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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 255.3
BDBM25919
Purchase
Wt: 283.2
BDBM50184691
Wt: 282.2
BDBM50184701
Purchase
Wt: 262.2
BDBM50184703
Purchase
Wt: 282.3
BDBM50355465
Wt: 281.3
BDBM50373439
Wt: 265.3
BDBM50377152
Wt: 267.3
BDBM50377155
Wt: 279.3
BDBM50377151
Wt: 284.3
BDBM50040801
Wt: 277.3
BDBM50040800
Wt: 285.2
BDBM50095462
Wt: 282.2
BDBM206240
Wt: 285.2
BDBM206246
Wt: 268.2
BDBM206258
Displayed 1 to 15 (of 2864 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 472 hits in this display   
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
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50355465
PNG
(CHEMBL1835741)
Show SMILES COc1ccccc1Nc1nc(N)n(n1)-c1ccccn1
Show InChI InChI=1S/C14H14N6O/c1-21-11-7-3-2-6-10(11)17-14-18-13(15)20(19-14)12-8-4-5-9-16-12/h2-9H,1H3,(H3,15,17,18,19)
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12n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [33P]ATP from human recombinant c-KIT domain after 20 mins by scintillation counting


J Med Chem 54: 7184-92 (2011)


Article DOI: 10.1021/jm200712h
BindingDB Entry DOI: 10.7270/Q2DZ08QQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50355465
PNG
(CHEMBL1835741)
Show SMILES COc1ccccc1Nc1nc(N)n(n1)-c1ccccn1
Show InChI InChI=1S/C14H14N6O/c1-21-11-7-3-2-6-10(11)17-14-18-13(15)20(19-14)12-8-4-5-9-16-12/h2-9H,1H3,(H3,15,17,18,19)
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15n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting


J Med Chem 54: 7184-92 (2011)


Article DOI: 10.1021/jm200712h
BindingDB Entry DOI: 10.7270/Q2DZ08QQ
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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300n/an/an/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of IKK2


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
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50355465
PNG
(CHEMBL1835741)
Show SMILES COc1ccccc1Nc1nc(N)n(n1)-c1ccccn1
Show InChI InChI=1S/C14H14N6O/c1-21-11-7-3-2-6-10(11)17-14-18-13(15)20(19-14)12-8-4-5-9-16-12/h2-9H,1H3,(H3,15,17,18,19)
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420n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 by spectrophotometry


J Med Chem 54: 7184-92 (2011)


Article DOI: 10.1021/jm200712h
BindingDB Entry DOI: 10.7270/Q2DZ08QQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50355465
PNG
(CHEMBL1835741)
Show SMILES COc1ccccc1Nc1nc(N)n(n1)-c1ccccn1
Show InChI InChI=1S/C14H14N6O/c1-21-11-7-3-2-6-10(11)17-14-18-13(15)20(19-14)12-8-4-5-9-16-12/h2-9H,1H3,(H3,15,17,18,19)
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>4.00E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 by spectrophotometry


J Med Chem 54: 7184-92 (2011)


Article DOI: 10.1021/jm200712h
BindingDB Entry DOI: 10.7270/Q2DZ08QQ
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50355465
PNG
(CHEMBL1835741)
Show SMILES COc1ccccc1Nc1nc(N)n(n1)-c1ccccn1
Show InChI InChI=1S/C14H14N6O/c1-21-11-7-3-2-6-10(11)17-14-18-13(15)20(19-14)12-8-4-5-9-16-12/h2-9H,1H3,(H3,15,17,18,19)
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>7.00E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora A by spectrophotometry


J Med Chem 54: 7184-92 (2011)


Article DOI: 10.1021/jm200712h
BindingDB Entry DOI: 10.7270/Q2DZ08QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50377152
PNG
(CHEMBL437208)
Show SMILES C1NCC1Nc1cccc(n1)-c1cnc2ccccn12
Show InChI InChI=1S/C15H15N5/c1-2-7-20-13(10-17-15(20)6-1)12-4-3-5-14(19-12)18-11-8-16-9-11/h1-7,10-11,16H,8-9H2,(H,18,19)
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n/an/a 39n/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Inhibition of IRAK4


Bioorg Med Chem Lett 18: 3656-60 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.042
BindingDB Entry DOI: 10.7270/Q2JH3N2N
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040800
PNG
(CHEMBL3353185)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)Nc1ncnc2[nH]cc(F)c12
Show InChI InChI=1S/C14H20FN5/c1-20(2)10-5-3-9(4-6-10)19-14-12-11(15)7-16-13(12)17-8-18-14/h7-10H,3-6H2,1-2H3,(H2,16,17,18,19)/t9-,10-
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n/an/a 100n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human IRAK4 (1 to 460 amino acids) assessed as reduction in phosphorylated substrates by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040801
PNG
(CHEMBL3353184)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)Nc1ncnc2[nH]cc(C#N)c12
Show InChI InChI=1S/C15H20N6/c1-21(2)12-5-3-11(4-6-12)20-15-13-10(7-16)8-17-14(13)18-9-19-15/h8-9,11-12H,3-6H2,1-2H3,(H2,17,18,19,20)/t11-,12-
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n/an/a 100n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human IRAK4 (1 to 460 amino acids) assessed as reduction in phosphorylated substrates by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50095462
PNG
(CHEMBL3590435)
Show SMILES Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)C(N)=O
Show InChI InChI=1S/C12H11N7O2/c1-18-6-8(9(17-18)10(13)20)16-12(21)7-5-15-19-4-2-3-14-11(7)19/h2-6H,1H3,(H2,13,20)(H,16,21)
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n/an/a 110n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader


ACS Med Chem Lett 6: 683-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00107
BindingDB Entry DOI: 10.7270/Q2QF8VNH
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/a 150n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using TMB as substrate after 30 mins by spectrophotometry


Eur J Med Chem 46: 3942-52 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.066
BindingDB Entry DOI: 10.7270/Q2XG9RJH
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/a 200n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of IKK2


Bioorg Med Chem Lett 21: 383-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.133
BindingDB Entry DOI: 10.7270/Q2ZK5GZD
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/a 240n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using TMB as substrate after 30 mins by spectrophotometry


Eur J Med Chem 46: 3942-52 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.066
BindingDB Entry DOI: 10.7270/Q2XG9RJH
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/a 300n/an/an/an/a8.030



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 1233-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.017
BindingDB Entry DOI: 10.7270/Q2V40SJF
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/a 300n/an/an/an/an/an/a



Inha University

Curated by ChEMBL


Assay Description
Inhibition of IKK-beta by tome resolved fluorescence assay


Bioorg Med Chem Lett 20: 1075-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.033
BindingDB Entry DOI: 10.7270/Q2P84CVV
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50377151
PNG
(CHEMBL402344)
Show SMILES C1CC(CN1)Nc1cccc(n1)-c1cnc2ccccn12
Show InChI InChI=1S/C16H17N5/c1-2-9-21-14(11-18-16(21)6-1)13-4-3-5-15(20-13)19-12-7-8-17-10-12/h1-6,9,11-12,17H,7-8,10H2,(H,19,20)
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n/an/a 545n/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Inhibition of IRAK4


Bioorg Med Chem Lett 18: 3656-60 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.042
BindingDB Entry DOI: 10.7270/Q2JH3N2N
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/a 644n/an/an/an/an/an/a



Lebanese University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST tagged IKK2 expressed in baculovirus using Ser/Thr05 peptide as substrate after 60 mins by Z-LYTE assay


Eur J Med Chem 115: 268-74 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.006
BindingDB Entry DOI: 10.7270/Q2PC3480
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50377155
PNG
(CHEMBL256513)
Show SMILES NCCCNc1cccc(n1)-c1cnc2ccccn12
Show InChI InChI=1S/C15H17N5/c16-8-4-9-17-14-6-3-5-12(19-14)13-11-18-15-7-1-2-10-20(13)15/h1-3,5-7,10-11H,4,8-9,16H2,(H,17,19)
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n/an/a 1.30E+3n/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Inhibition of IRAK4


Bioorg Med Chem Lett 18: 3656-60 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.042
BindingDB Entry DOI: 10.7270/Q2JH3N2N
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/a 2.60E+3n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of IKK-beta in the presence of 5uM ATP


Biochem J 408: 297-315 (2007)


Article DOI: 10.1042/BJ20070797
BindingDB Entry DOI: 10.7270/Q27082B4
More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/a 3.10E+3n/an/an/an/a7.5n/a



University of Washington



Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)


Article DOI: 10.1021/acschembio.5b00940
BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM206240
PNG
(US9255110, 153)
Show SMILES COc1ccc(C)cc1NC(=O)c1cnn2cccnc12
Show InChI InChI=1S/C15H14N4O2/c1-10-4-5-13(21-2)12(8-10)18-15(20)11-9-17-19-7-3-6-16-14(11)19/h3-9H,1-2H3,(H,18,20)
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n/an/a 3.77E+3n/an/an/an/an/an/a



ROCHE PALO ALTO LLC; HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
Purified recombinant IRAK-4 protein was incubated with 250 uM synthetic peptide(KKARFSRFAGSSPSQSSMVAR) in 30 ul of kinase buffer including (20 mM MOP...


US Patent US9255110 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9PZ2
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50184701
PNG
(CHEMBL210658 | N-(1H-benzo[d]imidazol-2-yl)-3-nitr...)
Show SMILES [O-][N+](=O)c1cccc(c1)C(=O)Nc1nc2ccccc2[nH]1
Show InChI InChI=1S/C14H10N4O3/c19-13(9-4-3-5-10(8-9)18(20)21)17-14-15-11-6-1-2-7-12(11)16-14/h1-8H,(H2,15,16,17,19)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of IRAK4


Bioorg Med Chem Lett 16: 2842-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.020
BindingDB Entry DOI: 10.7270/Q2JM297D
More data for this
Ligand-Target Pair
I-kappa-B Kinase 1 (IKK-alpha)


(Homo sapiens)
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/a 4.00E+3n/an/an/an/a8.030



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 1233-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.017
BindingDB Entry DOI: 10.7270/Q2V40SJF
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM206246
PNG
(US9255110, 159)
Show SMILES COc1ccc(F)cc1NC(=O)c1cnn2ccccc12
Show InChI InChI=1S/C15H12FN3O2/c1-21-14-6-5-10(16)8-12(14)18-15(20)11-9-17-19-7-3-2-4-13(11)19/h2-9H,1H3,(H,18,20)
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n/an/a 4.30E+3n/an/an/an/an/an/a



ROCHE PALO ALTO LLC; HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
Purified recombinant IRAK-4 protein was incubated with 250 uM synthetic peptide(KKARFSRFAGSSPSQSSMVAR) in 30 ul of kinase buffer including (20 mM MOP...


US Patent US9255110 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9PZ2
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens)
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of IKK1


Bioorg Med Chem Lett 21: 383-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.133
BindingDB Entry DOI: 10.7270/Q2ZK5GZD
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50373439
PNG
(CHEMBL260339)
Show SMILES O=C(Nc1ccccc1)c1csc(n1)-c1cccnc1
Show InChI InChI=1S/C15H11N3OS/c19-14(17-12-6-2-1-3-7-12)13-10-20-15(18-13)11-5-4-8-16-9-11/h1-10H,(H,17,19)
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n/an/a 7.20E+3n/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Inhibition of IRAK4


Bioorg Med Chem Lett 18: 3211-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.058
BindingDB Entry DOI: 10.7270/Q28C9X3T
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM206258
PNG
(US9255110, 171)
Show SMILES COc1ccccc1NC(=O)c1cnn2cccnc12
Show InChI InChI=1S/C14H12N4O2/c1-20-12-6-3-2-5-11(12)17-14(19)10-9-16-18-8-4-7-15-13(10)18/h2-9H,1H3,(H,17,19)
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n/an/a 7.34E+3n/an/an/an/an/an/a



ROCHE PALO ALTO LLC; HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
Purified recombinant IRAK-4 protein was incubated with 250 uM synthetic peptide(KKARFSRFAGSSPSQSSMVAR) in 30 ul of kinase buffer including (20 mM MOP...


US Patent US9255110 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9PZ2
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50184703
PNG
(CHEMBL426133 | N-(1H-benzo[d]imidazol-2-yl)-3-cyan...)
Show SMILES O=C(Nc1nc2ccccc2[nH]1)c1cccc(c1)C#N
Show InChI InChI=1S/C15H10N4O/c16-9-10-4-3-5-11(8-10)14(20)19-15-17-12-6-1-2-7-13(12)18-15/h1-8H,(H2,17,18,19,20)
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n/an/a 1.36E+4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of IRAK4


Bioorg Med Chem Lett 16: 2842-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.020
BindingDB Entry DOI: 10.7270/Q2JM297D
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Mus musculus)
BDBM50184701
PNG
(CHEMBL210658 | N-(1H-benzo[d]imidazol-2-yl)-3-nitr...)
Show SMILES [O-][N+](=O)c1cccc(c1)C(=O)Nc1nc2ccccc2[nH]1
Show InChI InChI=1S/C14H10N4O3/c19-13(9-4-3-5-10(8-9)18(20)21)17-14-15-11-6-1-2-7-12(11)16-14/h1-8H,(H2,15,16,17,19)
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n/an/a 2.90E+4n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Positive allosteric modulator activity at mGluR5 in mouse BV2 cells assessed as inhibition of nitric oxide production pre-treated 1 hr before lipopol...


Bioorg Med Chem 23: 2211-20 (2015)


Article DOI: 10.1016/j.bmc.2015.02.054
BindingDB Entry DOI: 10.7270/Q2D2209T
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50184691
PNG
(CHEMBL380009 | N-(3H-imidazo[4,5-c]pyridin-2-yl)-3...)
Show SMILES [O-][N+](=O)c1cccc(c1)C(=O)Nc1nc2ccncc2[nH]1
Show InChI InChI=1S/C13H9N5O3/c19-12(8-2-1-3-9(6-8)18(20)21)17-13-15-10-4-5-14-7-11(10)16-13/h1-7H,(H2,15,16,17,19)
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n/an/a 3.00E+4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of IRAK4


Bioorg Med Chem Lett 16: 2842-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.020
BindingDB Entry DOI: 10.7270/Q2JM297D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for JAK1(JH2domain-pseudokinase) kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 3


(Homo sapiens)
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for IRAK3 kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for PIK3CA(M1043I) kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for RET kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TYK2(JH1domain-catalytic) kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1-phosphorylated kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for LRRK2(G2019S) kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/an/a 5.70E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for KIT(V559D) kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Misshapen-like kinase 1


(Homo sapiens)
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for MINK kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1-nonphosphorylated kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1(T315I)-nonphosphorylated kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Ephrin type-A receptor 1 (EPHA1)


(Homo sapiens (Human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for EPHA1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for FLT3(N841I) kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for PIK3CA(E542K) kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for PIK3CA(I800L) kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1(Q252H)-phosphorylated kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for RET(V804L) kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
SM myosin light chain kinase (smMLCK)


(Homo sapiens)
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for MYLK kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for PIK3CA(E545A) kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for KIT kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
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