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BDBM50186460 CHEMBL209148::N-(5-(5-(1-acetylpiperazine-4-carbonyl)-4-methoxy-2-methylphenylthio)thiazol-2-yl)-4-((3,3-dimethylbutan-2-ylamino)methyl)benzamide

SMILES: COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(CC1)C(C)=O

InChI Key: InChIKey=ZHXNIYGJAOPMSO-UHFFFAOYSA-N

Data: 1 KI  17 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 50186460   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50186460
PNG
(CHEMBL209148 | N-(5-(5-(1-acetylpiperazine-4-carbo...)
Show SMILES COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)
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16n/an/an/an/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Inhibition of ITK


Chem Biol 12: 621-37 (2005)


Article DOI: 10.1016/j.chembiol.2005.04.011
BindingDB Entry DOI: 10.7270/Q2R49RR6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein kinase C (PKC)


(Homo sapiens (Human))
BDBM50186460
PNG
(CHEMBL209148 | N-(5-(5-(1-acetylpiperazine-4-carbo...)
Show SMILES COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)
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n/an/a 2.40E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PKC


Bioorg Med Chem Lett 16: 3706-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.060
BindingDB Entry DOI: 10.7270/Q20C4VBR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50186460
PNG
(CHEMBL209148 | N-(5-(5-(1-acetylpiperazine-4-carbo...)
Show SMILES COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Syk


Bioorg Med Chem Lett 16: 3706-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.060
BindingDB Entry DOI: 10.7270/Q20C4VBR
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50186460
PNG
(CHEMBL209148 | N-(5-(5-(1-acetylpiperazine-4-carbo...)
Show SMILES COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)
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n/an/a 2.90E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Cdk2


Bioorg Med Chem Lett 16: 3706-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.060
BindingDB Entry DOI: 10.7270/Q20C4VBR
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50186460
PNG
(CHEMBL209148 | N-(5-(5-(1-acetylpiperazine-4-carbo...)
Show SMILES COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of IKK-beta


Bioorg Med Chem Lett 16: 3706-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.060
BindingDB Entry DOI: 10.7270/Q20C4VBR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50186460
PNG
(CHEMBL209148 | N-(5-(5-(1-acetylpiperazine-4-carbo...)
Show SMILES COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)
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n/an/a 4.10E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Btk


Bioorg Med Chem Lett 16: 3706-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.060
BindingDB Entry DOI: 10.7270/Q20C4VBR
More data for this
Ligand-Target Pair
Axin-1/Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50186460
PNG
(CHEMBL209148 | N-(5-(5-(1-acetylpiperazine-4-carbo...)
Show SMILES COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)
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n/an/a 3.60E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Bioorg Med Chem Lett 16: 3706-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.060
BindingDB Entry DOI: 10.7270/Q20C4VBR
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50186460
PNG
(CHEMBL209148 | N-(5-(5-(1-acetylpiperazine-4-carbo...)
Show SMILES COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Akt1


Bioorg Med Chem Lett 16: 3706-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.060
BindingDB Entry DOI: 10.7270/Q20C4VBR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM50186460
PNG
(CHEMBL209148 | N-(5-(5-(1-acetylpiperazine-4-carbo...)
Show SMILES COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Fyn


Bioorg Med Chem Lett 16: 3706-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.060
BindingDB Entry DOI: 10.7270/Q20C4VBR
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 3


(Homo sapiens (Human))
BDBM50186460
PNG
(CHEMBL209148 | N-(5-(5-(1-acetylpiperazine-4-carbo...)
Show SMILES COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ERK1


Bioorg Med Chem Lett 16: 3706-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.060
BindingDB Entry DOI: 10.7270/Q20C4VBR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50186460
PNG
(CHEMBL209148 | N-(5-(5-(1-acetylpiperazine-4-carbo...)
Show SMILES COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)
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n/an/a 19n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Itk


Bioorg Med Chem Lett 16: 3706-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.060
BindingDB Entry DOI: 10.7270/Q20C4VBR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50186460
PNG
(CHEMBL209148 | N-(5-(5-(1-acetylpiperazine-4-carbo...)
Show SMILES COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of LCK


Bioorg Med Chem Lett 16: 3706-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.060
BindingDB Entry DOI: 10.7270/Q20C4VBR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TXK


(Homo sapiens (Human))
BDBM50186460
PNG
(CHEMBL209148 | N-(5-(5-(1-acetylpiperazine-4-carbo...)
Show SMILES COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Txk


Bioorg Med Chem Lett 16: 3706-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.060
BindingDB Entry DOI: 10.7270/Q20C4VBR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TEC


(Homo sapiens (Human))
BDBM50186460
PNG
(CHEMBL209148 | N-(5-(5-(1-acetylpiperazine-4-carbo...)
Show SMILES COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)
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n/an/a 1.70E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tec


Bioorg Med Chem Lett 16: 3706-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.060
BindingDB Entry DOI: 10.7270/Q20C4VBR
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50186460
PNG
(CHEMBL209148 | N-(5-(5-(1-acetylpiperazine-4-carbo...)
Show SMILES COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 16: 3706-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.060
BindingDB Entry DOI: 10.7270/Q20C4VBR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM50186460
PNG
(CHEMBL209148 | N-(5-(5-(1-acetylpiperazine-4-carbo...)
Show SMILES COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ZAP70


Bioorg Med Chem Lett 16: 3706-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.060
BindingDB Entry DOI: 10.7270/Q20C4VBR
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50186460
PNG
(CHEMBL209148 | N-(5-(5-(1-acetylpiperazine-4-carbo...)
Show SMILES COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Insulin receptor


Bioorg Med Chem Lett 16: 3706-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.060
BindingDB Entry DOI: 10.7270/Q20C4VBR
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50186460
PNG
(CHEMBL209148 | N-(5-(5-(1-acetylpiperazine-4-carbo...)
Show SMILES COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)
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PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PKA


Bioorg Med Chem Lett 16: 3706-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.060
BindingDB Entry DOI: 10.7270/Q20C4VBR
More data for this
Ligand-Target Pair