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Compile Data Set for Download or QSAR

Found 1329 hits with Last Name = 'casale' and Initial = 'e'   
Target
(Institution)
LigandTarget
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
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048364
PNG
(CHEMBL3309997)
Show SMILES OCCCNc1ccc2c3ncnn3c(nc2c1)-c1ccc2OCOc2c1
Show InChI InChI=1S/C19H17N5O3/c25-7-1-6-20-13-3-4-14-15(9-13)23-18(24-19(14)21-10-22-24)12-2-5-16-17(8-12)27-11-26-16/h2-5,8-10,20,25H,1,6-7,11H2
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1n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by FP displacement assay


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048357
PNG
(CHEMBL3309990)
Show SMILES Nc1nc2c3c(F)cccc3nc(Cc3ccc4OCOc4c3)n2n1
Show InChI InChI=1S/C17H12FN5O2/c18-10-2-1-3-11-15(10)16-21-17(19)22-23(16)14(20-11)7-9-4-5-12-13(6-9)25-8-24-12/h1-6H,7-8H2,(H2,19,22)
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5n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by FP displacement assay


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048374
PNG
(CHEMBL3310151)
Show SMILES CN1CCN(CC1)c1cc(F)c2c3nc(N)nn3c(Cc3ccc4OCOc4c3)nc2c1
Show InChI InChI=1S/C22H22FN7O2/c1-28-4-6-29(7-5-28)14-10-15(23)20-16(11-14)25-19(30-21(20)26-22(24)27-30)9-13-2-3-17-18(8-13)32-12-31-17/h2-3,8,10-11H,4-7,9,12H2,1H3,(H2,24,27)
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9n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by FP displacement assay


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048365
PNG
(CHEMBL3309998)
Show SMILES Nc1nc2c3ccc(NCCO)cc3nc(Cc3ccc4OCOc4c3)n2n1
Show InChI InChI=1S/C19H18N6O3/c20-19-23-18-13-3-2-12(21-5-6-26)9-14(13)22-17(25(18)24-19)8-11-1-4-15-16(7-11)28-10-27-15/h1-4,7,9,21,26H,5-6,8,10H2,(H2,20,24)
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12n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by FP displacement assay


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048367
PNG
(CHEMBL3310000)
Show SMILES CN(C)CCNc1ccc2c3nc(N)nn3c(Cc3ccc4OCOc4c3)nc2c1
Show InChI InChI=1S/C21H23N7O2/c1-27(2)8-7-23-14-4-5-15-16(11-14)24-19(28-20(15)25-21(22)26-28)10-13-3-6-17-18(9-13)30-12-29-17/h3-6,9,11,23H,7-8,10,12H2,1-2H3,(H2,22,26)
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30n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by FP displacement assay


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048372
PNG
(CHEMBL3309269)
Show SMILES Nc1nc2c3ccc(cc3nc(Cc3ccc4OCOc4c3)n2n1)C(=O)NCCCO
Show InChI InChI=1S/C21H20N6O4/c22-21-25-19-14-4-3-13(20(29)23-6-1-7-28)10-15(14)24-18(27(19)26-21)9-12-2-5-16-17(8-12)31-11-30-16/h2-5,8,10,28H,1,6-7,9,11H2,(H2,22,26)(H,23,29)
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34n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by FP displacement assay


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048354
PNG
(CHEMBL3309985)
Show SMILES Nc1nc2c3ccccc3nc(Cc3ccc4OCOc4c3)n2n1
Show InChI InChI=1S/C17H13N5O2/c18-17-20-16-11-3-1-2-4-12(11)19-15(22(16)21-17)8-10-5-6-13-14(7-10)24-9-23-13/h1-7H,8-9H2,(H2,18,21)
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35n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by FP displacement assay


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048369
PNG
(CHEMBL3310002)
Show SMILES CN1CCN(CC1)c1ccc2c3nc(N)nn3c(Cc3ccc4OCOc4c3)nc2c1
Show InChI InChI=1S/C22H23N7O2/c1-27-6-8-28(9-7-27)15-3-4-16-17(12-15)24-20(29-21(16)25-22(23)26-29)11-14-2-5-18-19(10-14)31-13-30-18/h2-5,10,12H,6-9,11,13H2,1H3,(H2,23,26)
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45n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by FP displacement assay


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048371
PNG
(CHEMBL3310004)
Show SMILES Nc1nc2c3ccc(cc3nc(Cc3ccc4OCOc4c3)n2n1)C(=O)NCCO
Show InChI InChI=1S/C20H18N6O4/c21-20-24-18-13-3-2-12(19(28)22-5-6-27)9-14(13)23-17(26(18)25-20)8-11-1-4-15-16(7-11)30-10-29-15/h1-4,7,9,27H,5-6,8,10H2,(H2,21,25)(H,22,28)
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56n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by FP displacement assay


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048370
PNG
(CHEMBL3310003)
Show SMILES COCCNc1ccc2c3nc(N)nn3c(Cc3ccc4OCOc4c3)nc2c1
Show InChI InChI=1S/C20H20N6O3/c1-27-7-6-22-13-3-4-14-15(10-13)23-18(26-19(14)24-20(21)25-26)9-12-2-5-16-17(8-12)29-11-28-16/h2-5,8,10,22H,6-7,9,11H2,1H3,(H2,21,25)
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64n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by FP displacement assay


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048358
PNG
(CHEMBL3309991)
Show SMILES Nc1nc2c3c(F)cc(F)cc3nc(Cc3ccc4OCOc4c3)n2n1
Show InChI InChI=1S/C17H11F2N5O2/c18-9-5-10(19)15-11(6-9)21-14(24-16(15)22-17(20)23-24)4-8-1-2-12-13(3-8)26-7-25-12/h1-3,5-6H,4,7H2,(H2,20,23)
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79n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by FP displacement assay


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048362
PNG
(CHEMBL3309995)
Show SMILES Nc1nc2c3ccc(N)cc3nc(Cc3ccc4OCOc4c3)n2n1
Show InChI InChI=1S/C17H14N6O2/c18-10-2-3-11-12(7-10)20-15(23-16(11)21-17(19)22-23)6-9-1-4-13-14(5-9)25-8-24-13/h1-5,7H,6,8,18H2,(H2,19,22)
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81n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by FP displacement assay


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048368
PNG
(CHEMBL3310001)
Show SMILES Nc1nc2c3ccc(NCCN4CCCC4)cc3nc(Cc3ccc4OCOc4c3)n2n1
Show InChI InChI=1S/C23H25N7O2/c24-23-27-22-17-5-4-16(25-7-10-29-8-1-2-9-29)13-18(17)26-21(30(22)28-23)12-15-3-6-19-20(11-15)32-14-31-19/h3-6,11,13,25H,1-2,7-10,12,14H2,(H2,24,28)
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84n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by FP displacement assay


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048366
PNG
(CHEMBL3309999)
Show SMILES NCCNc1ccc2c3nc(N)nn3c(Cc3ccc4OCOc4c3)nc2c1
Show InChI InChI=1S/C19H19N7O2/c20-5-6-22-12-2-3-13-14(9-12)23-17(26-18(13)24-19(21)25-26)8-11-1-4-15-16(7-11)28-10-27-15/h1-4,7,9,22H,5-6,8,10,20H2,(H2,21,25)
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87n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by FP displacement assay


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048356
PNG
(CHEMBL3309989)
Show SMILES Nc1nc2c3ccc(cc3nc(Cc3ccc4OCOc4c3)n2n1)S(N)(=O)=O
Show InChI InChI=1S/C17H14N6O4S/c18-17-21-16-11-3-2-10(28(19,24)25)7-12(11)20-15(23(16)22-17)6-9-1-4-13-14(5-9)27-8-26-13/h1-5,7H,6,8H2,(H2,18,22)(H2,19,24,25)
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88n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by FP displacement assay


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048360
PNG
(CHEMBL3309993)
Show SMILES Nc1nc2c3ccc(O)cc3nc(Cc3ccc4OCOc4c3)n2n1
Show InChI InChI=1S/C17H13N5O3/c18-17-20-16-11-3-2-10(23)7-12(11)19-15(22(16)21-17)6-9-1-4-13-14(5-9)25-8-24-13/h1-5,7,23H,6,8H2,(H2,18,21)
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126n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by FP displacement assay


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048354
PNG
(CHEMBL3309985)
Show SMILES Nc1nc2c3ccccc3nc(Cc3ccc4OCOc4c3)n2n1
Show InChI InChI=1S/C17H13N5O2/c18-17-20-16-11-3-1-2-4-12(11)19-15(22(16)21-17)8-10-5-6-13-14(7-10)24-9-23-13/h1-7H,8-9H2,(H2,18,21)
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170n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048375
PNG
(CHEMBL3310152)
Show SMILES Nc1nc2c3c(NCCO)cc(F)cc3nc(Cc3ccc4OCOc4c3)n2n1
Show InChI InChI=1S/C19H17FN6O3/c20-11-7-12(22-3-4-27)17-13(8-11)23-16(26-18(17)24-19(21)25-26)6-10-1-2-14-15(5-10)29-9-28-14/h1-2,5,7-8,22,27H,3-4,6,9H2,(H2,21,25)
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179n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by FP displacement assay


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048379
PNG
(CHEMBL3310156)
Show SMILES CN1CCN(CC1)c1cc(F)cc2nc(Cc3ccc4OCOc4c3)n3nc(N)nc3c12
Show InChI InChI=1S/C22H22FN7O2/c1-28-4-6-29(7-5-28)16-11-14(23)10-15-20(16)21-26-22(24)27-30(21)19(25-15)9-13-2-3-17-18(8-13)32-12-31-17/h2-3,8,10-11H,4-7,9,12H2,1H3,(H2,24,27)
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257n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by FP displacement assay


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048361
PNG
(CHEMBL3309994)
Show SMILES Nc1nc2c3cccc(O)c3nc(Cc3ccc4OCOc4c3)n2n1
Show InChI InChI=1S/C17H13N5O3/c18-17-20-16-10-2-1-3-11(23)15(10)19-14(22(16)21-17)7-9-4-5-12-13(6-9)25-8-24-12/h1-6,23H,7-8H2,(H2,18,21)
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332n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by FP displacement assay


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048378
PNG
(CHEMBL3310155)
Show SMILES NCCNc1cc(F)cc2nc(Cc3ccc4OCOc4c3)n3nc(N)nc3c12
Show InChI InChI=1S/C19H18FN7O2/c20-11-7-12(23-4-3-21)17-13(8-11)24-16(27-18(17)25-19(22)26-27)6-10-1-2-14-15(5-10)29-9-28-14/h1-2,5,7-8,23H,3-4,6,9,21H2,(H2,22,26)
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656n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by FP displacement assay


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048355
PNG
(CHEMBL3309988)
Show SMILES Nc1nc2c3ccc(F)cc3nc(Cc3ccc4OCOc4c3)n2n1
Show InChI InChI=1S/C17H12FN5O2/c18-10-2-3-11-12(7-10)20-15(23-16(11)21-17(19)22-23)6-9-1-4-13-14(5-9)25-8-24-13/h1-5,7H,6,8H2,(H2,19,22)
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690n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by FP displacement assay


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048390
PNG
(CHEMBL3309983)
Show SMILES COc1ccc(OC)c(Cc2nc3ccccc3c3nc(N)nn23)c1
Show InChI InChI=1S/C18H17N5O2/c1-24-12-7-8-15(25-2)11(9-12)10-16-20-14-6-4-3-5-13(14)17-21-18(19)22-23(16)17/h3-9H,10H2,1-2H3,(H2,19,22)
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2.10E+3n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048391
PNG
(CHEMBL3309984)
Show SMILES COc1ccc(Cc2nc3ccccc3c3nc(N)nn23)cc1OC
Show InChI InChI=1S/C18H17N5O2/c1-24-14-8-7-11(9-15(14)25-2)10-16-20-13-6-4-3-5-12(13)17-21-18(19)22-23(16)17/h3-9H,10H2,1-2H3,(H2,19,22)
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2.40E+3n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048387
PNG
(CHEMBL3309981)
Show SMILES COc1cc(Cc2nc3ccccc3c3nc(N)nn23)cc(OC)c1
Show InChI InChI=1S/C18H17N5O2/c1-24-12-7-11(8-13(10-12)25-2)9-16-20-15-6-4-3-5-14(15)17-21-18(19)22-23(16)17/h3-8,10H,9H2,1-2H3,(H2,19,22)
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2.60E+3n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048388
PNG
(CHEMBL3309982)
Show SMILES COc1ccc(Cc2nc3ccccc3c3nc(N)nn23)c(OC)c1
Show InChI InChI=1S/C18H17N5O2/c1-24-12-8-7-11(15(10-12)25-2)9-16-20-14-6-4-3-5-13(14)17-21-18(19)22-23(16)17/h3-8,10H,9H2,1-2H3,(H2,19,22)
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3.10E+3n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048385
PNG
(CHEMBL3309980)
Show SMILES COc1ccc(Cc2nc3ccccc3c3nc(N)nn23)cc1
Show InChI InChI=1S/C17H15N5O/c1-23-12-8-6-11(7-9-12)10-15-19-14-5-3-2-4-13(14)16-20-17(18)21-22(15)16/h2-9H,10H2,1H3,(H2,18,21)
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3.50E+3n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048376
PNG
(CHEMBL3310153)
Show SMILES Nc1nc2c3c(NCCCO)cc(F)cc3nc(Cc3ccc4OCOc4c3)n2n1
Show InChI InChI=1S/C20H19FN6O3/c21-12-8-13(23-4-1-5-28)18-14(9-12)24-17(27-19(18)25-20(22)26-27)7-11-2-3-15-16(6-11)30-10-29-15/h2-3,6,8-9,23,28H,1,4-5,7,10H2,(H2,22,26)
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>5.00E+3n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by FP displacement assay


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048373
PNG
(CHEMBL3310150)
Show SMILES Nc1nc2c3c(NCCO)cccc3nc(Cc3ccc4OCOc4c3)n2n1
Show InChI InChI=1S/C19H18N6O3/c20-19-23-18-17-12(21-6-7-26)2-1-3-13(17)22-16(25(18)24-19)9-11-4-5-14-15(8-11)28-10-27-14/h1-5,8,21,26H,6-7,9-10H2,(H2,20,24)
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>5.00E+3n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by FP displacement assay


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048377
PNG
(CHEMBL3310154)
Show SMILES COCCNc1cc(F)cc2nc(Cc3ccc4OCOc4c3)n3nc(N)nc3c12
Show InChI InChI=1S/C20H19FN6O3/c1-28-5-4-23-13-8-12(21)9-14-18(13)19-25-20(22)26-27(19)17(24-14)7-11-2-3-15-16(6-11)30-10-29-15/h2-3,6,8-9,23H,4-5,7,10H2,1H3,(H2,22,26)
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>5.00E+3n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by FP displacement assay


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048393
PNG
(CHEMBL3309986)
Show SMILES Nc1nc2c3ccccc3nc(Cc3cc(O)cc(O)c3)n2n1
Show InChI InChI=1S/C16H13N5O2/c17-16-19-15-12-3-1-2-4-13(12)18-14(21(15)20-16)7-9-5-10(22)8-11(23)6-9/h1-6,8,22-23H,7H2,(H2,17,20)
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6.10E+3n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048404
PNG
(CHEMBL3309987)
Show SMILES Nc1nc2c3ccccc3nc(Cc3ccc(O)cc3O)n2n1
Show InChI InChI=1S/C16H13N5O2/c17-16-19-15-11-3-1-2-4-12(11)18-14(21(15)20-16)7-9-5-6-10(22)8-13(9)23/h1-6,8,22-23H,7H2,(H2,17,20)
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8.40E+3n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048359
PNG
(CHEMBL3309992)
Show SMILES Nc1nc2c3c(Cl)cccc3nc(Cc3ccc4OCOc4c3)n2n1
Show InChI InChI=1S/C17H12ClN5O2/c18-10-2-1-3-11-15(10)16-21-17(19)22-23(16)14(20-11)7-9-4-5-12-13(6-9)25-8-24-12/h1-6H,7-8H2,(H2,19,22)
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>1.00E+4n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by FP displacement assay


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048363
PNG
(CHEMBL3309996)
Show SMILES NCc1ccc2nc(Cc3ccc4OCOc4c3)n3nc(N)nc3c2c1
Show InChI InChI=1S/C18H16N6O2/c19-8-11-1-3-13-12(5-11)17-22-18(20)23-24(17)16(21-13)7-10-2-4-14-15(6-10)26-9-25-14/h1-6H,7-9,19H2,(H2,20,23)
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>1.00E+4n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by FP displacement assay


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048373
PNG
(CHEMBL3310150)
Show SMILES Nc1nc2c3c(NCCO)cccc3nc(Cc3ccc4OCOc4c3)n2n1
Show InChI InChI=1S/C19H18N6O3/c20-19-23-18-17-12(21-6-7-26)2-1-3-13(17)22-16(25(18)24-19)9-11-4-5-14-15(8-11)28-10-27-14/h1-5,8,21,26H,6-7,9-10H2,(H2,20,24)
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1.32E+4n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048384
PNG
(CHEMBL3309979)
Show SMILES Nc1nc2c3ccccc3nc(CCc3cccc(N)c3)n2n1
Show InChI InChI=1S/C17H16N6/c18-12-5-3-4-11(10-12)8-9-15-20-14-7-2-1-6-13(14)16-21-17(19)22-23(15)16/h1-7,10H,8-9,18H2,(H2,19,22)
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1.52E+4n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048382
PNG
(CHEMBL3309722)
Show SMILES CCCc1nc2c(C)cccc2c2nc(N)nn12
Show InChI InChI=1S/C13H15N5/c1-3-5-10-15-11-8(2)6-4-7-9(11)12-16-13(14)17-18(10)12/h4,6-7H,3,5H2,1-2H3,(H2,14,17)
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1.67E+4n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048380
PNG
(CHEMBL3309720)
Show SMILES CCCc1nc2c(OC)cccc2c2nc(N)nn12
Show InChI InChI=1S/C13H15N5O/c1-3-5-10-15-11-8(6-4-7-9(11)19-2)12-16-13(14)17-18(10)12/h4,6-7H,3,5H2,1-2H3,(H2,14,17)
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2.27E+4n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048383
PNG
(CHEMBL3309723)
Show SMILES CCCc1nc2c(Cl)cccc2c2nc(N)nn12
Show InChI InChI=1S/C12H12ClN5/c1-2-4-9-15-10-7(5-3-6-8(10)13)11-16-12(14)17-18(9)11/h3,5-6H,2,4H2,1H3,(H2,14,17)
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2.34E+4n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50048381
PNG
(CHEMBL3309721)
Show SMILES CCCc1nc2cccc(F)c2c2nc(N)nn12
Show InChI InChI=1S/C12H12FN5/c1-2-4-9-15-8-6-3-5-7(13)10(8)11-16-12(14)17-18(9)11/h3,5-6H,2,4H2,1H3,(H2,14,17)
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2.86E+4n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM37776
PNG
((5-propyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)am...)
Show SMILES CCCc1nc2ccccc2c2nc(N)nn12
Show InChI InChI=1S/C12H13N5/c1-2-5-10-14-9-7-4-3-6-8(9)11-15-12(13)16-17(10)11/h3-4,6-7H,2,5H2,1H3,(H2,13,16)
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3.22E+4n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method


Bioorg Med Chem 22: 4135-50 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
VEGF-receptor 2 and tyrosine-protein kinase SRC


(Homo sapiens (Human))
BDBM50314074
PNG
(2,6,9-Trisubstitute purine, 6 (AP23464) | 3-(2-(2-...)
Show SMILES CP(C)(=O)c1ccc(Nc2nc(nc3n(CCc4cccc(O)c4)cnc23)C2CCCC2)cc1
Show InChI InChI=1S/C26H30N5O2P/c1-34(2,33)22-12-10-20(11-13-22)28-25-23-26(30-24(29-25)19-7-3-4-8-19)31(17-27-23)15-14-18-6-5-9-21(32)16-18/h5-6,9-13,16-17,19,32H,3-4,7-8,14-15H2,1-2H3,(H,28,29,30)
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n/an/a 0.450n/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of SRC


J Med Chem 53: 2681-94 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor


(Homo sapiens (human))
BDBM50236362
PNG
(CHEMBL429743 | N-(4-chlorophenyl)-6-(6,7-dimethoxy...)
Show SMILES COc1cc2nccc(Oc3ccc4c(cccc4c3)C(=O)Nc3ccc(Cl)cc3)c2cc1OC
Show InChI InChI=1S/C28H21ClN2O4/c1-33-26-15-23-24(16-27(26)34-2)30-13-12-25(23)35-20-10-11-21-17(14-20)4-3-5-22(21)28(32)31-19-8-6-18(29)7-9-19/h3-16H,1-2H3,(H,31,32)
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n/an/a 0.480n/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of KDR


J Med Chem 53: 2681-94 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor


(Homo sapiens (human))
BDBM50236856
PNG
(CHEMBL272198 | N-cyclopropyl-6-(6,7-dimethoxyquino...)
Show SMILES COc1cc2nccc(Oc3ccc4c(cccc4c3)C(=O)NC3CC3)c2cc1OC
Show InChI InChI=1S/C25H22N2O4/c1-29-23-13-20-21(14-24(23)30-2)26-11-10-22(20)31-17-8-9-18-15(12-17)4-3-5-19(18)25(28)27-16-6-7-16/h3-5,8-14,16H,6-7H2,1-2H3,(H,27,28)
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n/an/a 0.600n/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of KDR


J Med Chem 53: 2681-94 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50021624
PNG
(CHEMBL3297766 | US9145418, 23)
Show SMILES CN(C)C1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(cn23)-c2cccc(Cl)c2)C2CCCCC2)CC1
Show InChI InChI=1S/C30H42ClN5O2/c1-34(2)25-11-13-35(14-12-25)20-27(21-7-4-3-5-8-21)33-29(37)17-26-18-32-30(38)28-16-23(19-36(26)28)22-9-6-10-24(31)15-22/h6,9-10,15-16,19,21,25-27H,3-5,7-8,11-14,17-18,20H2,1-2H3,(H,32,38)(H,33,37)/t26-,27+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting anal...


Bioorg Med Chem 21: 7364-80 (2013)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307543
PNG
(1-Methyl-8-{[1-(methylsulfonyl)piperidin-4-yl]amin...)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(NC4CCN(CC4)C(=O)C4CCN(CC4)S(C)(=O)=O)nc3-c12
Show InChI InChI=1S/C23H32N8O4S/c1-29-20-17(19(28-29)21(24)32)4-3-15-13-25-23(27-18(15)20)26-16-7-9-30(10-8-16)22(33)14-5-11-31(12-6-14)36(2,34)35/h13-14,16H,3-12H2,1-2H3,(H2,24,32)(H,25,26,27)
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n/an/a 1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307546
PNG
(CHEMBL598401 | Ethyl 4-[(3-Carbamoyl-1-methyl-4,5-...)
Show SMILES CCOC(=O)N1CCC(CC1)C(=O)N1CCC(CC1)Nc1ncc2CCc3c(nn(C)c3-c2n1)C(N)=O
Show InChI InChI=1S/C25H34N8O4/c1-3-37-25(36)33-10-6-15(7-11-33)23(35)32-12-8-17(9-13-32)28-24-27-14-16-4-5-18-20(22(26)34)30-31(2)21(18)19(16)29-24/h14-15,17H,3-13H2,1-2H3,(H2,26,34)(H,27,28,29)
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n/an/a 1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM31541
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 24)
Show SMILES CN1CCN(CC1)c1cccc(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)c1
Show InChI InChI=1S/C22H26N8O/c1-28-8-10-30(11-9-28)16-5-3-4-15(12-16)25-22-24-13-14-6-7-17-19(21(23)31)27-29(2)20(17)18(14)26-22/h3-5,12-13H,6-11H2,1-2H3,(H2,23,31)(H,24,25,26)
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n/an/a 1n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50021624
PNG
(CHEMBL3297766 | US9145418, 23)
Show SMILES CN(C)C1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(cn23)-c2cccc(Cl)c2)C2CCCCC2)CC1
Show InChI InChI=1S/C30H42ClN5O2/c1-34(2)25-11-13-35(14-12-25)20-27(21-7-4-3-5-8-21)33-29(37)17-26-18-32-30(38)28-16-23(19-36(26)28)22-9-6-10-24(31)15-22/h6,9-10,15-16,19,21,25-27H,3-5,7-8,11-14,17-18,20H2,1-2H3,(H,32,38)(H,33,37)/t26-,27+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Specific peptide or protein substrates are trans-phosphorylated by their specific ser-thr or tyr kinase in the presence of ATP traced with .sup.33P-....


US Patent US9145418 (2015)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase


(Homo sapiens (human))
BDBM50321580
PNG
(1-(3-aminopropyl)-8-(phenylamino)-4,5-dihydro-1H-p...)
Show SMILES NCCCn1nc(C(N)=O)c2CCc3cnc(Nc4ccccc4)nc3-c12
Show InChI InChI=1S/C19H21N7O/c20-9-4-10-26-17-14(16(25-26)18(21)27)8-7-12-11-22-19(24-15(12)17)23-13-5-2-1-3-6-13/h1-3,5-6,11H,4,7-10,20H2,(H2,21,27)(H,22,23,24)
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n/an/a 1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 20: 4095-9 (2010)

More data for this
Ligand-Target Pair
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