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Compile Data Set for Download or QSAR

Found 1327 hits with Last Name = 'michoud' and Initial = 'c'   
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
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50205477
PNG
((Z)-2-((1R,2S)-2-phenylcyclopropylamino)-5-(quinol...)
Show SMILES O=C1N=C(N[C@@H]2C[C@H]2c2ccccc2)SC1=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C22H17N3OS/c26-21-20(12-14-8-9-18-16(11-14)7-4-10-23-18)27-22(25-21)24-19-13-17(19)15-5-2-1-3-6-15/h1-12,17,19H,13H2,(H,24,25,26)/t17-,19+/m0/s1
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20n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50205472
PNG
((5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-y...)
Show SMILES O=C1N=C(NCc2cccs2)SC1=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)
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35n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50205468
PNG
((Z)-2-amino-5-(quinolin-6-ylmethylene)thiazol-4(5H...)
Show SMILES NC1=NC(=O)C(S1)=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C13H9N3OS/c14-13-16-12(17)11(18-13)7-8-3-4-10-9(6-8)2-1-5-15-10/h1-7H,(H2,14,16,17)
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150n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50205477
PNG
((Z)-2-((1R,2S)-2-phenylcyclopropylamino)-5-(quinol...)
Show SMILES O=C1N=C(N[C@@H]2C[C@H]2c2ccccc2)SC1=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C22H17N3OS/c26-21-20(12-14-8-9-18-16(11-14)7-4-10-23-18)27-22(25-21)24-19-13-17(19)15-5-2-1-3-6-15/h1-12,17,19H,13H2,(H,24,25,26)/t17-,19+/m0/s1
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220n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of ERK


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))
BDBM50205472
PNG
((5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-y...)
Show SMILES O=C1N=C(NCc2cccs2)SC1=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)
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320n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of PKCd


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50205472
PNG
((5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-y...)
Show SMILES O=C1N=C(NCc2cccs2)SC1=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)
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340n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))
BDBM50205477
PNG
((Z)-2-((1R,2S)-2-phenylcyclopropylamino)-5-(quinol...)
Show SMILES O=C1N=C(N[C@@H]2C[C@H]2c2ccccc2)SC1=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C22H17N3OS/c26-21-20(12-14-8-9-18-16(11-14)7-4-10-23-18)27-22(25-21)24-19-13-17(19)15-5-2-1-3-6-15/h1-12,17,19H,13H2,(H,24,25,26)/t17-,19+/m0/s1
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480n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of PKCd


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM50205472
PNG
((5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-y...)
Show SMILES O=C1N=C(NCc2cccs2)SC1=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)
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500n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of GSKp1


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))
BDBM50205468
PNG
((Z)-2-amino-5-(quinolin-6-ylmethylene)thiazol-4(5H...)
Show SMILES NC1=NC(=O)C(S1)=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C13H9N3OS/c14-13-16-12(17)11(18-13)7-8-3-4-10-9(6-8)2-1-5-15-10/h1-7H,(H2,14,16,17)
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PubMed
1.70E+3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of PKCd


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50205472
PNG
((5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-y...)
Show SMILES O=C1N=C(NCc2cccs2)SC1=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)
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>2.00E+3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of PKAP1


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50205472
PNG
((5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-y...)
Show SMILES O=C1N=C(NCc2cccs2)SC1=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)
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2.00E+3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of ERK


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Ephrin type-B receptor 3 (EPHB3)


(Homo sapiens (Human))
BDBM50205477
PNG
((Z)-2-((1R,2S)-2-phenylcyclopropylamino)-5-(quinol...)
Show SMILES O=C1N=C(N[C@@H]2C[C@H]2c2ccccc2)SC1=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C22H17N3OS/c26-21-20(12-14-8-9-18-16(11-14)7-4-10-23-18)27-22(25-21)24-19-13-17(19)15-5-2-1-3-6-15/h1-12,17,19H,13H2,(H,24,25,26)/t17-,19+/m0/s1
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>2.00E+3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of EPHB3


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50205468
PNG
((Z)-2-amino-5-(quinolin-6-ylmethylene)thiazol-4(5H...)
Show SMILES NC1=NC(=O)C(S1)=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C13H9N3OS/c14-13-16-12(17)11(18-13)7-8-3-4-10-9(6-8)2-1-5-15-10/h1-7H,(H2,14,16,17)
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2.00E+3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50205468
PNG
((Z)-2-amino-5-(quinolin-6-ylmethylene)thiazol-4(5H...)
Show SMILES NC1=NC(=O)C(S1)=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C13H9N3OS/c14-13-16-12(17)11(18-13)7-8-3-4-10-9(6-8)2-1-5-15-10/h1-7H,(H2,14,16,17)
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>2.00E+3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of CDK4


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Ephrin type-B receptor 3 (EPHB3)


(Homo sapiens (Human))
BDBM50205472
PNG
((5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-y...)
Show SMILES O=C1N=C(NCc2cccs2)SC1=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)
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>2.00E+3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of EPHB3


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM50205477
PNG
((Z)-2-((1R,2S)-2-phenylcyclopropylamino)-5-(quinol...)
Show SMILES O=C1N=C(N[C@@H]2C[C@H]2c2ccccc2)SC1=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C22H17N3OS/c26-21-20(12-14-8-9-18-16(11-14)7-4-10-23-18)27-22(25-21)24-19-13-17(19)15-5-2-1-3-6-15/h1-12,17,19H,13H2,(H,24,25,26)/t17-,19+/m0/s1
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>2.00E+3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of FYN


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50205477
PNG
((Z)-2-((1R,2S)-2-phenylcyclopropylamino)-5-(quinol...)
Show SMILES O=C1N=C(N[C@@H]2C[C@H]2c2ccccc2)SC1=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C22H17N3OS/c26-21-20(12-14-8-9-18-16(11-14)7-4-10-23-18)27-22(25-21)24-19-13-17(19)15-5-2-1-3-6-15/h1-12,17,19H,13H2,(H,24,25,26)/t17-,19+/m0/s1
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>2.00E+3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50205468
PNG
((Z)-2-amino-5-(quinolin-6-ylmethylene)thiazol-4(5H...)
Show SMILES NC1=NC(=O)C(S1)=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C13H9N3OS/c14-13-16-12(17)11(18-13)7-8-3-4-10-9(6-8)2-1-5-15-10/h1-7H,(H2,14,16,17)
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>2.00E+3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of ERK


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50205468
PNG
((Z)-2-amino-5-(quinolin-6-ylmethylene)thiazol-4(5H...)
Show SMILES NC1=NC(=O)C(S1)=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C13H9N3OS/c14-13-16-12(17)11(18-13)7-8-3-4-10-9(6-8)2-1-5-15-10/h1-7H,(H2,14,16,17)
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>2.00E+3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of PKAP1


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Ephrin type-B receptor 3 (EPHB3)


(Homo sapiens (Human))
BDBM50205468
PNG
((Z)-2-amino-5-(quinolin-6-ylmethylene)thiazol-4(5H...)
Show SMILES NC1=NC(=O)C(S1)=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C13H9N3OS/c14-13-16-12(17)11(18-13)7-8-3-4-10-9(6-8)2-1-5-15-10/h1-7H,(H2,14,16,17)
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>2.00E+3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of EPHB3


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50205477
PNG
((Z)-2-((1R,2S)-2-phenylcyclopropylamino)-5-(quinol...)
Show SMILES O=C1N=C(N[C@@H]2C[C@H]2c2ccccc2)SC1=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C22H17N3OS/c26-21-20(12-14-8-9-18-16(11-14)7-4-10-23-18)27-22(25-21)24-19-13-17(19)15-5-2-1-3-6-15/h1-12,17,19H,13H2,(H,24,25,26)/t17-,19+/m0/s1
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>2.00E+3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of PKAP1


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM50205472
PNG
((5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-y...)
Show SMILES O=C1N=C(NCc2cccs2)SC1=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)
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>2.00E+3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of FYN


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50205477
PNG
((Z)-2-((1R,2S)-2-phenylcyclopropylamino)-5-(quinol...)
Show SMILES O=C1N=C(N[C@@H]2C[C@H]2c2ccccc2)SC1=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C22H17N3OS/c26-21-20(12-14-8-9-18-16(11-14)7-4-10-23-18)27-22(25-21)24-19-13-17(19)15-5-2-1-3-6-15/h1-12,17,19H,13H2,(H,24,25,26)/t17-,19+/m0/s1
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>2.00E+3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of CDK4


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50205472
PNG
((5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-y...)
Show SMILES O=C1N=C(NCc2cccs2)SC1=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)
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>2.00E+3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of CDK4


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50205477
PNG
((Z)-2-((1R,2S)-2-phenylcyclopropylamino)-5-(quinol...)
Show SMILES O=C1N=C(N[C@@H]2C[C@H]2c2ccccc2)SC1=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C22H17N3OS/c26-21-20(12-14-8-9-18-16(11-14)7-4-10-23-18)27-22(25-21)24-19-13-17(19)15-5-2-1-3-6-15/h1-12,17,19H,13H2,(H,24,25,26)/t17-,19+/m0/s1
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>2.00E+3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of PKCa


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (Human))
BDBM50205477
PNG
((Z)-2-((1R,2S)-2-phenylcyclopropylamino)-5-(quinol...)
Show SMILES O=C1N=C(N[C@@H]2C[C@H]2c2ccccc2)SC1=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C22H17N3OS/c26-21-20(12-14-8-9-18-16(11-14)7-4-10-23-18)27-22(25-21)24-19-13-17(19)15-5-2-1-3-6-15/h1-12,17,19H,13H2,(H,24,25,26)/t17-,19+/m0/s1
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>2.00E+3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of AKT


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM50205477
PNG
((Z)-2-((1R,2S)-2-phenylcyclopropylamino)-5-(quinol...)
Show SMILES O=C1N=C(N[C@@H]2C[C@H]2c2ccccc2)SC1=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C22H17N3OS/c26-21-20(12-14-8-9-18-16(11-14)7-4-10-23-18)27-22(25-21)24-19-13-17(19)15-5-2-1-3-6-15/h1-12,17,19H,13H2,(H,24,25,26)/t17-,19+/m0/s1
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>2.00E+3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of GSKp1


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM50205468
PNG
((Z)-2-amino-5-(quinolin-6-ylmethylene)thiazol-4(5H...)
Show SMILES NC1=NC(=O)C(S1)=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C13H9N3OS/c14-13-16-12(17)11(18-13)7-8-3-4-10-9(6-8)2-1-5-15-10/h1-7H,(H2,14,16,17)
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>2.00E+3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of GSKp1


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (Human))
BDBM50205468
PNG
((Z)-2-amino-5-(quinolin-6-ylmethylene)thiazol-4(5H...)
Show SMILES NC1=NC(=O)C(S1)=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C13H9N3OS/c14-13-16-12(17)11(18-13)7-8-3-4-10-9(6-8)2-1-5-15-10/h1-7H,(H2,14,16,17)
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>2.00E+3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of AKT


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50205468
PNG
((Z)-2-amino-5-(quinolin-6-ylmethylene)thiazol-4(5H...)
Show SMILES NC1=NC(=O)C(S1)=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C13H9N3OS/c14-13-16-12(17)11(18-13)7-8-3-4-10-9(6-8)2-1-5-15-10/h1-7H,(H2,14,16,17)
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>2.00E+3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of PKCa


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50205472
PNG
((5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-y...)
Show SMILES O=C1N=C(NCc2cccs2)SC1=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)
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>2.00E+3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of PKCa


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM50205468
PNG
((Z)-2-amino-5-(quinolin-6-ylmethylene)thiazol-4(5H...)
Show SMILES NC1=NC(=O)C(S1)=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C13H9N3OS/c14-13-16-12(17)11(18-13)7-8-3-4-10-9(6-8)2-1-5-15-10/h1-7H,(H2,14,16,17)
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>2.00E+3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of FYN


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (Human))
BDBM50205472
PNG
((5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-y...)
Show SMILES O=C1N=C(NCc2cccs2)SC1=Cc1ccc2ncccc2c1
Show InChI InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)
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>2.00E+3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of AKT


Bioorg Med Chem Lett 17: 2134-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.081
BindingDB Entry DOI: 10.7270/Q2BV7G9T
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
BDBM243099
PNG
((S)—N—((S)-5-(4-Acetylbenzoyl)-1-((6-bro...)
Show SMILES CCC(NC)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(C)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C35H35BrN4O5/c1-5-28(37-3)33(42)38-29-20-40(34(43)23-12-10-22(11-13-23)21(2)41)31-9-7-6-8-30(31)39(35(29)44)19-27-26-16-15-25(36)18-24(26)14-17-32(27)45-4/h6-18,28-29,37H,5,19-20H2,1-4H3,(H,38,42)/t28?,29-/m0/s1
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n/an/a 1n/an/an/an/a7.525



Hoffmann-La Roche Inc

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US10053431 (2018)


BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
BDBM242611
PNG
((2S)-N-(1-((6-bromo-2- methoxynaphthalen-1-yl)meth...)
Show SMILES CN[C@@H](C)C(=O)NC1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2N(c2ccccc2)C1=O
Show InChI InChI=1S/C31H29BrN4O4/c1-19(33-2)29(37)34-28-30(38)35(18-24-23-15-14-21(32)17-20(23)13-16-27(24)40-3)25-11-7-8-12-26(25)36(31(28)39)22-9-5-4-6-10-22/h4-17,19,28,33H,18H2,1-3H3,(H,34,37)/t19-,28?/m0/s1
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n/an/a 4.99n/an/an/an/a7.525



Hoffmann-La Roche Inc

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US10053431 (2018)


BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441819
PNG
(CHEMBL2436209 | US10053431, 89b)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cccnc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C31H30BrN5O4/c1-19(33-2)29(38)35-25-18-37(30(39)21-7-6-14-34-16-21)27-9-5-4-8-26(27)36(31(25)40)17-24-23-12-11-22(32)15-20(23)10-13-28(24)41-3/h4-16,19,25,33H,17-18H2,1-3H3,(H,35,38)/t19-,25-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
BDBM243177
PNG
(US10053431, 75c)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccno2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C29H28BrN5O5/c1-17(31-2)27(36)33-22-16-35(29(38)26-12-13-32-40-26)24-7-5-4-6-23(24)34(28(22)37)15-21-20-10-9-19(30)14-18(20)8-11-25(21)39-3/h4-14,17,22,31H,15-16H2,1-3H3,(H,33,36)/t17-,22-/m0/s1
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n/an/a 5n/an/an/an/a7.525



Hoffmann-La Roche Inc

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US10053431 (2018)


BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
BDBM243181
PNG
(US10053431, 76d)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(NC(C)=O)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C34H34BrN5O5/c1-20(36-3)32(42)38-28-19-40(33(43)22-9-13-25(14-10-22)37-21(2)41)30-8-6-5-7-29(30)39(34(28)44)18-27-26-15-12-24(35)17-23(26)11-16-31(27)45-4/h5-17,20,28,36H,18-19H2,1-4H3,(H,37,41)(H,38,42)/t20-,28-/m0/s1
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n/an/a 5n/an/an/an/a7.525



Hoffmann-La Roche Inc

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US10053431 (2018)


BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
BDBM50441819
PNG
(CHEMBL2436209 | US10053431, 89b)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cccnc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C31H30BrN5O4/c1-19(33-2)29(38)35-25-18-37(30(39)21-7-6-14-34-16-21)27-9-5-4-8-26(27)36(31(25)40)17-24-23-12-11-22(32)15-20(23)10-13-28(24)41-3/h4-16,19,25,33H,17-18H2,1-3H3,(H,35,38)/t19-,25-/m0/s1
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n/an/a 5n/an/an/an/a7.525



Hoffmann-La Roche Inc

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US10053431 (2018)


BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
BDBM242641
PNG
((S)-N-((S)-1-((5-bromo-2- methoxynaphthalen-1-yl)m...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C#N)c2cc(ccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O)C#N
Show InChI InChI=1S/C34H29BrN6O4/c1-20(38-2)32(42)39-28-19-41(33(43)23-10-7-21(16-36)8-11-23)30-15-22(17-37)9-13-29(30)40(34(28)44)18-26-24-5-4-6-27(35)25(24)12-14-31(26)45-3/h4-15,20,28,38H,18-19H2,1-3H3,(H,39,42)/t20-,28-/m0/s1
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n/an/a 5.11n/an/an/an/a7.525



Hoffmann-La Roche Inc

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US10053431 (2018)


BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
BDBM242603
PNG
((S)-N-((S)-5-(4-aminobenzoyl)-1-((6- bromo-2-metho...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c2cc(Cl)ccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C32H31BrClN5O4/c1-18(36-2)30(40)37-26-17-39(31(41)19-4-9-23(35)10-5-19)28-15-22(34)8-12-27(28)38(32(26)42)16-25-24-11-7-21(33)14-20(24)6-13-29(25)43-3/h4-15,18,26,36H,16-17,35H2,1-3H3,(H,37,40)/t18-,26-/m0/s1
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n/an/a 5.68n/an/an/an/a7.525



Hoffmann-La Roche Inc

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US10053431 (2018)


BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
BDBM50441834
PNG
(CHEMBL2436330 | US10053431, 91a)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccccc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C32H31BrN4O4/c1-20(34-2)30(38)35-26-19-37(31(39)21-9-5-4-6-10-21)28-12-8-7-11-27(28)36(32(26)40)18-25-24-15-14-23(33)17-22(24)13-16-29(25)41-3/h4-17,20,26,34H,18-19H2,1-3H3,(H,35,38)/t20-,26-/m0/s1
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n/an/a 6n/an/an/an/a7.525



Hoffmann-La Roche Inc

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US10053431 (2018)


BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
BDBM242682
PNG
((S)—N—((S)-1-((5-Bromo-2-methoxynaphthal...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C#N)c2ccccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O
Show InChI InChI=1S/C33H30BrN5O4/c1-20(36-2)31(40)37-27-19-39(32(41)22-13-11-21(17-35)12-14-22)29-10-5-4-9-28(29)38(33(27)42)18-25-23-7-6-8-26(34)24(23)15-16-30(25)43-3/h4-16,20,27,36H,18-19H2,1-3H3,(H,37,40)/t20-,27-/m0/s1
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n/an/a 6n/an/an/an/a7.525



Hoffmann-La Roche Inc

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US10053431 (2018)


BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
BDBM243119
PNG
(US10053431, 89a)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccccn2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C31H30BrN5O4/c1-19(33-2)29(38)35-25-18-37(30(39)24-8-6-7-15-34-24)27-10-5-4-9-26(27)36(31(25)40)17-23-22-13-12-21(32)16-20(22)11-14-28(23)41-3/h4-16,19,25,33H,17-18H2,1-3H3,(H,35,38)/t19-,25-/m0/s1
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n/an/a 6n/an/an/an/a7.525



Hoffmann-La Roche Inc

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US10053431 (2018)


BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
BDBM242606
PNG
((S)—N—((S)-5-(4-aminobenzoyl)-1-((6-brom...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C32H32BrN5O4/c1-19(35-2)30(39)36-26-18-38(31(40)20-8-12-23(34)13-9-20)28-7-5-4-6-27(28)37(32(26)41)17-25-24-14-11-22(33)16-21(24)10-15-29(25)42-3/h4-16,19,26,35H,17-18,34H2,1-3H3,(H,36,39)/t19-,26-/m0/s1
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n/an/a 6n/an/an/an/a7.525



Hoffmann-La Roche Inc

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US10053431 (2018)


BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
BDBM50441816
PNG
(CHEMBL2436208 | US10053431, 41)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O
Show InChI InChI=1S/C32H33N5O4/c1-20(34-2)30(38)35-26-19-37(31(39)22-12-15-23(33)16-13-22)28-11-7-6-10-27(28)36(32(26)40)18-25-24-9-5-4-8-21(24)14-17-29(25)41-3/h4-17,20,26,34H,18-19,33H2,1-3H3,(H,35,38)/t20-,26-/m0/s1
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n/an/a 6n/an/an/an/a7.525



Hoffmann-La Roche Inc

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US10053431 (2018)


BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441818
PNG
(CHEMBL2436213 | US10053431, 75d)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)C2CCOCC2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C31H35BrN4O5/c1-19(33-2)29(37)34-25-18-36(30(38)20-12-14-41-15-13-20)27-7-5-4-6-26(27)35(31(25)39)17-24-23-10-9-22(32)16-21(23)8-11-28(24)40-3/h4-11,16,19-20,25,33H,12-15,17-18H2,1-3H3,(H,34,37)/t19-,25-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441831
PNG
(CHEMBL2436212 | US10053431, 91c)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C)o2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C31H31BrN4O5/c1-18-9-13-28(41-18)31(39)36-17-24(34-29(37)19(2)33-3)30(38)35(25-7-5-6-8-26(25)36)16-23-22-12-11-21(32)15-20(22)10-14-27(23)40-4/h5-15,19,24,33H,16-17H2,1-4H3,(H,34,37)/t19-,24-/m0/s1
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Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441816
PNG
(CHEMBL2436208 | US10053431, 41)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O
Show InChI InChI=1S/C32H33N5O4/c1-20(34-2)30(38)35-26-19-37(31(39)22-12-15-23(33)16-13-22)28-11-7-6-10-27(28)36(32(26)40)18-25-24-9-5-4-8-21(24)14-17-29(25)41-3/h4-17,20,26,34H,18-19,33H2,1-3H3,(H,35,38)/t20-,26-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441832
PNG
(CHEMBL2436205 | US10053431, 90d)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)S(C)(=O)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C33H33BrN4O6S/c1-20(35-2)31(39)36-27-19-38(32(40)21-9-13-24(14-10-21)45(4,42)43)29-8-6-5-7-28(29)37(33(27)41)18-26-25-15-12-23(34)17-22(25)11-16-30(26)44-3/h5-17,20,27,35H,18-19H2,1-4H3,(H,36,39)/t20-,27-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
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