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PubMed code 20361800

Compile data set for download or QSAR
Found 22 hits of Enzyme Inhibition Constant Data   
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
CDK2/CycE


(Homo sapiens (human))
BDBM50317169
PNG
((2'Z,3'E)-5-Nitro-5'-fluoro-indirubin-3'-oxime | C...)
Show SMILES [O-][N+](=O)c1ccc2[nH]c(=O)[c-](-c3[nH]c4ccc(F)cc4c3N=[OH+])c2c1
Show InChI InChI=1S/C16H8FN4O4/c17-7-1-3-12-10(5-7)14(20-23)15(18-12)13-9-6-8(21(24)25)2-4-11(9)19-16(13)22/h1-6,18H,(H,19,22)/q-1/p+1
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n/an/a 1.70n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E


J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM50317171
PNG
((2'Z,3'E)-5-Fluoro-5'-fluoro-indirubin-3'-oxime | ...)
Show SMILES Fc1ccc2NC(=O)C(c2c1)c1[nH]c2ccc(F)cc2c1N=O
Show InChI InChI=1S/C16H9F2N3O2/c17-7-1-3-11-9(5-7)13(16(22)20-11)15-14(21-23)10-6-8(18)2-4-12(10)19-15/h1-6,13,19H,(H,20,22)
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n/an/a 1.80n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E


J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM50317161
PNG
((2'Z,3'E)-5-Nitro-5'-hydroxy-indirubin-3'-oxime | ...)
Show SMILES Oc1ccc2[nH]c(c(N=[OH+])c2c1)-[c-]1c2cc(ccc2[nH]c1=O)[N+]([O-])=O
Show InChI InChI=1S/C16H9N4O5/c21-8-2-4-12-10(6-8)14(19-23)15(17-12)13-9-5-7(20(24)25)1-3-11(9)18-16(13)22/h1-6,17,21H,(H,18,22)/q-1/p+1
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n/an/a 1.90n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E


J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM50317163
PNG
((2'Z,3'E)-5-Fluoro-5'-hydroxy-indirubin-3'-oxime |...)
Show SMILES Oc1ccc2[nH]c(C3C(=O)Nc4ccc(F)cc34)c(N=O)c2c1
Show InChI InChI=1S/C16H10FN3O3/c17-7-1-3-11-9(5-7)13(16(22)19-11)15-14(20-23)10-6-8(21)2-4-12(10)18-15/h1-6,13,18,21H,(H,19,22)
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n/an/a 2.30n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E


J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM50317162
PNG
((2'Z,3'E)-5-Chloro-5'-hydroxy-indirubin-3'-oxime |...)
Show SMILES Oc1ccc2[nH]c(C3C(=O)Nc4ccc(Cl)cc34)c(N=O)c2c1
Show InChI InChI=1S/C16H10ClN3O3/c17-7-1-3-11-9(5-7)13(16(22)19-11)15-14(20-23)10-6-8(21)2-4-12(10)18-15/h1-6,13,18,21H,(H,19,22)
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n/an/a 5.30n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E


J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM50317177
PNG
(5-nitroindirubin-3'-oxime | CHEMBL369303)
Show SMILES Oc1[nH]c2ccc(cc2c1-c1[nH]c2ccccc2c1N=O)[N+]([O-])=O
Show InChI InChI=1S/C16H9N4O4/c21-16-13(10-7-8(20(23)24)5-6-12(10)18-16)15-14(19-22)9-3-1-2-4-11(9)17-15/h1-7,17H,(H,18,21)/q-1/p+1
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n/an/a 7.40n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E


J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM50317170
PNG
((2'Z,3'E)-5-Chloro-5'-fluoro-indirubin-3'-oxime | ...)
Show SMILES Fc1ccc2[nH]c(C3C(=O)Nc4ccc(Cl)cc34)c(N=O)c2c1
Show InChI InChI=1S/C16H9ClFN3O2/c17-7-1-3-11-9(5-7)13(16(22)20-11)15-14(21-23)10-6-8(18)2-4-12(10)19-15/h1-6,13,19H,(H,20,22)
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n/an/a 8n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E


J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM50317164
PNG
((2'Z,3'E)-5-Trifluoromethoxy-5'-hydroxy-indirubin-...)
Show SMILES Oc1ccc2[nH]c(C3C(=O)Nc4ccc(OC(F)(F)F)cc34)c(N=O)c2c1
Show InChI InChI=1S/C17H10F3N3O4/c18-17(19,20)27-8-2-4-11-9(6-8)13(16(25)22-11)15-14(23-26)10-5-7(24)1-3-12(10)21-15/h1-6,13,21,24H,(H,22,25)
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n/an/a 8.30n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E


J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM50317173
PNG
((2'Z,3'E)-5-Nitro-5'-methyl-indirubin-3'-oxime | C...)
Show SMILES Cc1ccc2[nH]c(c(N=[OH+])c2c1)-[c-]1c2cc(ccc2[nH]c1=O)[N+]([O-])=O
Show InChI InChI=1S/C17H11N4O4/c1-8-2-4-13-11(6-8)15(20-23)16(18-13)14-10-7-9(21(24)25)3-5-12(10)19-17(14)22/h2-7,18H,1H3,(H,19,22)/q-1/p+1
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n/an/a 8.70n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E


J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM50317167
PNG
((2'Z,3'E)-5-Fluoro-5'-chloro-indirubin-3'-oxime | ...)
Show SMILES Fc1ccc2NC(=O)C(c2c1)c1[nH]c2ccc(Cl)cc2c1N=O
Show InChI InChI=1S/C16H9ClFN3O2/c17-7-1-3-12-10(5-7)14(21-23)15(19-12)13-9-6-8(18)2-4-11(9)20-16(13)22/h1-6,13,19H,(H,20,22)
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n/an/a 10n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E


J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM50317166
PNG
((2'Z,3'E)-5-Chloro-5'-chloro-indirubin-3'-oxime | ...)
Show SMILES Clc1ccc2NC(=O)C(c2c1)c1[nH]c2ccc(Cl)cc2c1N=O
Show InChI InChI=1S/C16H9Cl2N3O2/c17-7-1-3-11-9(5-7)13(16(22)20-11)15-14(21-23)10-6-8(18)2-4-12(10)19-15/h1-6,13,19H,(H,20,22)
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n/an/a 11n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E


J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50317161
PNG
((2'Z,3'E)-5-Nitro-5'-hydroxy-indirubin-3'-oxime | ...)
Show SMILES Oc1ccc2[nH]c(c(N=[OH+])c2c1)-[c-]1c2cc(ccc2[nH]c1=O)[N+]([O-])=O
Show InChI InChI=1S/C16H9N4O5/c21-8-2-4-12-10(6-8)14(19-23)15(17-12)13-9-5-7(20(24)25)1-3-11(9)18-16(13)22/h1-6,17,21H,(H,18,22)/q-1/p+1
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n/an/a 13n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B after 40 mins by liquid scintillation counting


J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM50317165
PNG
((2'Z,3'E)-5-Nitro-5'-chloro-indirubin-3'-oxime | C...)
Show SMILES [O-][N+](=O)c1ccc2[nH]c(=O)[c-](-c3[nH]c4ccc(Cl)cc4c3N=[OH+])c2c1
Show InChI InChI=1S/C16H8ClN4O4/c17-7-1-3-12-10(5-7)14(20-23)15(18-12)13-9-6-8(21(24)25)2-4-11(9)19-16(13)22/h1-6,18H,(H,19,22)/q-1/p+1
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n/an/a 24n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E


J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM50317172
PNG
((2'Z,3'E)-5-Trifluoromethoxy-5'-fluoro-indirubin-3...)
Show SMILES Fc1ccc2[nH]c(C3C(=O)Nc4ccc(OC(F)(F)F)cc34)c(N=O)c2c1
Show InChI InChI=1S/C17H9F4N3O3/c18-7-1-3-12-10(5-7)14(24-26)15(22-12)13-9-6-8(27-17(19,20)21)2-4-11(9)23-16(13)25/h1-6,13,22H,(H,23,25)
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n/an/a 60n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E


J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM50317168
PNG
((2'Z,3'E)-5-Trifluoromethoxy-5'-chloro-indirubin-3...)
Show SMILES FC(F)(F)Oc1ccc2NC(=O)C(c2c1)c1[nH]c2ccc(Cl)cc2c1N=O
Show InChI InChI=1S/C17H9ClF3N3O3/c18-7-1-3-12-10(5-7)14(24-26)15(22-12)13-9-6-8(27-17(19,20)21)2-4-11(9)23-16(13)25/h1-6,13,22H,(H,23,25)
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n/an/a 76n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E


J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50317165
PNG
((2'Z,3'E)-5-Nitro-5'-chloro-indirubin-3'-oxime | C...)
Show SMILES [O-][N+](=O)c1ccc2[nH]c(=O)[c-](-c3[nH]c4ccc(Cl)cc4c3N=[OH+])c2c1
Show InChI InChI=1S/C16H8ClN4O4/c17-7-1-3-12-10(5-7)14(20-23)15(18-12)13-9-6-8(21(24)25)2-4-11(9)19-16(13)22/h1-6,18H,(H,19,22)/q-1/p+1
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n/an/a 195n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B after 40 mins by liquid scintillation counting


J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50317161
PNG
((2'Z,3'E)-5-Nitro-5'-hydroxy-indirubin-3'-oxime | ...)
Show SMILES Oc1ccc2[nH]c(c(N=[OH+])c2c1)-[c-]1c2cc(ccc2[nH]c1=O)[N+]([O-])=O
Show InChI InChI=1S/C16H9N4O5/c21-8-2-4-12-10(6-8)14(19-23)15(17-12)13-9-5-7(20(24)25)1-3-11(9)18-16(13)22/h1-6,17,21H,(H,18,22)/q-1/p+1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant auroraA preincubated for 15 mins by HTRF assay


J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM50317174
PNG
((2'Z,3'E)-5-Nitro-5'-methoxy-indirubin-3'-oxime | ...)
Show SMILES COc1ccc2[nH]c(c(N=[OH+])c2c1)-[c-]1c2cc(ccc2[nH]c1=O)[N+]([O-])=O
Show InChI InChI=1S/C17H11N4O5/c1-26-9-3-5-13-11(7-9)15(20-23)16(18-13)14-10-6-8(21(24)25)2-4-12(10)19-17(14)22/h2-7,18H,1H3,(H,19,22)/q-1/p+1
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n/an/a 2.95E+3n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E


J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo Sapiens)
BDBM50317161
PNG
((2'Z,3'E)-5-Nitro-5'-hydroxy-indirubin-3'-oxime | ...)
Show SMILES Oc1ccc2[nH]c(c(N=[OH+])c2c1)-[c-]1c2cc(ccc2[nH]c1=O)[N+]([O-])=O
Show InChI InChI=1S/C16H9N4O5/c21-8-2-4-12-10(6-8)14(19-23)15(17-12)13-9-5-7(20(24)25)1-3-11(9)18-16(13)22/h1-6,17,21H,(H,18,22)/q-1/p+1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant TrKa preincubated for 15 mins by HTRF assay


J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM50317175
PNG
((2'Z,3'E)-5-Fluoro-5'-methoxy-indirubin-3'-oxime |...)
Show SMILES COc1ccc2[nH]c(C3C(=O)Nc4ccc(F)cc34)c(N=O)c2c1
Show InChI InChI=1S/C17H12FN3O3/c1-24-9-3-5-13-11(7-9)15(21-23)16(19-13)14-10-6-8(18)2-4-12(10)20-17(14)22/h2-7,14,19H,1H3,(H,20,22)
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n/an/a 4.12E+3n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E


J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM50317176
PNG
((2'Z,3'E)-5-Trifluoromethoxy-5'-methoxy-indirubin-...)
Show SMILES COc1ccc2[nH]c(C3C(=O)Nc4ccc(OC(F)(F)F)cc34)c(N=O)c2c1
Show InChI InChI=1S/C18H12F3N3O4/c1-27-8-2-4-13-11(6-8)15(24-26)16(22-13)14-10-7-9(28-18(19,20)21)3-5-12(10)23-17(14)25/h2-7,14,22H,1H3,(H,23,25)
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Article
PubMed
n/an/a 8.62E+3n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E


J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50317161
PNG
((2'Z,3'E)-5-Nitro-5'-hydroxy-indirubin-3'-oxime | ...)
Show SMILES Oc1ccc2[nH]c(c(N=[OH+])c2c1)-[c-]1c2cc(ccc2[nH]c1=O)[N+]([O-])=O
Show InChI InChI=1S/C16H9N4O5/c21-8-2-4-12-10(6-8)14(19-23)15(17-12)13-9-5-7(20(24)25)1-3-11(9)18-16(13)22/h1-6,17,21H,(H,18,22)/q-1/p+1
PDB

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Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant IKK-beta preincubated for 15 mins by HTRF assay


J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%