Entry DOI: 10.7270/Q21G0KMV
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM13533
PNG
(1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Selectivity against HER2 kinase


J Med Chem 45: 2994-3008 (2002)


BindingDB Entry DOI: 10.7270/Q21G0KMV
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM13533
PNG
(1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Selectivity against Syk protein tyrosine kinase


J Med Chem 45: 2994-3008 (2002)


BindingDB Entry DOI: 10.7270/Q21G0KMV
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM13533
PNG
(1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Selectivity against Epidermal growth factor receptor


J Med Chem 45: 2994-3008 (2002)


BindingDB Entry DOI: 10.7270/Q21G0KMV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 3


(Homo sapiens (Human))
BDBM13533
PNG
(1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Selectivity against Extracellular signal-regulated kinase 1 (Erk-1)


J Med Chem 45: 2994-3008 (2002)


BindingDB Entry DOI: 10.7270/Q21G0KMV
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM13533
PNG
(1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Selectivity against p59 Fyn tyrosine kinase


J Med Chem 45: 2994-3008 (2002)


BindingDB Entry DOI: 10.7270/Q21G0KMV
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM13533
PNG
(1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Selectivity against p56 Lck tyrosine kinase


J Med Chem 45: 2994-3008 (2002)


BindingDB Entry DOI: 10.7270/Q21G0KMV
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM13533
PNG
(1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Selectivity against I-kappa-B-kinase beta


J Med Chem 45: 2994-3008 (2002)


BindingDB Entry DOI: 10.7270/Q21G0KMV
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50042912
PNG
(CHEMBL3354553)
Show SMILES CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1 |r|
Show InChI InChI=1S/C18H28N4O5S/c1-18(2,3)14-12-15(20-27-14)19-16(23)13-6-4-5-7-22(13)17(24)21-8-10-28(25,26)11-9-21/h12-13H,4-11H2,1-3H3,(H,19,20,23)/t13-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


Bioorg Med Chem Lett 25: 587-92 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.031
BindingDB Entry DOI: 10.7270/Q2QZ2CM5
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50341008
PNG
(4-[2-(1,1-Dioxo-1lambda*6*-thiomorpholin-4-yl)-ace...)
Show SMILES CC(C)(C)c1cc(NC(=O)N2CCCN(CC2)C(=O)CN2CCS(=O)(=O)CC2)no1
Show InChI InChI=1S/C19H31N5O5S/c1-19(2,3)15-13-16(21-29-15)20-18(26)24-6-4-5-23(7-8-24)17(25)14-22-9-11-30(27,28)12-10-22/h13H,4-12,14H2,1-3H3,(H,20,21,26)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using flourescent probe 7-benzyloxyquinoline and 7-benzyloxy-4-(trifluoromethyl)-coumarin)


Bioorg Med Chem Lett 21: 2011-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.017
BindingDB Entry DOI: 10.7270/Q2KK9C2M
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50341023
PNG
(CHEMBL1762293 | N-(5-tert-butylisoxazol-3-yl)-4-(t...)
Show SMILES CC(C)(C)c1cc(NC(=O)N2CCCN(CC2)C(=O)C2CCOCC2)no1
Show InChI InChI=1S/C19H30N4O4/c1-19(2,3)15-13-16(21-27-15)20-18(25)23-8-4-7-22(9-10-23)17(24)14-5-11-26-12-6-14/h13-14H,4-12H2,1-3H3,(H,20,21,25)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 using flourescent probe 7-methoxy-4-trifluoromethylcoumarin


Bioorg Med Chem Lett 21: 2011-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.017
BindingDB Entry DOI: 10.7270/Q2KK9C2M
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50341023
PNG
(CHEMBL1762293 | N-(5-tert-butylisoxazol-3-yl)-4-(t...)
Show SMILES CC(C)(C)c1cc(NC(=O)N2CCCN(CC2)C(=O)C2CCOCC2)no1
Show InChI InChI=1S/C19H30N4O4/c1-19(2,3)15-13-16(21-27-15)20-18(25)23-8-4-7-22(9-10-23)17(24)14-5-11-26-12-6-14/h13-14H,4-12H2,1-3H3,(H,20,21,25)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 flourescent probe 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy-4-methylcoumarin


Bioorg Med Chem Lett 21: 2011-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.017
BindingDB Entry DOI: 10.7270/Q2KK9C2M
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50341023
PNG
(CHEMBL1762293 | N-(5-tert-butylisoxazol-3-yl)-4-(t...)
Show SMILES CC(C)(C)c1cc(NC(=O)N2CCCN(CC2)C(=O)C2CCOCC2)no1
Show InChI InChI=1S/C19H30N4O4/c1-19(2,3)15-13-16(21-27-15)20-18(25)23-8-4-7-22(9-10-23)17(24)14-5-11-26-12-6-14/h13-14H,4-12H2,1-3H3,(H,20,21,25)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using flourescent probe 7-benzyloxyquinoline and 7-benzyloxy-4-(trifluoromethyl)-coumarin)


Bioorg Med Chem Lett 21: 2011-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.017
BindingDB Entry DOI: 10.7270/Q2KK9C2M
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50341008
PNG
(4-[2-(1,1-Dioxo-1lambda*6*-thiomorpholin-4-yl)-ace...)
Show SMILES CC(C)(C)c1cc(NC(=O)N2CCCN(CC2)C(=O)CN2CCS(=O)(=O)CC2)no1
Show InChI InChI=1S/C19H31N5O5S/c1-19(2,3)15-13-16(21-29-15)20-18(26)24-6-4-5-23(7-8-24)17(25)14-22-9-11-30(27,28)12-10-22/h13H,4-12,14H2,1-3H3,(H,20,21,26)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 using flourescent probe 7-methoxy-4-trifluoromethylcoumarin


Bioorg Med Chem Lett 21: 2011-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.017
BindingDB Entry DOI: 10.7270/Q2KK9C2M
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50341008
PNG
(4-[2-(1,1-Dioxo-1lambda*6*-thiomorpholin-4-yl)-ace...)
Show SMILES CC(C)(C)c1cc(NC(=O)N2CCCN(CC2)C(=O)CN2CCS(=O)(=O)CC2)no1
Show InChI InChI=1S/C19H31N5O5S/c1-19(2,3)15-13-16(21-29-15)20-18(26)24-6-4-5-23(7-8-24)17(25)14-22-9-11-30(27,28)12-10-22/h13H,4-12,14H2,1-3H3,(H,20,21,26)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 flourescent probe 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy-4-methylcoumarin


Bioorg Med Chem Lett 21: 2011-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.017
BindingDB Entry DOI: 10.7270/Q2KK9C2M
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50340991
PNG
(4-(1,1-Dioxo-1lambda*6*-thiomorpholine-4-carbonyl)...)
Show SMILES CC(C)(C)c1cc(NC(=O)N2CCCN(CC2)C(=O)N2CCS(=O)(=O)CC2)no1
Show InChI InChI=1S/C18H29N5O5S/c1-18(2,3)14-13-15(20-28-14)19-16(24)21-5-4-6-22(8-7-21)17(25)23-9-11-29(26,27)12-10-23/h13H,4-12H2,1-3H3,(H,19,20,24)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using flourescent probe 7-benzyloxyquinoline and 7-benzyloxy-4-(trifluoromethyl)-coumarin)


Bioorg Med Chem Lett 21: 2011-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.017
BindingDB Entry DOI: 10.7270/Q2KK9C2M
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50340991
PNG
(4-(1,1-Dioxo-1lambda*6*-thiomorpholine-4-carbonyl)...)
Show SMILES CC(C)(C)c1cc(NC(=O)N2CCCN(CC2)C(=O)N2CCS(=O)(=O)CC2)no1
Show InChI InChI=1S/C18H29N5O5S/c1-18(2,3)14-13-15(20-28-14)19-16(24)21-5-4-6-22(8-7-21)17(25)23-9-11-29(26,27)12-10-23/h13H,4-12H2,1-3H3,(H,19,20,24)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 flourescent probe 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy-4-methylcoumarin


Bioorg Med Chem Lett 21: 2011-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.017
BindingDB Entry DOI: 10.7270/Q2KK9C2M
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50340991
PNG
(4-(1,1-Dioxo-1lambda*6*-thiomorpholine-4-carbonyl)...)
Show SMILES CC(C)(C)c1cc(NC(=O)N2CCCN(CC2)C(=O)N2CCS(=O)(=O)CC2)no1
Show InChI InChI=1S/C18H29N5O5S/c1-18(2,3)14-13-15(20-28-14)19-16(24)21-5-4-6-22(8-7-21)17(25)23-9-11-29(26,27)12-10-23/h13H,4-12H2,1-3H3,(H,19,20,24)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 using flourescent probe 7-methoxy-4-trifluoromethylcoumarin


Bioorg Med Chem Lett 21: 2011-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.017
BindingDB Entry DOI: 10.7270/Q2KK9C2M
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50042912
PNG
(CHEMBL3354553)
Show SMILES CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1 |r|
Show InChI InChI=1S/C18H28N4O5S/c1-18(2,3)14-12-15(20-27-14)19-16(23)13-6-4-5-7-22(13)17(24)21-8-10-28(25,26)11-9-21/h12-13H,4-11H2,1-3H3,(H,19,20,23)/t13-/m0/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 25: 587-92 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.031
BindingDB Entry DOI: 10.7270/Q2QZ2CM5
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50042912
PNG
(CHEMBL3354553)
Show SMILES CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1 |r|
Show InChI InChI=1S/C18H28N4O5S/c1-18(2,3)14-12-15(20-27-14)19-16(23)13-6-4-5-7-22(13)17(24)21-8-10-28(25,26)11-9-21/h12-13H,4-11H2,1-3H3,(H,19,20,23)/t13-/m0/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


Bioorg Med Chem Lett 25: 587-92 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.031
BindingDB Entry DOI: 10.7270/Q2QZ2CM5
More data for this
Ligand-Target Pair
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