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Compile Data Set for Download or QSAR

Found 17 hits with Last Name = 'avila' 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
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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n/an/a 27n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human CHK2 kinase expressed in insect Sf21 cells using phospho-CREBtide as substrate at 30 uM


Eur J Med Chem 46: 1245-53 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.045
BindingDB Entry DOI: 10.7270/Q27M08ZV
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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n/an/a 39n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK-alpha expressed in insect Sf21 cells using phospho-Ulight-IkappaB-alpha as substrate at 30 uM


Eur J Med Chem 46: 1245-53 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.045
BindingDB Entry DOI: 10.7270/Q27M08ZV
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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n/an/a 490n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK-beta expressed in insect Sf21 cells using phospho-Ulight-IkappaB-alpha as substrate at 30 uM


Eur J Med Chem 46: 1245-53 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.045
BindingDB Entry DOI: 10.7270/Q27M08ZV
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50184279
PNG
(1-benzyl-3-(4-morpholinophenylamino)pyrrolidine-2,...)
Show SMILES O=C1CC(Nc2ccc(cc2)N2CCOCC2)C(=O)N1Cc1ccccc1
Show InChI InChI=1S/C21H23N3O3/c25-20-14-19(21(26)24(20)15-16-4-2-1-3-5-16)22-17-6-8-18(9-7-17)23-10-12-27-13-11-23/h1-9,19,22H,10-15H2
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n/an/a 1.90E+3n/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 by recombinant ATPase assay


Bioorg Med Chem Lett 16: 3005-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.063
BindingDB Entry DOI: 10.7270/Q2W37VXT
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM32184
PNG
(CHEMBL209511 | N-(4-chloranyl-2-oxidanyl-phenyl)be...)
Show SMILES Oc1cc(Cl)ccc1NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C12H10ClNO3S/c13-9-6-7-11(12(15)8-9)14-18(16,17)10-4-2-1-3-5-10/h1-8,14-15H
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n/an/a 2.00E+3n/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 by recombinant ATPase assay


Bioorg Med Chem Lett 16: 3005-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.063
BindingDB Entry DOI: 10.7270/Q2W37VXT
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM55151
PNG
(1-(3,4-Dihydroxy-phenyl)-2-(4-hydroxy-6-methyl-pyr...)
Show SMILES Cc1cc(=O)[nH]c(SCC(=O)c2ccc(O)c(O)c2)n1
Show InChI InChI=1S/C13H12N2O4S/c1-7-4-12(19)15-13(14-7)20-6-11(18)8-2-3-9(16)10(17)5-8/h2-5,16-17H,6H2,1H3,(H,14,15,19)
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n/an/a 2.30E+3n/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 by recombinant ATPase assay


Bioorg Med Chem Lett 16: 3005-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.063
BindingDB Entry DOI: 10.7270/Q2W37VXT
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50184280
PNG
(CHEMBL385134 | N-(4-hydroxy-3-methylphenyl)-3-meth...)
Show SMILES COc1cccc(c1)C(=O)Nc1ccc(O)c(C)c1
Show InChI InChI=1S/C15H15NO3/c1-10-8-12(6-7-14(10)17)16-15(18)11-4-3-5-13(9-11)19-2/h3-9,17H,1-2H3,(H,16,18)
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n/an/a 2.50E+3n/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 by recombinant ATPase assay


Bioorg Med Chem Lett 16: 3005-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.063
BindingDB Entry DOI: 10.7270/Q2W37VXT
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50184276
PNG
(3-(1-hydroxy-3,3-dimethyl-3,4,10,11-tetrahydro-2H-...)
Show SMILES CC1(C)CC(=O)C2C(Nc3ccccc3N=C2C1)c1cccc(O)c1O
Show InChI InChI=1S/C21H22N2O3/c1-21(2)10-15-18(17(25)11-21)19(12-6-5-9-16(24)20(12)26)23-14-8-4-3-7-13(14)22-15/h3-9,18-19,23-24,26H,10-11H2,1-2H3
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n/an/a 2.70E+3n/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 by recombinant ATPase assay


Bioorg Med Chem Lett 16: 3005-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.063
BindingDB Entry DOI: 10.7270/Q2W37VXT
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50184282
PNG
(4-methoxy-2-(3-(thiophen-2-yl)-1H-pyrazol-4-yl)phe...)
Show SMILES COc1ccc(O)c(c1)-c1c[nH]nc1-c1cccs1
Show InChI InChI=1S/C14H12N2O2S/c1-18-9-4-5-12(17)10(7-9)11-8-15-16-14(11)13-3-2-6-19-13/h2-8,17H,1H3,(H,15,16)
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n/an/a 3.00E+3n/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 by recombinant ATPase assay


Bioorg Med Chem Lett 16: 3005-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.063
BindingDB Entry DOI: 10.7270/Q2W37VXT
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50184281
PNG
(3-(4-fluorophenoxy)-7,8-dihydroxy-4H-chromen-4-one...)
Show SMILES Oc1ccc2c(occ(Oc3ccc(F)cc3)c2=O)c1O
Show InChI InChI=1S/C15H9FO5/c16-8-1-3-9(4-2-8)21-12-7-20-15-10(13(12)18)5-6-11(17)14(15)19/h1-7,17,19H
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n/an/a 3.20E+3n/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 by recombinant ATPase assay


Bioorg Med Chem Lett 16: 3005-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.063
BindingDB Entry DOI: 10.7270/Q2W37VXT
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50184283
PNG
(1-(3-chlorophenyl)pyrazolidine-3,5-dione | CHEMBL2...)
Show SMILES Oc1cc(=O)[nH]n1-c1cccc(Cl)c1
Show InChI InChI=1S/C9H7ClN2O2/c10-6-2-1-3-7(4-6)12-9(14)5-8(13)11-12/h1-5,14H,(H,11,13)
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n/an/a 4.10E+3n/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 by recombinant ATPase assay


Bioorg Med Chem Lett 16: 3005-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.063
BindingDB Entry DOI: 10.7270/Q2W37VXT
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM32185
PNG
(6-[5-(3-methoxy-4-oxidanyl-phenyl)pyrazolidin-3-yl...)
Show SMILES COc1cc(ccc1O)C1CC(N=N1)c1ccccc1O
Show InChI InChI=1S/C16H16N2O3/c1-21-16-8-10(6-7-15(16)20)12-9-13(18-17-12)11-4-2-3-5-14(11)19/h2-8,12-13,19-20H,9H2,1H3
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n/an/a 5.40E+3n/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 by recombinant ATPase assay


Bioorg Med Chem Lett 16: 3005-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.063
BindingDB Entry DOI: 10.7270/Q2W37VXT
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50184278
PNG
(CHEMBL380370 | N-(4-(2-amino-4-methylthiazol-5-yl)...)
Show SMILES Cc1nc(N)sc1-c1csc(Nc2ccccn2)n1
Show InChI InChI=1S/C12H11N5S2/c1-7-10(19-11(13)15-7)8-6-18-12(16-8)17-9-4-2-3-5-14-9/h2-6H,1H3,(H2,13,15)(H,14,16,17)
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n/an/a 7.00E+3n/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 by recombinant ATPase assay


Bioorg Med Chem Lett 16: 3005-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.063
BindingDB Entry DOI: 10.7270/Q2W37VXT
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM32185
PNG
(6-[5-(3-methoxy-4-oxidanyl-phenyl)pyrazolidin-3-yl...)
Show SMILES COc1cc(ccc1O)C1CC(N=N1)c1ccccc1O
Show InChI InChI=1S/C16H16N2O3/c1-21-16-8-10(6-7-15(16)20)12-9-13(18-17-12)11-4-2-3-5-14(11)19/h2-8,12-13,19-20H,9H2,1H3
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n/an/a 1.80E+4n/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Her2 in SKBr3 cells by ELISA


Bioorg Med Chem Lett 16: 3005-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.063
BindingDB Entry DOI: 10.7270/Q2W37VXT
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50340790
PNG
((E)-N-(4-nitrobenzylidene)-2-naphthohydrazide | CH...)
Show SMILES [O-][N+](=O)c1ccc(\C=N\NC(=O)c2ccc3ccccc3c2)cc1
Show InChI InChI=1S/C18H13N3O3/c22-18(16-8-7-14-3-1-2-4-15(14)11-16)20-19-12-13-5-9-17(10-6-13)21(23)24/h1-12H,(H,20,22)/b19-12+
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n/an/a 2.00E+4n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK-beta expressed in insect Sf21 cells using phospho-Ulight-IkappaB-alpha as substrate


Eur J Med Chem 46: 1245-53 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.045
BindingDB Entry DOI: 10.7270/Q27M08ZV
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM32184
PNG
(CHEMBL209511 | N-(4-chloranyl-2-oxidanyl-phenyl)be...)
Show SMILES Oc1cc(Cl)ccc1NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C12H10ClNO3S/c13-9-6-7-11(12(15)8-9)14-18(16,17)10-4-2-1-3-5-10/h1-8,14-15H
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n/an/a 3.10E+4n/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Her2 in SKBr3 cells by ELISA


Bioorg Med Chem Lett 16: 3005-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.063
BindingDB Entry DOI: 10.7270/Q2W37VXT
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50184276
PNG
(3-(1-hydroxy-3,3-dimethyl-3,4,10,11-tetrahydro-2H-...)
Show SMILES CC1(C)CC(=O)C2C(Nc3ccccc3N=C2C1)c1cccc(O)c1O
Show InChI InChI=1S/C21H22N2O3/c1-21(2)10-15-18(17(25)11-21)19(12-6-5-9-16(24)20(12)26)23-14-8-4-3-7-13(14)22-15/h3-9,18-19,23-24,26H,10-11H2,1-2H3
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n/an/a 6.10E+4n/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Her2 in SKBr3 cells by ELISA


Bioorg Med Chem Lett 16: 3005-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.063
BindingDB Entry DOI: 10.7270/Q2W37VXT
More data for this
Ligand-Target Pair