Found 41 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347503
(RADICICOL)Show SMILES C[C@@H]1C[C@@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |r,w:9.10,7.8| Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/t9-,14-,15+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM15372
(3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-meth...)Show SMILES CCNC(=O)c1[nH]nc(c1-c1ccc(OC)cc1)-c1cc(Cl)c(O)cc1O Show InChI InChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM15359
((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-...)Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CC=C |r,w:16.16,38.39,t:28| Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-12,15-17,19,24-25,27,29,35-37H,1,13-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9?,18-10?,20-15+,33-12?/t17-,19+,24+,25+,27-,29+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347494
(CHEMBL1801577 | hsp90_41)Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3ccccc3)cc2[nH]c1=O |(12.4,-9.97,;11.94,-11.44,;10.43,-11.77,;9.97,-13.24,;8.47,-13.57,;11,-14.36,;12.51,-14.04,;12.98,-12.58,;14.48,-12.25,;10.53,-15.83,;9.07,-16.31,;7.74,-15.55,;6.41,-16.32,;6.41,-17.87,;5.07,-18.63,;3.74,-17.86,;3.73,-16.32,;4.5,-14.98,;5.27,-16.31,;2.41,-15.55,;2.42,-14.01,;1.08,-13.24,;-.25,-14.01,;-.25,-15.56,;1.08,-16.32,;7.74,-18.64,;9.08,-17.86,;10.55,-18.32,;11.45,-17.07,;12.99,-17.06,)| Show InChI InChI=1S/C20H16ClN3O5S/c21-14-9-17(19(26)10-18(14)25)24-16-7-6-12(8-15(16)23-20(24)27)11-22-30(28,29)13-4-2-1-3-5-13/h1-10,22,25-26H,11H2,(H,23,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347495
(CHEMBL1801578 | hsp90_39)Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3cccc4ccccc34)cc2[nH]c1=O |(43.41,-31.6,;42.94,-33.07,;41.43,-33.41,;40.97,-34.87,;39.47,-35.21,;42,-36,;43.51,-35.68,;43.98,-34.21,;45.48,-33.88,;41.54,-37.46,;40.07,-37.95,;38.74,-37.18,;37.41,-37.96,;37.41,-39.5,;36.07,-40.27,;34.74,-39.5,;34.74,-37.96,;35.13,-36.46,;36.22,-38,;33.41,-37.19,;32.08,-37.96,;30.75,-37.19,;30.75,-35.64,;32.08,-34.87,;32.09,-33.35,;33.41,-32.58,;34.74,-33.36,;34.74,-34.89,;33.41,-35.65,;38.74,-40.27,;40.08,-39.49,;41.55,-39.96,;42.45,-38.71,;43.99,-38.7,)| Show InChI InChI=1S/C24H18ClN3O5S/c25-17-11-20(22(30)12-21(17)29)28-19-9-8-14(10-18(19)27-24(28)31)13-26-34(32,33)23-7-3-5-15-4-1-2-6-16(15)23/h1-12,26,29-30H,13H2,(H,27,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347506
(CHEMBL1801575)Show SMILES CCNC(=O)NCc1ccc2n(-c3cc(Cl)c(O)cc3O)c(=O)[nH]c2c1 |(-12.77,-43.35,;-12.77,-41.81,;-11.45,-41.04,;-11.45,-39.5,;-12.77,-38.73,;-10.1,-38.74,;-8.77,-39.51,;-7.43,-38.74,;-7.43,-37.19,;-6.1,-36.42,;-4.77,-37.19,;-3.3,-36.7,;-2.83,-35.23,;-1.33,-34.91,;-.86,-33.45,;.65,-33.12,;-1.9,-32.31,;-1.43,-30.84,;-3.41,-32.64,;-3.87,-34.11,;-5.37,-34.44,;-2.39,-37.94,;-.85,-37.93,;-3.29,-39.2,;-4.76,-38.73,;-6.1,-39.51,)| Show InChI InChI=1S/C17H17ClN4O4/c1-2-19-16(25)20-8-9-3-4-12-11(5-9)21-17(26)22(12)13-6-10(18)14(23)7-15(13)24/h3-7,23-24H,2,8H2,1H3,(H,21,26)(H2,19,20,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 33 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347504
(CHEMBL1801572)Show SMILES CC(=O)NCc1ccc2n(-c3cc(Cl)c(O)cc3O)c(=O)[nH]c2c1 |(.86,-25.99,;2.19,-26.76,;2.19,-28.3,;3.53,-25.99,;4.86,-26.76,;6.19,-25.99,;6.2,-24.45,;7.53,-23.67,;8.86,-24.44,;10.32,-23.95,;10.79,-22.49,;12.3,-22.17,;12.77,-20.7,;14.27,-20.37,;11.73,-19.56,;12.2,-18.09,;10.22,-19.9,;9.76,-21.36,;8.26,-21.7,;11.24,-25.2,;12.78,-25.19,;10.34,-26.45,;8.87,-25.98,;7.53,-26.76,)| Show InChI InChI=1S/C16H14ClN3O4/c1-8(21)18-7-9-2-3-12-11(4-9)19-16(24)20(12)13-5-10(17)14(22)6-15(13)23/h2-6,22-23H,7H2,1H3,(H,18,21)(H,19,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347496
(CHEMBL1801579)Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3ccc4ccccc4c3)cc2[nH]c1=O |(18.43,-41.71,;17.96,-43.18,;16.45,-43.52,;15.99,-44.98,;14.49,-45.32,;17.02,-46.11,;18.53,-45.79,;19,-44.32,;20.5,-43.99,;16.55,-47.57,;15.09,-48.06,;13.76,-47.3,;12.43,-48.07,;12.42,-49.61,;11.09,-50.38,;9.76,-49.61,;9.76,-48.07,;10.15,-46.57,;11.3,-48,;8.42,-47.3,;7.1,-48.07,;5.77,-47.3,;5.77,-45.76,;4.44,-44.99,;4.44,-43.46,;5.78,-42.68,;7.11,-43.46,;7.1,-44.99,;8.43,-45.76,;13.76,-50.38,;15.1,-49.6,;16.57,-50.07,;17.47,-48.82,;19.01,-48.81,)| Show InChI InChI=1S/C24H18ClN3O5S/c25-18-11-21(23(30)12-22(18)29)28-20-8-5-14(9-19(20)27-24(28)31)13-26-34(32,33)17-7-6-15-3-1-2-4-16(15)10-17/h1-12,26,29-30H,13H2,(H,27,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 47 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347492
(CHEMBL1801574)Show SMILES CS(=O)(=O)NCc1ccc2n(-c3cc(Cl)c(O)cc3O)c(=O)[nH]c2c1 |(31.19,-23.25,;32.52,-24.02,;32.91,-22.53,;34.12,-23.89,;32.52,-25.56,;33.85,-26.33,;35.18,-25.56,;35.19,-24.02,;36.51,-23.25,;37.85,-24.01,;39.31,-23.53,;39.78,-22.06,;41.29,-21.74,;41.75,-20.28,;43.26,-19.95,;40.72,-19.14,;41.18,-17.67,;39.21,-19.47,;38.75,-20.94,;37.24,-21.27,;40.23,-24.77,;41.77,-24.76,;39.33,-26.02,;37.86,-25.55,;36.52,-26.33,)| Show InChI InChI=1S/C15H14ClN3O5S/c1-25(23,24)17-7-8-2-3-11-10(4-8)18-15(22)19(11)12-5-9(16)13(20)6-14(12)21/h2-6,17,20-21H,7H2,1H3,(H,18,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347501
(CHEMBL1802337)Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccccc2[nH]c1=O |(-3.04,-5.92,;-3.78,-7.27,;-5.32,-7.3,;-6.06,-8.65,;-7.59,-8.69,;-5.26,-9.96,;-3.72,-9.93,;-2.98,-8.58,;-1.44,-8.55,;-6,-11.31,;-7.47,-11.78,;-8.8,-11.02,;-10.13,-11.79,;-10.13,-13.33,;-8.8,-14.1,;-7.47,-13.33,;-6,-13.8,;-5.1,-12.55,;-3.56,-12.55,)| Show InChI InChI=1S/C13H9ClN2O3/c14-7-5-10(12(18)6-11(7)17)16-9-4-2-1-3-8(9)15-13(16)19/h1-6,17-18H,(H,15,19) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 54 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347493
(CHEMBL1801576 | hsp90_33)Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNC(=O)Nc3ccccc3)cc2[nH]c1=O |(12.44,-30.5,;11.98,-31.97,;10.47,-32.31,;10.01,-33.77,;8.5,-34.11,;11.04,-34.9,;12.55,-34.58,;13.02,-33.11,;14.52,-32.78,;10.57,-36.36,;9.11,-36.85,;7.77,-36.09,;6.44,-36.86,;6.44,-38.4,;5.11,-39.17,;3.78,-38.4,;2.44,-39.17,;1.11,-38.4,;2.44,-40.71,;1.11,-41.48,;-.23,-40.7,;-1.56,-41.47,;-1.56,-43.01,;-.22,-43.78,;1.11,-43.01,;7.78,-39.17,;9.12,-38.39,;10.59,-38.86,;11.49,-37.61,;13.03,-37.6,)| Show InChI InChI=1S/C21H17ClN4O4/c22-14-9-17(19(28)10-18(14)27)26-16-7-6-12(8-15(16)25-21(26)30)11-23-20(29)24-13-4-2-1-3-5-13/h1-10,27-28H,11H2,(H,25,30)(H2,23,24,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 60 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347505
(CHEMBL1801573 | hsp90_31)Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNC(=O)c3ccccc3)cc2[nH]c1=O |(15.02,-4.67,;14.56,-6.13,;13.05,-6.47,;12.59,-7.94,;11.08,-8.27,;13.62,-9.06,;15.13,-8.74,;15.6,-7.27,;17.1,-6.95,;13.15,-10.53,;11.69,-11.01,;10.35,-10.25,;9.03,-11.02,;9.02,-12.56,;7.69,-13.33,;6.36,-12.56,;6.36,-11.02,;7.69,-10.25,;5.02,-10.25,;5.03,-8.71,;3.7,-7.94,;2.37,-8.71,;2.37,-10.26,;3.7,-11.02,;10.36,-13.33,;11.7,-12.56,;13.17,-13.02,;14.07,-11.77,;15.61,-11.76,)| Show InChI InChI=1S/C21H16ClN3O4/c22-14-9-17(19(27)10-18(14)26)25-16-7-6-12(8-15(16)24-21(25)29)11-23-20(28)13-4-2-1-3-5-13/h1-10,26-27H,11H2,(H,23,28)(H,24,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 72 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347499
(CHEMBL1802335 | hsp90_4)Show SMILES Oc1ccc(c(O)c1)-n1c2ccccc2[nH]c1=O |(25.15,6.34,;24.41,4.99,;25.21,3.67,;24.47,2.33,;22.92,2.3,;22.13,3.6,;20.59,3.57,;22.86,4.95,;22.18,.95,;20.72,.47,;19.38,1.24,;18.06,.47,;18.05,-1.08,;19.39,-1.85,;20.72,-1.07,;22.19,-1.54,;23.09,-.3,;24.63,-.3,)| Show InChI InChI=1S/C13H10N2O3/c16-8-5-6-11(12(17)7-8)15-10-4-2-1-3-9(10)14-13(15)18/h1-7,16-17H,(H,14,18) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 220 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347503
(RADICICOL)Show SMILES C[C@@H]1C[C@@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |r,w:9.10,7.8| Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/t9-,14-,15+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 530 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347495
(CHEMBL1801578 | hsp90_39)Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3cccc4ccccc34)cc2[nH]c1=O |(43.41,-31.6,;42.94,-33.07,;41.43,-33.41,;40.97,-34.87,;39.47,-35.21,;42,-36,;43.51,-35.68,;43.98,-34.21,;45.48,-33.88,;41.54,-37.46,;40.07,-37.95,;38.74,-37.18,;37.41,-37.96,;37.41,-39.5,;36.07,-40.27,;34.74,-39.5,;34.74,-37.96,;35.13,-36.46,;36.22,-38,;33.41,-37.19,;32.08,-37.96,;30.75,-37.19,;30.75,-35.64,;32.08,-34.87,;32.09,-33.35,;33.41,-32.58,;34.74,-33.36,;34.74,-34.89,;33.41,-35.65,;38.74,-40.27,;40.08,-39.49,;41.55,-39.96,;42.45,-38.71,;43.99,-38.7,)| Show InChI InChI=1S/C24H18ClN3O5S/c25-17-11-20(22(30)12-21(17)29)28-19-9-8-14(10-18(19)27-24(28)31)13-26-34(32,33)23-7-3-5-15-4-1-2-6-16(15)23/h1-12,26,29-30H,13H2,(H,27,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 550 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM15372
(3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-meth...)Show SMILES CCNC(=O)c1[nH]nc(c1-c1ccc(OC)cc1)-c1cc(Cl)c(O)cc1O Show InChI InChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 880 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347496
(CHEMBL1801579)Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3ccc4ccccc4c3)cc2[nH]c1=O |(18.43,-41.71,;17.96,-43.18,;16.45,-43.52,;15.99,-44.98,;14.49,-45.32,;17.02,-46.11,;18.53,-45.79,;19,-44.32,;20.5,-43.99,;16.55,-47.57,;15.09,-48.06,;13.76,-47.3,;12.43,-48.07,;12.42,-49.61,;11.09,-50.38,;9.76,-49.61,;9.76,-48.07,;10.15,-46.57,;11.3,-48,;8.42,-47.3,;7.1,-48.07,;5.77,-47.3,;5.77,-45.76,;4.44,-44.99,;4.44,-43.46,;5.78,-42.68,;7.11,-43.46,;7.1,-44.99,;8.43,-45.76,;13.76,-50.38,;15.1,-49.6,;16.57,-50.07,;17.47,-48.82,;19.01,-48.81,)| Show InChI InChI=1S/C24H18ClN3O5S/c25-18-11-21(23(30)12-22(18)29)28-20-8-5-14(9-19(20)27-24(28)31)13-26-34(32,33)17-7-6-15-3-1-2-4-16(15)10-17/h1-12,26,29-30H,13H2,(H,27,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.14E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347498
(CHEMBL1802334 | hsp90_2)Show SMILES Oc1ccc(cc1-n1c2ccccc2[nH]c1=O)C(F)(F)F |(7.68,3.66,;9.22,3.7,;9.95,5.05,;11.5,5.09,;12.3,3.77,;11.56,2.42,;10.01,2.39,;9.27,1.04,;7.8,.57,;6.47,1.33,;5.14,.56,;5.14,-.98,;6.47,-1.75,;7.81,-.98,;9.27,-1.45,;10.18,-.2,;11.72,-.2,;13.83,3.8,;14.63,2.48,;14.57,5.15,;15.37,3.8,)| Show InChI InChI=1S/C14H9F3N2O2/c15-14(16,17)8-5-6-12(20)11(7-8)19-10-4-2-1-3-9(10)18-13(19)21/h1-7,20H,(H,18,21) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.32E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347502
(CHEMBL1802338)Show SMILES Oc1cc(c(O)cc1Cl)-n1c2ccccc2[nH]c1=O |(9.18,-9.31,;7.64,-9.35,;6.9,-10.69,;5.35,-10.72,;4.56,-9.41,;3.02,-9.45,;5.3,-8.07,;6.84,-8.03,;7.58,-6.68,;4.62,-12.07,;3.15,-12.55,;1.81,-11.78,;.49,-12.55,;.48,-14.1,;1.82,-14.87,;3.15,-14.09,;4.62,-14.56,;5.52,-13.32,;7.06,-13.32,)| Show InChI InChI=1S/C13H9ClN2O3/c14-7-5-12(18)10(6-11(7)17)16-9-4-2-1-3-8(9)15-13(16)19/h1-6,17-18H,(H,15,19) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.53E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347497
(CHEMBL384903)Show SMILES Oc1ccc(cc1-n1c2ccc(cc2[nH]c1=O)C(F)(F)F)C(F)(F)F |(19.17,-33.76,;20.68,-34.08,;21.16,-35.54,;22.67,-35.85,;23.69,-34.69,;23.2,-33.23,;21.7,-32.94,;21.22,-31.47,;19.75,-31.01,;18.41,-31.79,;17.08,-31.01,;17.08,-29.47,;18.41,-28.7,;19.74,-29.46,;21.21,-28.98,;22.12,-30.22,;23.66,-30.22,;15.74,-28.7,;14.4,-27.93,;16.51,-27.37,;14.98,-30.04,;25.2,-35,;26.69,-35.39,;25.55,-33.5,;24.86,-36.5,)| Show InChI InChI=1S/C15H8F6N2O2/c16-14(17,18)7-1-3-10-9(5-7)22-13(25)23(10)11-6-8(15(19,20)21)2-4-12(11)24/h1-6,24H,(H,22,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 3.32E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347494
(CHEMBL1801577 | hsp90_41)Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3ccccc3)cc2[nH]c1=O |(12.4,-9.97,;11.94,-11.44,;10.43,-11.77,;9.97,-13.24,;8.47,-13.57,;11,-14.36,;12.51,-14.04,;12.98,-12.58,;14.48,-12.25,;10.53,-15.83,;9.07,-16.31,;7.74,-15.55,;6.41,-16.32,;6.41,-17.87,;5.07,-18.63,;3.74,-17.86,;3.73,-16.32,;4.5,-14.98,;5.27,-16.31,;2.41,-15.55,;2.42,-14.01,;1.08,-13.24,;-.25,-14.01,;-.25,-15.56,;1.08,-16.32,;7.74,-18.64,;9.08,-17.86,;10.55,-18.32,;11.45,-17.07,;12.99,-17.06,)| Show InChI InChI=1S/C20H16ClN3O5S/c21-14-9-17(19(26)10-18(14)25)24-16-7-6-12(8-15(16)23-20(24)27)11-22-30(28,29)13-4-2-1-3-5-13/h1-10,22,25-26H,11H2,(H,23,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.42E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM15359
((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-...)Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CC=C |r,w:16.16,38.39,t:28| Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-12,15-17,19,24-25,27,29,35-37H,1,13-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9?,18-10?,20-15+,33-12?/t17-,19+,24+,25+,27-,29+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 9.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347506
(CHEMBL1801575)Show SMILES CCNC(=O)NCc1ccc2n(-c3cc(Cl)c(O)cc3O)c(=O)[nH]c2c1 |(-12.77,-43.35,;-12.77,-41.81,;-11.45,-41.04,;-11.45,-39.5,;-12.77,-38.73,;-10.1,-38.74,;-8.77,-39.51,;-7.43,-38.74,;-7.43,-37.19,;-6.1,-36.42,;-4.77,-37.19,;-3.3,-36.7,;-2.83,-35.23,;-1.33,-34.91,;-.86,-33.45,;.65,-33.12,;-1.9,-32.31,;-1.43,-30.84,;-3.41,-32.64,;-3.87,-34.11,;-5.37,-34.44,;-2.39,-37.94,;-.85,-37.93,;-3.29,-39.2,;-4.76,-38.73,;-6.1,-39.51,)| Show InChI InChI=1S/C17H17ClN4O4/c1-2-19-16(25)20-8-9-3-4-12-11(5-9)21-17(26)22(12)13-6-10(18)14(23)7-15(13)24/h3-7,23-24H,2,8H2,1H3,(H,21,26)(H2,19,20,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.42E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347501
(CHEMBL1802337)Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccccc2[nH]c1=O |(-3.04,-5.92,;-3.78,-7.27,;-5.32,-7.3,;-6.06,-8.65,;-7.59,-8.69,;-5.26,-9.96,;-3.72,-9.93,;-2.98,-8.58,;-1.44,-8.55,;-6,-11.31,;-7.47,-11.78,;-8.8,-11.02,;-10.13,-11.79,;-10.13,-13.33,;-8.8,-14.1,;-7.47,-13.33,;-6,-13.8,;-5.1,-12.55,;-3.56,-12.55,)| Show InChI InChI=1S/C13H9ClN2O3/c14-7-5-10(12(18)6-11(7)17)16-9-4-2-1-3-8(9)15-13(16)19/h1-6,17-18H,(H,15,19) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.52E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347493
(CHEMBL1801576 | hsp90_33)Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNC(=O)Nc3ccccc3)cc2[nH]c1=O |(12.44,-30.5,;11.98,-31.97,;10.47,-32.31,;10.01,-33.77,;8.5,-34.11,;11.04,-34.9,;12.55,-34.58,;13.02,-33.11,;14.52,-32.78,;10.57,-36.36,;9.11,-36.85,;7.77,-36.09,;6.44,-36.86,;6.44,-38.4,;5.11,-39.17,;3.78,-38.4,;2.44,-39.17,;1.11,-38.4,;2.44,-40.71,;1.11,-41.48,;-.23,-40.7,;-1.56,-41.47,;-1.56,-43.01,;-.22,-43.78,;1.11,-43.01,;7.78,-39.17,;9.12,-38.39,;10.59,-38.86,;11.49,-37.61,;13.03,-37.6,)| Show InChI InChI=1S/C21H17ClN4O4/c22-14-9-17(19(28)10-18(14)27)26-16-7-6-12(8-15(16)25-21(26)30)11-23-20(29)24-13-4-2-1-3-5-13/h1-10,27-28H,11H2,(H,25,30)(H2,23,24,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.54E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347505
(CHEMBL1801573 | hsp90_31)Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNC(=O)c3ccccc3)cc2[nH]c1=O |(15.02,-4.67,;14.56,-6.13,;13.05,-6.47,;12.59,-7.94,;11.08,-8.27,;13.62,-9.06,;15.13,-8.74,;15.6,-7.27,;17.1,-6.95,;13.15,-10.53,;11.69,-11.01,;10.35,-10.25,;9.03,-11.02,;9.02,-12.56,;7.69,-13.33,;6.36,-12.56,;6.36,-11.02,;7.69,-10.25,;5.02,-10.25,;5.03,-8.71,;3.7,-7.94,;2.37,-8.71,;2.37,-10.26,;3.7,-11.02,;10.36,-13.33,;11.7,-12.56,;13.17,-13.02,;14.07,-11.77,;15.61,-11.76,)| Show InChI InChI=1S/C21H16ClN3O4/c22-14-9-17(19(27)10-18(14)26)25-16-7-6-12(8-15(16)24-21(25)29)11-23-20(28)13-4-2-1-3-5-13/h1-10,26-27H,11H2,(H,23,28)(H,24,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.29E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347504
(CHEMBL1801572)Show SMILES CC(=O)NCc1ccc2n(-c3cc(Cl)c(O)cc3O)c(=O)[nH]c2c1 |(.86,-25.99,;2.19,-26.76,;2.19,-28.3,;3.53,-25.99,;4.86,-26.76,;6.19,-25.99,;6.2,-24.45,;7.53,-23.67,;8.86,-24.44,;10.32,-23.95,;10.79,-22.49,;12.3,-22.17,;12.77,-20.7,;14.27,-20.37,;11.73,-19.56,;12.2,-18.09,;10.22,-19.9,;9.76,-21.36,;8.26,-21.7,;11.24,-25.2,;12.78,-25.19,;10.34,-26.45,;8.87,-25.98,;7.53,-26.76,)| Show InChI InChI=1S/C16H14ClN3O4/c1-8(21)18-7-9-2-3-12-11(4-9)19-16(24)20(12)13-5-10(17)14(22)6-15(13)23/h2-6,22-23H,7H2,1H3,(H,18,21)(H,19,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.48E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347492
(CHEMBL1801574)Show SMILES CS(=O)(=O)NCc1ccc2n(-c3cc(Cl)c(O)cc3O)c(=O)[nH]c2c1 |(31.19,-23.25,;32.52,-24.02,;32.91,-22.53,;34.12,-23.89,;32.52,-25.56,;33.85,-26.33,;35.18,-25.56,;35.19,-24.02,;36.51,-23.25,;37.85,-24.01,;39.31,-23.53,;39.78,-22.06,;41.29,-21.74,;41.75,-20.28,;43.26,-19.95,;40.72,-19.14,;41.18,-17.67,;39.21,-19.47,;38.75,-20.94,;37.24,-21.27,;40.23,-24.77,;41.77,-24.76,;39.33,-26.02,;37.86,-25.55,;36.52,-26.33,)| Show InChI InChI=1S/C15H14ClN3O5S/c1-25(23,24)17-7-8-2-3-11-10(4-8)18-15(22)19(11)12-5-9(16)13(20)6-14(12)21/h2-6,17,20-21H,7H2,1H3,(H,18,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.52E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347500
(CHEMBL1802336 | hsp90_5)Show SMILES Oc1ccc(O)c(c1)-n1c2ccccc2[nH]c1=O |(39.34,4.23,;37.8,4.2,;37,5.52,;35.45,5.48,;34.72,4.13,;33.18,4.1,;35.51,2.83,;37.06,2.85,;34.77,1.48,;33.31,1,;31.97,1.76,;30.65,.99,;30.64,-.55,;31.98,-1.32,;33.31,-.54,;34.77,-1.02,;35.68,.23,;37.22,.23,)| Show InChI InChI=1S/C13H10N2O3/c16-8-5-6-12(17)11(7-8)15-10-4-2-1-3-9(10)14-13(15)18/h1-7,16-17H,(H,14,18) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.49E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347497
(CHEMBL384903)Show SMILES Oc1ccc(cc1-n1c2ccc(cc2[nH]c1=O)C(F)(F)F)C(F)(F)F |(19.17,-33.76,;20.68,-34.08,;21.16,-35.54,;22.67,-35.85,;23.69,-34.69,;23.2,-33.23,;21.7,-32.94,;21.22,-31.47,;19.75,-31.01,;18.41,-31.79,;17.08,-31.01,;17.08,-29.47,;18.41,-28.7,;19.74,-29.46,;21.21,-28.98,;22.12,-30.22,;23.66,-30.22,;15.74,-28.7,;14.4,-27.93,;16.51,-27.37,;14.98,-30.04,;25.2,-35,;26.69,-35.39,;25.55,-33.5,;24.86,-36.5,)| Show InChI InChI=1S/C15H8F6N2O2/c16-14(17,18)7-1-3-10-9(5-7)22-13(25)23(10)11-6-8(15(19,20)21)2-4-12(11)24/h1-6,24H,(H,22,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 8.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347499
(CHEMBL1802335 | hsp90_4)Show SMILES Oc1ccc(c(O)c1)-n1c2ccccc2[nH]c1=O |(25.15,6.34,;24.41,4.99,;25.21,3.67,;24.47,2.33,;22.92,2.3,;22.13,3.6,;20.59,3.57,;22.86,4.95,;22.18,.95,;20.72,.47,;19.38,1.24,;18.06,.47,;18.05,-1.08,;19.39,-1.85,;20.72,-1.07,;22.19,-1.54,;23.09,-.3,;24.63,-.3,)| Show InChI InChI=1S/C13H10N2O3/c16-8-5-6-11(12(17)7-8)15-10-4-2-1-3-9(10)14-13(15)18/h1-7,16-17H,(H,14,18) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 8.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347498
(CHEMBL1802334 | hsp90_2)Show SMILES Oc1ccc(cc1-n1c2ccccc2[nH]c1=O)C(F)(F)F |(7.68,3.66,;9.22,3.7,;9.95,5.05,;11.5,5.09,;12.3,3.77,;11.56,2.42,;10.01,2.39,;9.27,1.04,;7.8,.57,;6.47,1.33,;5.14,.56,;5.14,-.98,;6.47,-1.75,;7.81,-.98,;9.27,-1.45,;10.18,-.2,;11.72,-.2,;13.83,3.8,;14.63,2.48,;14.57,5.15,;15.37,3.8,)| Show InChI InChI=1S/C14H9F3N2O2/c15-14(16,17)8-5-6-12(20)11(7-8)19-10-4-2-1-3-9(10)18-13(19)21/h1-7,20H,(H,18,21) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.27E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347502
(CHEMBL1802338)Show SMILES Oc1cc(c(O)cc1Cl)-n1c2ccccc2[nH]c1=O |(9.18,-9.31,;7.64,-9.35,;6.9,-10.69,;5.35,-10.72,;4.56,-9.41,;3.02,-9.45,;5.3,-8.07,;6.84,-8.03,;7.58,-6.68,;4.62,-12.07,;3.15,-12.55,;1.81,-11.78,;.49,-12.55,;.48,-14.1,;1.82,-14.87,;3.15,-14.09,;4.62,-14.56,;5.52,-13.32,;7.06,-13.32,)| Show InChI InChI=1S/C13H9ClN2O3/c14-7-5-12(18)10(6-11(7)17)16-9-4-2-1-3-8(9)15-13(16)19/h1-6,17-18H,(H,15,19) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347500
(CHEMBL1802336 | hsp90_5)Show SMILES Oc1ccc(O)c(c1)-n1c2ccccc2[nH]c1=O |(39.34,4.23,;37.8,4.2,;37,5.52,;35.45,5.48,;34.72,4.13,;33.18,4.1,;35.51,2.83,;37.06,2.85,;34.77,1.48,;33.31,1,;31.97,1.76,;30.65,.99,;30.64,-.55,;31.98,-1.32,;33.31,-.54,;34.77,-1.02,;35.68,.23,;37.22,.23,)| Show InChI InChI=1S/C13H10N2O3/c16-8-5-6-12(17)11(7-8)15-10-4-2-1-3-9(10)14-13(15)18/h1-7,16-17H,(H,14,18) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM15359
((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-...)Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CC=C |r,w:16.16,38.39,t:28| Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-12,15-17,19,24-25,27,29,35-37H,1,13-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9?,18-10?,20-15+,33-12?/t17-,19+,24+,25+,27-,29+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 120 | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90alpha in human H1299 cells assessed as HIF-1alpha degradation by luciferase reporter assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM15359
((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-...)Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CC=C |r,w:16.16,38.39,t:28| Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-12,15-17,19,24-25,27,29,35-37H,1,13-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9?,18-10?,20-15+,33-12?/t17-,19+,24+,25+,27-,29+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 60 | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90alpha in human SKBR3 cells assessed as up-regulation of HSP70 protein by Western blot analysis |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM15372
(3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-meth...)Show SMILES CCNC(=O)c1[nH]nc(c1-c1ccc(OC)cc1)-c1cc(Cl)c(O)cc1O Show InChI InChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 210 | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90alpha in human H1299 cells assessed as HIF-1alpha degradation by luciferase reporter assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347495
(CHEMBL1801578 | hsp90_39)Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3cccc4ccccc34)cc2[nH]c1=O |(43.41,-31.6,;42.94,-33.07,;41.43,-33.41,;40.97,-34.87,;39.47,-35.21,;42,-36,;43.51,-35.68,;43.98,-34.21,;45.48,-33.88,;41.54,-37.46,;40.07,-37.95,;38.74,-37.18,;37.41,-37.96,;37.41,-39.5,;36.07,-40.27,;34.74,-39.5,;34.74,-37.96,;35.13,-36.46,;36.22,-38,;33.41,-37.19,;32.08,-37.96,;30.75,-37.19,;30.75,-35.64,;32.08,-34.87,;32.09,-33.35,;33.41,-32.58,;34.74,-33.36,;34.74,-34.89,;33.41,-35.65,;38.74,-40.27,;40.08,-39.49,;41.55,-39.96,;42.45,-38.71,;43.99,-38.7,)| Show InChI InChI=1S/C24H18ClN3O5S/c25-17-11-20(22(30)12-21(17)29)28-19-9-8-14(10-18(19)27-24(28)31)13-26-34(32,33)23-7-3-5-15-4-1-2-6-16(15)23/h1-12,26,29-30H,13H2,(H,27,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 190 | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90alpha in human H1299 cells assessed as HIF-1alpha degradation by luciferase reporter assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347495
(CHEMBL1801578 | hsp90_39)Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3cccc4ccccc34)cc2[nH]c1=O |(43.41,-31.6,;42.94,-33.07,;41.43,-33.41,;40.97,-34.87,;39.47,-35.21,;42,-36,;43.51,-35.68,;43.98,-34.21,;45.48,-33.88,;41.54,-37.46,;40.07,-37.95,;38.74,-37.18,;37.41,-37.96,;37.41,-39.5,;36.07,-40.27,;34.74,-39.5,;34.74,-37.96,;35.13,-36.46,;36.22,-38,;33.41,-37.19,;32.08,-37.96,;30.75,-37.19,;30.75,-35.64,;32.08,-34.87,;32.09,-33.35,;33.41,-32.58,;34.74,-33.36,;34.74,-34.89,;33.41,-35.65,;38.74,-40.27,;40.08,-39.49,;41.55,-39.96,;42.45,-38.71,;43.99,-38.7,)| Show InChI InChI=1S/C24H18ClN3O5S/c25-17-11-20(22(30)12-21(17)29)28-19-9-8-14(10-18(19)27-24(28)31)13-26-34(32,33)23-7-3-5-15-4-1-2-6-16(15)23/h1-12,26,29-30H,13H2,(H,27,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 60 | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90alpha in human SKBR3 cells assessed as up-regulation of HSP70 protein by Western blot analysis |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM15372
(3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-meth...)Show SMILES CCNC(=O)c1[nH]nc(c1-c1ccc(OC)cc1)-c1cc(Cl)c(O)cc1O Show InChI InChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 500 | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90alpha in human SKBR3 cells assessed as up-regulation of HSP70 protein by Western blot analysis |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM15372
(3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-meth...)Show SMILES CCNC(=O)c1[nH]nc(c1-c1ccc(OC)cc1)-c1cc(Cl)c(O)cc1O Show InChI InChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 350 | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90alpha in human SKBR3 cells assessed as ErbB2 degradation by Western blot analysis |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Search and Browse
