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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50039277   
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
Mitogen-activated protein kinase 14


(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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0.100n/an/an/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


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)
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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0.400n/an/an/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of EGFR


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
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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1n/an/an/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of JAK3


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)
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50208517
PNG
(2-morpholin-4-yl-6-thianthren-1-yl-pyran-4-one | C...)
Show SMILES O=c1cc(oc(c1)-c1cccc2Sc3ccccc3Sc12)N1CCOCC1
Show InChI InChI=1S/C21H17NO3S2/c23-14-12-16(25-20(13-14)22-8-10-24-11-9-22)15-4-3-7-19-21(15)27-18-6-2-1-5-17(18)26-19/h1-7,12-13H,8-11H2
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2.20n/an/an/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of ATM


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
SRC


(Homo sapiens (human))
BDBM50129307
PNG
(2-(3-tert-Butyl-ureido)-benzothiazole-6-carboxylic...)
Show SMILES Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NC(C)(C)C)sc2c1
Show InChI InChI=1S/C20H21ClN4O2S/c1-11-6-5-7-13(21)16(11)23-17(26)12-8-9-14-15(10-12)28-19(22-14)24-18(27)25-20(2,3)4/h5-10H,1-4H3,(H,23,26)(H2,22,24,25,27)
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4n/an/an/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of LCK


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
Tyrosine-protein kinase SYK


(Homo sapiens (human))
BDBM50325991
PNG
(2-(7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-...)
Show SMILES COc1ccc(cc1OC)-c1cc2nccn2c(Nc2ncccc2C(N)=O)n1
Show InChI InChI=1S/C20H18N6O3/c1-28-15-6-5-12(10-16(15)29-2)14-11-17-22-8-9-26(17)20(24-14)25-19-13(18(21)27)4-3-7-23-19/h3-11H,1-2H3,(H2,21,27)(H,23,24,25)
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7.5n/an/an/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of SYK


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
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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14n/an/an/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl


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)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
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)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (human))
BDBM50323726
PNG
(2-((6-amino-9H-purin-9-yl)methyl)-5-methyl-3-o-tol...)
Show SMILES Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc23)nc2cccc(C)c2c1=O
Show InChI InChI=1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)
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20n/an/an/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of p110delta


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)
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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22n/an/an/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of B-Raf


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)
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
Serine/threonine-protein kinase AKT


(Homo sapiens (human))
BDBM15160
PNG
(1-[1-({4-[6-(2-methylpropyl)-5-oxo-3-phenyl-4,5-di...)
Show SMILES CC(C)Cc1nc(-c2ccc(CN3CCC(CC3)n3c4ccccc4[nH]c3=O)cc2)c([nH]c1=O)-c1ccccc1
Show InChI InChI=1S/C33H35N5O2/c1-22(2)20-28-32(39)36-31(24-8-4-3-5-9-24)30(34-28)25-14-12-23(13-15-25)21-37-18-16-26(17-19-37)38-29-11-7-6-10-27(29)35-33(38)40/h3-15,22,26H,16-21H2,1-2H3,(H,35,40)(H,36,39)
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325n/an/an/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Akt2


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
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (human))
BDBM15152
PNG
(1-(1-{[4-(6-methyl-5-oxo-3-phenyl-4,5-dihydropyraz...)
Show SMILES Cc1nc(-c2ccc(CN3CCC(CC3)n3c4ccccc4[nH]c3=O)cc2)c([nH]c1=O)-c1ccccc1
Show InChI InChI=1S/C30H29N5O2/c1-20-29(36)33-28(22-7-3-2-4-8-22)27(31-20)23-13-11-21(12-14-23)19-34-17-15-24(16-18-34)35-26-10-6-5-9-25(26)32-30(35)37/h2-14,24H,15-19H2,1H3,(H,32,37)(H,33,36)
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760n/an/an/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Akt1


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