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Compile Data Set for Download or QSAR

Found 58 hits with Last Name = 'henry' 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
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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5.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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12n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50426821
PNG
(4-(2-Guanidinoethyl)Benzenesulfonamide Hydrochlori...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-c1ccc(cc1)S([#7])(=O)=O
Show InChI InChI=1S/C9H14N4O2S/c10-9(11)13-6-5-7-1-3-8(4-2-7)16(12,14)15/h1-4H,5-6H2,(H4,10,11,13)(H2,12,14,15)
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14n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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25n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA9 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50426821
PNG
(4-(2-Guanidinoethyl)Benzenesulfonamide Hydrochlori...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-c1ccc(cc1)S([#7])(=O)=O
Show InChI InChI=1S/C9H14N4O2S/c10-9(11)13-6-5-7-1-3-8(4-2-7)16(12,14)15/h1-4H,5-6H2,(H4,10,11,13)(H2,12,14,15)
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34n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA9 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50426821
PNG
(4-(2-Guanidinoethyl)Benzenesulfonamide Hydrochlori...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-c1ccc(cc1)S([#7])(=O)=O
Show InChI InChI=1S/C9H14N4O2S/c10-9(11)13-6-5-7-1-3-8(4-2-7)16(12,14)15/h1-4H,5-6H2,(H4,10,11,13)(H2,12,14,15)
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89n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50426821
PNG
(4-(2-Guanidinoethyl)Benzenesulfonamide Hydrochlori...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-c1ccc(cc1)S([#7])(=O)=O
Show InChI InChI=1S/C9H14N4O2S/c10-9(11)13-6-5-7-1-3-8(4-2-7)16(12,14)15/h1-4H,5-6H2,(H4,10,11,13)(H2,12,14,15)
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240n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA1 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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250n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA1 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50014341
PNG
(4-amino(immino)methylaminobenzoate)
Show SMILES NC(=[NH2+])Nc1ccc(cc1)C([O-])=O
Show InChI InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)
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480n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50014341
PNG
(4-amino(immino)methylaminobenzoate)
Show SMILES NC(=[NH2+])Nc1ccc(cc1)C([O-])=O
Show InChI InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)
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630n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA1 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50014341
PNG
(4-amino(immino)methylaminobenzoate)
Show SMILES NC(=[NH2+])Nc1ccc(cc1)C([O-])=O
Show InChI InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)
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1.15E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50014341
PNG
(4-amino(immino)methylaminobenzoate)
Show SMILES NC(=[NH2+])Nc1ccc(cc1)C([O-])=O
Show InChI InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)
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2.56E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA9 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50426822
PNG
(1-(4-Hydroxyphenyl)Guanidine Hydrochloride | CHEMB...)
Show SMILES [#7]\[#6](-[#7])=[#7]\c1ccc(-[#8])cc1
Show InChI InChI=1S/C7H9N3O/c8-7(9)10-5-1-3-6(11)4-2-5/h1-4,11H,(H4,8,9,10)
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4.13E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA9 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM26187
PNG
(α-CA inhibitor, 11 | CHEMBL14060 | US9688816,...)
Show SMILES Oc1ccccc1
Show InChI InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
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5.50E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50426822
PNG
(1-(4-Hydroxyphenyl)Guanidine Hydrochloride | CHEMB...)
Show SMILES [#7]\[#6](-[#7])=[#7]\c1ccc(-[#8])cc1
Show InChI InChI=1S/C7H9N3O/c8-7(9)10-5-1-3-6(11)4-2-5/h1-4,11H,(H4,8,9,10)
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7.51E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50426822
PNG
(1-(4-Hydroxyphenyl)Guanidine Hydrochloride | CHEMB...)
Show SMILES [#7]\[#6](-[#7])=[#7]\c1ccc(-[#8])cc1
Show InChI InChI=1S/C7H9N3O/c8-7(9)10-5-1-3-6(11)4-2-5/h1-4,11H,(H4,8,9,10)
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8.34E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA1 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM26187
PNG
(α-CA inhibitor, 11 | CHEMBL14060 | US9688816,...)
Show SMILES Oc1ccccc1
Show InChI InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
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8.80E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA9 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM26187
PNG
(α-CA inhibitor, 11 | CHEMBL14060 | US9688816,...)
Show SMILES Oc1ccccc1
Show InChI InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
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9.20E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM26187
PNG
(α-CA inhibitor, 11 | CHEMBL14060 | US9688816,...)
Show SMILES Oc1ccccc1
Show InChI InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
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1.02E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA1 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50426822
PNG
(1-(4-Hydroxyphenyl)Guanidine Hydrochloride | CHEMB...)
Show SMILES [#7]\[#6](-[#7])=[#7]\c1ccc(-[#8])cc1
Show InChI InChI=1S/C7H9N3O/c8-7(9)10-5-1-3-6(11)4-2-5/h1-4,11H,(H4,8,9,10)
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1.46E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50068561
PNG
((16E,24E,26E,28E)-1,18-Dihydroxy-12-[2-(4-hydroxy-...)
Show SMILES CO[C@@H]1C[C@H](CC(C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@H]3O[C@](O)([C@H](C)C[C@@H]3OC)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O |c:14,33,t:29,31|
Show InChI InChI=1S/C52H81NO14/c1-30-17-13-12-14-18-31(2)41(62-8)29-45-44(64-10)26-36(7)52(61,67-45)49(58)50(59)53-22-16-15-19-38(53)51(60)66-42(33(4)25-37-20-21-39(54)43(27-37)63-9)28-40(55)32(3)24-35(6)47(57)48(65-11)46(56)34(5)23-30/h12-14,17-18,24,30,32-34,36-39,41-45,47-48,54,57,61H,15-16,19-23,25-29H2,1-11H3/b14-12+,17-13+,31-18+,35-24+/t30-,32-,33?,34-,36-,37+,38+,39-,41+,42+,43-,44+,45-,47+,48+,52-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against FKBP12


Bioorg Med Chem Lett 15: 5340-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.106
BindingDB Entry DOI: 10.7270/Q2V40TRJ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50174276
PNG
((1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S...)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@@H]1n1cnnn1 |c:14,33,t:29,31|
Show InChI InChI=1S/C52H79N5O12/c1-31-16-12-11-13-17-32(2)43(65-8)28-39-21-19-37(7)52(64,69-39)49(61)50(62)56-23-15-14-18-41(56)51(63)68-44(34(4)26-38-20-22-40(45(27-38)66-9)57-30-53-54-55-57)29-42(58)33(3)25-36(6)47(60)48(67-10)46(59)35(5)24-31/h11-13,16-17,25,30-31,33-35,37-41,43-45,47-48,60,64H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,32-17+,36-25+/t31-,33-,34-,35-,37-,38+,39+,40+,41+,43+,44+,45-,47-,48+,52-/m1/s1
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n/an/a 3.30n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against FKBP12


Bioorg Med Chem Lett 15: 5340-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.106
BindingDB Entry DOI: 10.7270/Q2V40TRJ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50174275
PNG
((1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S...)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@@H]1n1ncnn1 |c:14,33,t:29,31|
Show InChI InChI=1S/C52H79N5O12/c1-31-16-12-11-13-17-32(2)43(65-8)28-39-21-19-37(7)52(64,69-39)49(61)50(62)56-23-15-14-18-41(56)51(63)68-44(34(4)26-38-20-22-40(45(27-38)66-9)57-54-30-53-55-57)29-42(58)33(3)25-36(6)47(60)48(67-10)46(59)35(5)24-31/h11-13,16-17,25,30-31,33-35,37-41,43-45,47-48,60,64H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,32-17+,36-25+/t31-,33-,34-,35-,37-,38+,39+,40+,41+,43+,44+,45-,47-,48+,52-/m1/s1
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n/an/a 4.80n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against FKBP12


Bioorg Med Chem Lett 15: 5340-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.106
BindingDB Entry DOI: 10.7270/Q2V40TRJ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50174277
PNG
((1R,2R,4S)-4-[(2R)-2-[(1R,9S,15R,16E,18R,19R,21R,2...)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)C2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1OC(=O)N(C)OC |c:14,33,t:29,31|
Show InChI InChI=1S/C54H84N2O15/c1-32-18-14-13-15-19-33(2)44(65-9)30-40-23-21-38(7)54(64,71-40)50(60)51(61)56-25-17-16-20-41(56)52(62)69-45(31-42(57)34(3)27-37(6)48(59)49(67-11)47(58)36(5)26-32)35(4)28-39-22-24-43(46(29-39)66-10)70-53(63)55(8)68-12/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,59,64H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,33-19+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45?,46-,48-,49+,54-/m1/s1
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n/an/a 5.80n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against FKBP12


Bioorg Med Chem Lett 15: 5340-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.106
BindingDB Entry DOI: 10.7270/Q2V40TRJ
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM36511
PNG
(5-((2-Carboxy-1H-benzo[g]indol-1-yl)methyl)isoxazo...)
Show SMILES OC(=O)c1cc(Cn2c(cc3ccc4ccccc4c23)C(O)=O)on1
Show InChI InChI=1S/C18H12N2O5/c21-17(22)14-8-12(25-19-14)9-20-15(18(23)24)7-11-6-5-10-3-1-2-4-13(10)16(11)20/h1-8H,9H2,(H,21,22)(H,23,24)
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n/an/a 80n/an/an/an/a7.423



Novartis Institutes for Biomedical Research



Assay Description
A biophysical assay using NMR spectroscopy to identify fragments with higher binding affinity to human recombinant FPPS.


Nat Chem Biol 6: 660-6 (2010)


Article DOI: 10.1038/nchembio.421
BindingDB Entry DOI: 10.7270/Q2KP80HJ
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM36510
PNG
(1-(Carboxymethyl)-1H-benzo[g]indole-2-carboxylic a...)
Show SMILES OC(=O)Cn1c(cc2ccc3ccccc3c12)C(O)=O
Show InChI InChI=1S/C15H11NO4/c17-13(18)8-16-12(15(19)20)7-10-6-5-9-3-1-2-4-11(9)14(10)16/h1-7H,8H2,(H,17,18)(H,19,20)
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n/an/a 200n/an/an/an/a7.423



Novartis Institutes for Biomedical Research



Assay Description
A biophysical assay using NMR spectroscopy to identify fragments with higher binding affinity to human recombinant FPPS.


Nat Chem Biol 6: 660-6 (2010)


Article DOI: 10.1038/nchembio.421
BindingDB Entry DOI: 10.7270/Q2KP80HJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM36508
PNG
(3-(Carboxymethyl)-4,7-dichloro-1H-indole-2-carboxy...)
Show SMILES OC(=O)Cc1c([nH]c2c(Cl)ccc(Cl)c12)C(O)=O
Show InChI InChI=1S/C11H7Cl2NO4/c12-5-1-2-6(13)10-8(5)4(3-7(15)16)9(14-10)11(17)18/h1-2,14H,3H2,(H,15,16)(H,17,18)
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n/an/a 2.00E+3n/an/an/an/a7.423



Novartis Institutes for Biomedical Research



Assay Description
A biophysical assay using NMR spectroscopy to identify fragments with higher binding affinity to human recombinant FPPS.


Nat Chem Biol 6: 660-6 (2010)


Article DOI: 10.1038/nchembio.421
BindingDB Entry DOI: 10.7270/Q2KP80HJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM36509
PNG
(3-(Carboxymethyl)-5,7-dichloro-1H-indole-2-carboxy...)
Show SMILES OC(=O)Cc1c([nH]c2c(Cl)cc(Cl)cc12)C(O)=O
Show InChI InChI=1S/C11H7Cl2NO4/c12-4-1-5-6(3-8(15)16)10(11(17)18)14-9(5)7(13)2-4/h1-2,14H,3H2,(H,15,16)(H,17,18)
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n/an/a 6.00E+3n/an/an/an/a7.423



Novartis Institutes for Biomedical Research



Assay Description
A biophysical assay using NMR spectroscopy to identify fragments with higher binding affinity to human recombinant FPPS.


Nat Chem Biol 6: 660-6 (2010)


Article DOI: 10.1038/nchembio.421
BindingDB Entry DOI: 10.7270/Q2KP80HJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM36506
PNG
(2-(Naphtho[2,1-b]thiophen-1-yl)acetic acid, 7 | CI...)
Show SMILES OC(=O)Cc1csc2ccc3ccccc3c12
Show InChI InChI=1S/C14H10O2S/c15-13(16)7-10-8-17-12-6-5-9-3-1-2-4-11(9)14(10)12/h1-6,8H,7H2,(H,15,16)
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n/an/a 7.00E+3n/an/an/an/a7.423



Novartis Institutes for Biomedical Research



Assay Description
A biophysical assay using NMR spectroscopy to identify fragments with higher binding affinity to human recombinant FPPS.


Nat Chem Biol 6: 660-6 (2010)


Article DOI: 10.1038/nchembio.421
BindingDB Entry DOI: 10.7270/Q2KP80HJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM36505
PNG
(2-(3-Chlorobenzo[b]thiophen-2-yl)acetic acid, 6 | ...)
Show SMILES OC(=O)Cc1sc2ccccc2c1Cl
Show InChI InChI=1S/C10H7ClO2S/c11-10-6-3-1-2-4-7(6)14-8(10)5-9(12)13/h1-4H,5H2,(H,12,13)
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n/an/a 1.20E+4n/an/an/an/a7.423



Novartis Institutes for Biomedical Research



Assay Description
A biophysical assay using NMR spectroscopy to identify fragments with higher binding affinity to human recombinant FPPS.


Nat Chem Biol 6: 660-6 (2010)


Article DOI: 10.1038/nchembio.421
BindingDB Entry DOI: 10.7270/Q2KP80HJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50013689
PNG
(CHEMBL3264525)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3ccccc3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C22H18O8/c23-13-8-15(24)14-10-19(30-22(28)11-4-2-1-3-5-11)21(29-18(14)9-13)12-6-16(25)20(27)17(26)7-12/h1-9,19,21,23-27H,10H2/t19-,21-/m1/s1
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n/an/a 2.40E+4n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) by luciferase refolding assay


Bioorg Med Chem Lett 24: 2263-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.088
BindingDB Entry DOI: 10.7270/Q2RF5WK6
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50013693
PNG
(CHEMBL3264529)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)C3CCCCC3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C22H24O8/c23-13-8-15(24)14-10-19(30-22(28)11-4-2-1-3-5-11)21(29-18(14)9-13)12-6-16(25)20(27)17(26)7-12/h6-9,11,19,21,23-27H,1-5,10H2/t19-,21-/m1/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) by luciferase refolding assay


Bioorg Med Chem Lett 24: 2263-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.088
BindingDB Entry DOI: 10.7270/Q2RF5WK6
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50236531
PNG
((-)-gallocatechin gallate | (2R,3S)-5,7-dihydroxy-...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1
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n/an/a 3.40E+4n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) by luciferase refolding assay


Bioorg Med Chem Lett 24: 2263-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.088
BindingDB Entry DOI: 10.7270/Q2RF5WK6
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50013710
PNG
(CHEMBL1923070)
Show SMILES Oc1cc(cc(O)c1O)C(=O)O[C@@H]1Cc2ccccc2O[C@@H]1c1ccccc1 |r|
Show InChI InChI=1S/C22H18O6/c23-16-10-15(11-17(24)20(16)25)22(26)28-19-12-14-8-4-5-9-18(14)27-21(19)13-6-2-1-3-7-13/h1-11,19,21,23-25H,12H2/t19-,21-/m1/s1
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n/an/a 3.50E+4n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) by luciferase refolding assay


Bioorg Med Chem Lett 24: 2263-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.088
BindingDB Entry DOI: 10.7270/Q2RF5WK6
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50013690
PNG
(CHEMBL3264526)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3ccc(F)cc3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C22H17FO8/c23-12-3-1-10(2-4-12)22(29)31-19-9-14-15(25)7-13(24)8-18(14)30-21(19)11-5-16(26)20(28)17(27)6-11/h1-8,19,21,24-28H,9H2/t19-,21-/m1/s1
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n/an/a 4.10E+4n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) by luciferase refolding assay


Bioorg Med Chem Lett 24: 2263-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.088
BindingDB Entry DOI: 10.7270/Q2RF5WK6
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50013695
PNG
(CHEMBL3264531)
Show SMILES Oc1cc(O)c2C[C@@H](NS(=O)(=O)c3ccccc3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C21H19NO8S/c23-12-8-16(24)14-10-15(22-31(28,29)13-4-2-1-3-5-13)21(30-19(14)9-12)11-6-17(25)20(27)18(26)7-11/h1-9,15,21-27H,10H2/t15-,21-/m1/s1
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n/an/a 4.40E+4n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) by luciferase refolding assay


Bioorg Med Chem Lett 24: 2263-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.088
BindingDB Entry DOI: 10.7270/Q2RF5WK6
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM36507
PNG
((R)-1-(benzyloxycarbonyl)indoline-2-carboxylic aci...)
Show SMILES OC(=O)[C@H]1Cc2ccccc2N1C(=O)OCc1ccccc1
Show InChI InChI=1S/C17H15NO4/c19-16(20)15-10-13-8-4-5-9-14(13)18(15)17(21)22-11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,20)/t15-/m1/s1
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n/an/a 5.00E+4n/an/an/an/a7.423



Novartis Institutes for Biomedical Research



Assay Description
A biophysical assay using NMR spectroscopy to identify fragments with higher binding affinity to human recombinant FPPS.


Nat Chem Biol 6: 660-6 (2010)


Article DOI: 10.1038/nchembio.421
BindingDB Entry DOI: 10.7270/Q2KP80HJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50013691
PNG
(CHEMBL3264527)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3ccc(F)c(F)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C22H16F2O8/c23-13-2-1-9(3-14(13)24)22(30)32-19-8-12-15(26)6-11(25)7-18(12)31-21(19)10-4-16(27)20(29)17(28)5-10/h1-7,19,21,25-29H,8H2/t19-,21-/m1/s1
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n/an/a 5.80E+4n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) by luciferase refolding assay


Bioorg Med Chem Lett 24: 2263-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.088
BindingDB Entry DOI: 10.7270/Q2RF5WK6
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50013709
PNG
(CHEMBL3264541)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3ccccc3)[C@H](Oc2c1)c1ccccc1 |r|
Show InChI InChI=1S/C22H18O5/c23-16-11-18(24)17-13-20(27-22(25)15-9-5-2-6-10-15)21(26-19(17)12-16)14-7-3-1-4-8-14/h1-12,20-21,23-24H,13H2/t20-,21-/m1/s1
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n/an/a 6.30E+4n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) by luciferase refolding assay


Bioorg Med Chem Lett 24: 2263-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.088
BindingDB Entry DOI: 10.7270/Q2RF5WK6
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50013692
PNG
(CHEMBL3264528)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3ccncc3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C21H17NO8/c23-12-7-14(24)13-9-18(30-21(28)10-1-3-22-4-2-10)20(29-17(13)8-12)11-5-15(25)19(27)16(26)6-11/h1-8,18,20,23-27H,9H2/t18-,20-/m1/s1
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n/an/a 6.40E+4n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) by luciferase refolding assay


Bioorg Med Chem Lett 24: 2263-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.088
BindingDB Entry DOI: 10.7270/Q2RF5WK6
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50013700
PNG
(CHEMBL3264535)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)[C@@H]3CC[C@H](F)CC3)[C@H](Oc2c1)c1ccc(O)c(O)c1 |r,wU:11.10,14.14,wD:18.24,7.7,(-.5,-47.41,;.84,-48.18,;.84,-49.73,;2.17,-50.5,;2.17,-52.04,;3.5,-49.73,;4.84,-50.51,;6.19,-49.73,;7.52,-50.51,;7.51,-52.05,;6.18,-52.81,;8.84,-52.82,;8.83,-54.36,;10.16,-55.13,;11.5,-54.37,;12.83,-55.14,;11.5,-52.82,;10.17,-52.05,;6.19,-48.18,;4.84,-47.4,;3.5,-48.18,;2.17,-47.41,;7.52,-47.41,;8.85,-48.19,;10.19,-47.43,;10.19,-45.89,;11.53,-45.12,;8.85,-45.11,;8.85,-43.57,;7.52,-45.88,)|
Show InChI InChI=1S/C22H23FO7/c23-13-4-1-11(2-5-13)22(28)30-20-10-15-17(26)8-14(24)9-19(15)29-21(20)12-3-6-16(25)18(27)7-12/h3,6-9,11,13,20-21,24-27H,1-2,4-5,10H2/t11-,13+,20-,21-/m1/s1
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n/an/a 6.50E+4n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) by luciferase refolding assay


Bioorg Med Chem Lett 24: 2263-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.088
BindingDB Entry DOI: 10.7270/Q2RF5WK6
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50013701
PNG
(CHEMBL3264536)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)[C@H]3CC[C@H](F)CC3)[C@H](Oc2c1)c1ccc(O)c(O)c1 |r,wU:11.10,wD:18.24,7.7,14.14,(11.85,-47.98,;13.19,-48.75,;13.19,-50.29,;14.52,-51.07,;14.52,-52.61,;15.85,-50.3,;17.19,-51.07,;18.54,-50.3,;19.87,-51.08,;19.86,-52.62,;18.53,-53.38,;21.2,-53.39,;22.52,-52.62,;23.85,-53.39,;23.85,-54.94,;25.18,-55.71,;22.51,-55.7,;21.18,-54.93,;18.54,-48.75,;17.19,-47.96,;15.85,-48.74,;14.52,-47.98,;19.87,-47.98,;21.2,-48.76,;22.54,-48,;22.54,-46.45,;23.88,-45.69,;21.2,-45.68,;21.2,-44.14,;19.87,-46.45,)|
Show InChI InChI=1S/C22H23FO7/c23-13-4-1-11(2-5-13)22(28)30-20-10-15-17(26)8-14(24)9-19(15)29-21(20)12-3-6-16(25)18(27)7-12/h3,6-9,11,13,20-21,24-27H,1-2,4-5,10H2/t11-,13-,20-,21-/m1/s1
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n/an/a 6.90E+4n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) by luciferase refolding assay


Bioorg Med Chem Lett 24: 2263-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.088
BindingDB Entry DOI: 10.7270/Q2RF5WK6
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50013694
PNG
(CHEMBL3264530)
Show SMILES Oc1cc(O)c2C[C@@H](NC(=O)c3ccccc3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C22H19NO7/c24-13-8-16(25)14-10-15(23-22(29)11-4-2-1-3-5-11)21(30-19(14)9-13)12-6-17(26)20(28)18(27)7-12/h1-9,15,21,24-28H,10H2,(H,23,29)/t15-,21-/m1/s1
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n/an/a 7.50E+4n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) by luciferase refolding assay


Bioorg Med Chem Lett 24: 2263-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.088
BindingDB Entry DOI: 10.7270/Q2RF5WK6
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM36504
PNG
(2-(4-Chlorobenzo[b]thiophen-2-yl)propanoic acid, 5...)
Show SMILES CC(C(O)=O)c1cc2c(Cl)cccc2s1
Show InChI InChI=1S/C11H9ClO2S/c1-6(11(13)14)10-5-7-8(12)3-2-4-9(7)15-10/h2-6H,1H3,(H,13,14)
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n/an/a 8.00E+4n/an/an/an/a7.423



Novartis Institutes for Biomedical Research



Assay Description
A biophysical assay using NMR spectroscopy to identify fragments with higher binding affinity to human recombinant FPPS.


Nat Chem Biol 6: 660-6 (2010)


Article DOI: 10.1038/nchembio.421
BindingDB Entry DOI: 10.7270/Q2KP80HJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50013704
PNG
(CHEMBL3264537)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)C3CCCCC3)[C@H](Oc2c1)c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C22H24O7/c23-14-9-17(25)15-11-20(29-22(27)12-4-2-1-3-5-12)21(28-19(15)10-14)13-6-7-16(24)18(26)8-13/h6-10,12,20-21,23-26H,1-5,11H2/t20-,21-/m1/s1
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n/an/a 8.10E+4n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) by luciferase refolding assay


Bioorg Med Chem Lett 24: 2263-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.088
BindingDB Entry DOI: 10.7270/Q2RF5WK6
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50013696
PNG
(CHEMBL3264532)
Show SMILES Oc1cc(O)c2C[C@H](OC(=O)C3CCCCC3)[C@H](Oc2c1)c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C22H24O7/c23-14-9-17(25)15-11-20(29-22(27)12-4-2-1-3-5-12)21(28-19(15)10-14)13-6-7-16(24)18(26)8-13/h6-10,12,20-21,23-26H,1-5,11H2/t20-,21+/m0/s1
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n/an/a 9.80E+4n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) by luciferase refolding assay


Bioorg Med Chem Lett 24: 2263-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.088
BindingDB Entry DOI: 10.7270/Q2RF5WK6
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50013697
PNG
(CHEMBL3264533)
Show SMILES Oc1cc(O)c2C[C@H](OC(=O)c3ccccc3)[C@H](Oc2c1)c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C22H18O7/c23-14-9-17(25)15-11-20(29-22(27)12-4-2-1-3-5-12)21(28-19(15)10-14)13-6-7-16(24)18(26)8-13/h1-10,20-21,23-26H,11H2/t20-,21+/m0/s1
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n/an/a 1.10E+5n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) by luciferase refolding assay


Bioorg Med Chem Lett 24: 2263-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.088
BindingDB Entry DOI: 10.7270/Q2RF5WK6
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50013713
PNG
(CHEMBL3264542)
Show SMILES Oc1cc(O)c2C[C@H](OC(=O)c3ccccc3)[C@H](Oc2c1)c1ccccc1 |r|
Show InChI InChI=1S/C22H18O5/c23-16-11-18(24)17-13-20(27-22(25)15-9-5-2-6-10-15)21(26-19(17)12-16)14-7-3-1-4-8-14/h1-12,20-21,23-24H,13H2/t20-,21+/m0/s1
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n/an/a 1.20E+5n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) by luciferase refolding assay


Bioorg Med Chem Lett 24: 2263-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.088
BindingDB Entry DOI: 10.7270/Q2RF5WK6
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50013714
PNG
(CHEMBL3264543)
Show SMILES Oc1cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1ccccc1 |r|
Show InChI InChI=1S/C22H18O8/c23-13-8-15(24)14-10-19(21(29-18(14)9-13)11-4-2-1-3-5-11)30-22(28)12-6-16(25)20(27)17(26)7-12/h1-9,19,21,23-27H,10H2/t19-,21+/m0/s1
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n/an/a 1.50E+5n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) by luciferase refolding assay


Bioorg Med Chem Lett 24: 2263-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.088
BindingDB Entry DOI: 10.7270/Q2RF5WK6
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50070942
PNG
((-)-Epigallocatechin gallate | (-)-Epigallocatechi...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
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n/an/a 1.55E+5n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) by luciferase refolding assay


Bioorg Med Chem Lett 24: 2263-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.088
BindingDB Entry DOI: 10.7270/Q2RF5WK6
More data for this
Ligand-Target Pair
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