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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 247.2
BDBM5485
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Wt: 269.2
BDBM8436
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Wt: 255.3
BDBM25919
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Wt: 203.2
BDBM37924
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Wt: 219.2
BDBM39301
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Wt: 288.3
BDBM50679
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Wt: 274.3
BDBM50243715
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Wt: 226.2
BDBM50339006
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Wt: 290.3
BDBM50342272
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Wt: 289.2
BDBM50342273
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Wt: 286.2
BDBM50334272
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Wt: 181.2
BDBM50334271
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Wt: 222.2
BDBM50431294
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Wt: 280.3
BDBM50431301
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Wt: 284.3
BDBM50023726
Displayed 1 to 15 (of 221 total )  |  Next  |  Last  >>

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

Found 511 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
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
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM5485
PNG
(6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...)
Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
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1.20E+3n/an/an/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of CDK2


J Med Chem 49: 5141-53 (2006)


Article DOI: 10.1021/jm060190+
BindingDB Entry DOI: 10.7270/Q27S7NDM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM5485
PNG
(6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...)
Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
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5.00E+3 -30.8n/an/an/an/an/a7.530



University of Newcastle



Assay Description
The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...


J Med Chem 43: 2797-804 (2000)


Article DOI: 10.1021/jm990628o
BindingDB Entry DOI: 10.7270/Q20R9MKP
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM5485
PNG
(6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...)
Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
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1.20E+4 -28.6n/an/an/an/an/a7.530



University of Newcastle



Assay Description
The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...


J Med Chem 43: 2797-804 (2000)


Article DOI: 10.1021/jm990628o
BindingDB Entry DOI: 10.7270/Q20R9MKP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens)
BDBM50339006
PNG
(6-(2-Amino-4-pyrimidinyl)-1H-indazol-3-amine | 6-(...)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1ccnc(N)n1
Show InChI InChI=1S/C11H10N6/c12-10-7-2-1-6(5-9(7)16-17-10)8-3-4-14-11(13)15-8/h1-5H,(H3,12,16,17)(H2,13,14,15)
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n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IKK1


ACS Med Chem Lett 1: 439-442 (2010)


Article DOI: 10.1021/ml100136n
BindingDB Entry DOI: 10.7270/Q22807WJ
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
Apoptosis Signal-regulating Kinase 1 (ASK1)


(Homo sapiens (Human))
BDBM50023726
PNG
(CHEMBL3330171)
Show SMILES NC(=O)c1ccc(OC2CCNCC2)c2c(c[nH]c12)C#N
Show InChI InChI=1S/C15H16N4O2/c16-7-9-8-19-14-11(15(17)20)1-2-12(13(9)14)21-10-3-5-18-6-4-10/h1-2,8,10,18-19H,3-6H2,(H2,17,20)
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n/an/a 251n/an/an/an/an/an/a



NAS of Ukraine

Curated by ChEMBL


Assay Description
Inhibition of ASK1 (unknown origin)


Bioorg Med Chem Lett 24: 4418-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.011
BindingDB Entry DOI: 10.7270/Q2348MZZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50339006
PNG
(6-(2-Amino-4-pyrimidinyl)-1H-indazol-3-amine | 6-(...)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1ccnc(N)n1
Show InChI InChI=1S/C11H10N6/c12-10-7-2-1-6(5-9(7)16-17-10)8-3-4-14-11(13)15-8/h1-5H,(H3,12,16,17)(H2,13,14,15)
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n/an/a 280n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CDK2


ACS Med Chem Lett 1: 439-442 (2010)


Article DOI: 10.1021/ml100136n
BindingDB Entry DOI: 10.7270/Q22807WJ
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
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
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50339006
PNG
(6-(2-Amino-4-pyrimidinyl)-1H-indazol-3-amine | 6-(...)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1ccnc(N)n1
Show InChI InChI=1S/C11H10N6/c12-10-7-2-1-6(5-9(7)16-17-10)8-3-4-14-11(13)15-8/h1-5H,(H3,12,16,17)(H2,13,14,15)
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n/an/a 370n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of His-tagged-truncated human PDK1 preincubated with substrate biotinylated-AKT3 for 30 mins measured after 3 hrs by Scintillation proximi...


ACS Med Chem Lett 1: 439-442 (2010)


Article DOI: 10.1021/ml100136n
BindingDB Entry DOI: 10.7270/Q22807WJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (human))
BDBM50339006
PNG
(6-(2-Amino-4-pyrimidinyl)-1H-indazol-3-amine | 6-(...)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1ccnc(N)n1
Show InChI InChI=1S/C11H10N6/c12-10-7-2-1-6(5-9(7)16-17-10)8-3-4-14-11(13)15-8/h1-5H,(H3,12,16,17)(H2,13,14,15)
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n/an/a 390n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


ACS Med Chem Lett 1: 439-442 (2010)


Article DOI: 10.1021/ml100136n
BindingDB Entry DOI: 10.7270/Q22807WJ
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50339006
PNG
(6-(2-Amino-4-pyrimidinyl)-1H-indazol-3-amine | 6-(...)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1ccnc(N)n1
Show InChI InChI=1S/C11H10N6/c12-10-7-2-1-6(5-9(7)16-17-10)8-3-4-14-11(13)15-8/h1-5H,(H3,12,16,17)(H2,13,14,15)
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n/an/a 398n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 cells by ELISA


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (human))
BDBM50339006
PNG
(6-(2-Amino-4-pyrimidinyl)-1H-indazol-3-amine | 6-(...)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1ccnc(N)n1
Show InChI InChI=1S/C11H10N6/c12-10-7-2-1-6(5-9(7)16-17-10)8-3-4-14-11(13)15-8/h1-5H,(H3,12,16,17)(H2,13,14,15)
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n/an/a 398n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of aurora A


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
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
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50339006
PNG
(6-(2-Amino-4-pyrimidinyl)-1H-indazol-3-amine | 6-(...)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1ccnc(N)n1
Show InChI InChI=1S/C11H10N6/c12-10-7-2-1-6(5-9(7)16-17-10)8-3-4-14-11(13)15-8/h1-5H,(H3,12,16,17)(H2,13,14,15)
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n/an/a 840n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2


ACS Med Chem Lett 1: 439-442 (2010)


Article DOI: 10.1021/ml100136n
BindingDB Entry DOI: 10.7270/Q22807WJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50339006
PNG
(6-(2-Amino-4-pyrimidinyl)-1H-indazol-3-amine | 6-(...)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1ccnc(N)n1
Show InChI InChI=1S/C11H10N6/c12-10-7-2-1-6(5-9(7)16-17-10)8-3-4-14-11(13)15-8/h1-5H,(H3,12,16,17)(H2,13,14,15)
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n/an/a 990n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JAK3


ACS Med Chem Lett 1: 439-442 (2010)


Article DOI: 10.1021/ml100136n
BindingDB Entry DOI: 10.7270/Q22807WJ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM39301
PNG
(MLS000101231 | N,N-dipropyl-7H-purin-6-amine | SMR...)
Show SMILES CCCN(CCC)c1ncnc2nc[nH]c12
Show InChI InChI=1S/C11H17N5/c1-3-5-16(6-4-2)11-9-10(13-7-12-9)14-8-15-11/h7-8H,3-6H2,1-2H3,(H,12,13,14,15)
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n/an/a 1.38E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2F769ZM
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM37924
PNG
(6-(1-piperidinyl)-7H-purine | 6-piperidin-1-yl-7H-...)
Show SMILES C1CCN(CC1)c1ncnc2nc[nH]c12
Show InChI InChI=1S/C10H13N5/c1-2-4-15(5-3-1)10-8-9(12-6-11-8)13-7-14-10/h6-7H,1-5H2,(H,11,12,13,14)
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n/an/a 1.40E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2F769ZM
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens)
BDBM50339006
PNG
(6-(2-Amino-4-pyrimidinyl)-1H-indazol-3-amine | 6-(...)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1ccnc(N)n1
Show InChI InChI=1S/C11H10N6/c12-10-7-2-1-6(5-9(7)16-17-10)8-3-4-14-11(13)15-8/h1-5H,(H3,12,16,17)(H2,13,14,15)
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n/an/a 1.59E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ALK5


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (human))
BDBM50339006
PNG
(6-(2-Amino-4-pyrimidinyl)-1H-indazol-3-amine | 6-(...)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1ccnc(N)n1
Show InChI InChI=1S/C11H10N6/c12-10-7-2-1-6(5-9(7)16-17-10)8-3-4-14-11(13)15-8/h1-5H,(H3,12,16,17)(H2,13,14,15)
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n/an/a 1.59E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ROCK1


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
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
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50679
PNG
((5Z)-5-(2-furanylmethylidene)-3-(3-pyridinyl)-2-su...)
Show SMILES O=C1N(C(=S)S\C1=C/c1ccco1)c1cccnc1
Show InChI InChI=1S/C13H8N2O2S2/c16-12-11(7-10-4-2-6-17-10)19-13(18)15(12)9-3-1-5-14-8-9/h1-8H/b11-7-
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n/an/a 3.16E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50339006
PNG
(6-(2-Amino-4-pyrimidinyl)-1H-indazol-3-amine | 6-(...)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1ccnc(N)n1
Show InChI InChI=1S/C11H10N6/c12-10-7-2-1-6(5-9(7)16-17-10)8-3-4-14-11(13)15-8/h1-5H,(H3,12,16,17)(H2,13,14,15)
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n/an/a 3.16E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of aurora B


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50339006
PNG
(6-(2-Amino-4-pyrimidinyl)-1H-indazol-3-amine | 6-(...)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1ccnc(N)n1
Show InChI InChI=1S/C11H10N6/c12-10-7-2-1-6(5-9(7)16-17-10)8-3-4-14-11(13)15-8/h1-5H,(H3,12,16,17)(H2,13,14,15)
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n/an/a 3.48E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Aurora B


ACS Med Chem Lett 1: 439-442 (2010)


Article DOI: 10.1021/ml100136n
BindingDB Entry DOI: 10.7270/Q22807WJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (human))
BDBM50339006
PNG
(6-(2-Amino-4-pyrimidinyl)-1H-indazol-3-amine | 6-(...)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1ccnc(N)n1
Show InChI InChI=1S/C11H10N6/c12-10-7-2-1-6(5-9(7)16-17-10)8-3-4-14-11(13)15-8/h1-5H,(H3,12,16,17)(H2,13,14,15)
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n/an/a 4.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of SYK


ACS Med Chem Lett 1: 439-442 (2010)


Article DOI: 10.1021/ml100136n
BindingDB Entry DOI: 10.7270/Q22807WJ
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
Apoptosis Signal-regulating Kinase 1 (ASK1)


(Homo sapiens (Human))
BDBM50342272
PNG
(3-Methyl-1-(methylamino)-3H-naphtho[1,2,3-de]quino...)
Show SMILES CNc1c2-c3ccccc3C(=O)c3cccc(n(C)c1=O)c23
Show InChI InChI=1S/C18H14N2O2/c1-19-16-15-10-6-3-4-7-11(10)17(21)12-8-5-9-13(14(12)15)20(2)18(16)22/h3-9,19H,1-2H3
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n/an/a 4.70E+3n/an/an/an/an/an/a



NAS of Ukraine

Curated by ChEMBL


Assay Description
Competitive inhibition of human ASK1


J Med Chem 54: 2680-6 (2011)


Article DOI: 10.1021/jm200117h
BindingDB Entry DOI: 10.7270/Q2ST7Q45
More data for this
Ligand-Target Pair
BZLF2


(Human herpesvirus 4 type 2)
BDBM50679
PNG
((5Z)-5-(2-furanylmethylidene)-3-(3-pyridinyl)-2-su...)
Show SMILES O=C1N(C(=S)S\C1=C/c1ccco1)c1cccnc1
Show InChI InChI=1S/C13H8N2O2S2/c16-12-11(7-10-4-2-6-17-10)19-13(18)15(12)9-3-1-5-14-8-9/h1-8H/b11-7-
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n/an/a 5.00E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Theodore Jardetzky; Northw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2057DCW
More data for this
Ligand-Target Pair
Apoptosis Signal-regulating Kinase 1 (ASK1)


(Homo sapiens (Human))
BDBM50339006
PNG
(6-(2-Amino-4-pyrimidinyl)-1H-indazol-3-amine | 6-(...)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1ccnc(N)n1
Show InChI InChI=1S/C11H10N6/c12-10-7-2-1-6(5-9(7)16-17-10)8-3-4-14-11(13)15-8/h1-5H,(H3,12,16,17)(H2,13,14,15)
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n/an/a 5.69E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ASK1


ACS Med Chem Lett 1: 439-442 (2010)


Article DOI: 10.1021/ml100136n
BindingDB Entry DOI: 10.7270/Q22807WJ
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (human))
BDBM50339006
PNG
(6-(2-Amino-4-pyrimidinyl)-1H-indazol-3-amine | 6-(...)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1ccnc(N)n1
Show InChI InChI=1S/C11H10N6/c12-10-7-2-1-6(5-9(7)16-17-10)8-3-4-14-11(13)15-8/h1-5H,(H3,12,16,17)(H2,13,14,15)
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n/an/a 6.34E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of p70S6K


ACS Med Chem Lett 1: 439-442 (2010)


Article DOI: 10.1021/ml100136n
BindingDB Entry DOI: 10.7270/Q22807WJ
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (human))
BDBM37924
PNG
(6-(1-piperidinyl)-7H-purine | 6-piperidin-1-yl-7H-...)
Show SMILES C1CCN(CC1)c1ncnc2nc[nH]c12
Show InChI InChI=1S/C10H13N5/c1-2-4-15(5-3-1)10-8-9(12-6-11-8)13-7-14-10/h6-7H,1-5H2,(H,11,12,13,14)
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n/an/a 6.80E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q24X565S
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM5485
PNG
(6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...)
Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
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n/an/a 7.00E+3n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
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
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM5485
PNG
(6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...)
Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
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n/an/a 7.00E+3n/an/an/an/an/an/a



University of Newcastle



Assay Description
The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...


J Med Chem 45: 3381-93 (2002)


Article DOI: 10.1021/jm020056z
BindingDB Entry DOI: 10.7270/Q2891424
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM5485
PNG
(6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...)
Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
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n/an/a 7.00E+3n/an/an/an/a7.530



University of Newcastle



Assay Description
The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...


J Med Chem 47: 3710-22 (2004)


Article DOI: 10.1021/jm0311442
BindingDB Entry DOI: 10.7270/Q24J0C9Z
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (human))
BDBM50339006
PNG
(6-(2-Amino-4-pyrimidinyl)-1H-indazol-3-amine | 6-(...)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1ccnc(N)n1
Show InChI InChI=1S/C11H10N6/c12-10-7-2-1-6(5-9(7)16-17-10)8-3-4-14-11(13)15-8/h1-5H,(H3,12,16,17)(H2,13,14,15)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of INS


ACS Med Chem Lett 1: 439-442 (2010)


Article DOI: 10.1021/ml100136n
BindingDB Entry DOI: 10.7270/Q22807WJ
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (human))
BDBM50339006
PNG
(6-(2-Amino-4-pyrimidinyl)-1H-indazol-3-amine | 6-(...)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1ccnc(N)n1
Show InChI InChI=1S/C11H10N6/c12-10-7-2-1-6(5-9(7)16-17-10)8-3-4-14-11(13)15-8/h1-5H,(H3,12,16,17)(H2,13,14,15)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of AKT1


ACS Med Chem Lett 1: 439-442 (2010)


Article DOI: 10.1021/ml100136n
BindingDB Entry DOI: 10.7270/Q22807WJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Sgk1


(Homo sapiens (human))
BDBM50339006
PNG
(6-(2-Amino-4-pyrimidinyl)-1H-indazol-3-amine | 6-(...)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1ccnc(N)n1
Show InChI InChI=1S/C11H10N6/c12-10-7-2-1-6(5-9(7)16-17-10)8-3-4-14-11(13)15-8/h1-5H,(H3,12,16,17)(H2,13,14,15)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of SGK1


ACS Med Chem Lett 1: 439-442 (2010)


Article DOI: 10.1021/ml100136n
BindingDB Entry DOI: 10.7270/Q22807WJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (human))
BDBM50339006
PNG
(6-(2-Amino-4-pyrimidinyl)-1H-indazol-3-amine | 6-(...)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1ccnc(N)n1
Show InChI InChI=1S/C11H10N6/c12-10-7-2-1-6(5-9(7)16-17-10)8-3-4-14-11(13)15-8/h1-5H,(H3,12,16,17)(H2,13,14,15)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


ACS Med Chem Lett 1: 439-442 (2010)


Article DOI: 10.1021/ml100136n
BindingDB Entry DOI: 10.7270/Q22807WJ
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM50339006
PNG
(6-(2-Amino-4-pyrimidinyl)-1H-indazol-3-amine | 6-(...)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1ccnc(N)n1
Show InChI InChI=1S/C11H10N6/c12-10-7-2-1-6(5-9(7)16-17-10)8-3-4-14-11(13)15-8/h1-5H,(H3,12,16,17)(H2,13,14,15)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1


ACS Med Chem Lett 1: 439-442 (2010)


Article DOI: 10.1021/ml100136n
BindingDB Entry DOI: 10.7270/Q22807WJ
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50339006
PNG
(6-(2-Amino-4-pyrimidinyl)-1H-indazol-3-amine | 6-(...)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1ccnc(N)n1
Show InChI InChI=1S/C11H10N6/c12-10-7-2-1-6(5-9(7)16-17-10)8-3-4-14-11(13)15-8/h1-5H,(H3,12,16,17)(H2,13,14,15)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IGF1R


ACS Med Chem Lett 1: 439-442 (2010)


Article DOI: 10.1021/ml100136n
BindingDB Entry DOI: 10.7270/Q22807WJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50339006
PNG
(6-(2-Amino-4-pyrimidinyl)-1H-indazol-3-amine | 6-(...)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1ccnc(N)n1
Show InChI InChI=1S/C11H10N6/c12-10-7-2-1-6(5-9(7)16-17-10)8-3-4-14-11(13)15-8/h1-5H,(H3,12,16,17)(H2,13,14,15)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CHK1


ACS Med Chem Lett 1: 439-442 (2010)


Article DOI: 10.1021/ml100136n
BindingDB Entry DOI: 10.7270/Q22807WJ
More data for this
Ligand-Target Pair
Apoptosis Signal-regulating Kinase 1 (ASK1)


(Homo sapiens (Human))
BDBM50334271
PNG
(6-(methylthio)-9H-purin-2-amine | 6-methylsulfanyl...)
Show SMILES CSc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)
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n/an/a 1.33E+4n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ASK1 assessed as phosphorylated fluorescent peptide by mobility shift assay


Bioorg Med Chem 19: 486-9 (2011)


Article DOI: 10.1016/j.bmc.2010.11.004
BindingDB Entry DOI: 10.7270/Q2JH3MGM
More data for this
Ligand-Target Pair
Apoptosis Signal-regulating Kinase 1 (ASK1)


(Homo sapiens (Human))
BDBM50342273
PNG
(1-Acetyl-3H-naphtho[1,2,3-de]quinoline-2,7-dione |...)
Show SMILES CC(=O)c1c2-c3ccccc3C(=O)c3cccc([nH]c1=O)c23
Show InChI InChI=1S/C18H11NO3/c1-9(20)14-16-10-5-2-3-6-11(10)17(21)12-7-4-8-13(15(12)16)19-18(14)22/h2-8H,1H3,(H,19,22)
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n/an/a 1.50E+4n/an/an/an/an/an/a



NAS of Ukraine

Curated by ChEMBL


Assay Description
Competitive inhibition of human ASK1


J Med Chem 54: 2680-6 (2011)


Article DOI: 10.1021/jm200117h
BindingDB Entry DOI: 10.7270/Q2ST7Q45
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM5485
PNG
(6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...)
Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
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n/an/a 1.70E+4n/an/an/an/a7.530



University of Newcastle



Assay Description
The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...


J Med Chem 47: 3710-22 (2004)


Article DOI: 10.1021/jm0311442
BindingDB Entry DOI: 10.7270/Q24J0C9Z
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Apoptosis Signal-regulating Kinase 1 (ASK1)


(Homo sapiens (Human))
BDBM37924
PNG
(6-(1-piperidinyl)-7H-purine | 6-piperidin-1-yl-7H-...)
Show SMILES C1CCN(CC1)c1ncnc2nc[nH]c12
Show InChI InChI=1S/C10H13N5/c1-2-4-15(5-3-1)10-8-9(12-6-11-8)13-7-14-10/h6-7H,1-5H2,(H,11,12,13,14)
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PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ASK1 assessed as phosphorylated fluorescent peptide by mobility shift assay


Bioorg Med Chem 19: 486-9 (2011)


Article DOI: 10.1016/j.bmc.2010.11.004
BindingDB Entry DOI: 10.7270/Q2JH3MGM
More data for this
Ligand-Target Pair
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