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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Heat Shock Protein 90 (Hsp90)' and Ligand = 'BDBM50150158'   
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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150158
PNG
(CHEMBL340876 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
Show SMILES CCOC(=O)Nc1c(O)cc2NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@@H](O)[C@H](CC(C)=Cc1c2O)OC
Show InChI InChI=1S/C31H43N3O10/c1-8-43-31(40)34-25-20-12-16(2)13-24(42-7)26(36)18(4)14-19(5)28(44-30(32)39)23(41-6)11-9-10-17(3)29(38)33-21(27(20)37)15-22(25)35/h9-12,14-15,18,23-24,26,28,35-37H,8,13H2,1-7H3,(H2,32,39)(H,33,38)(H,34,40)/b11-9-,16-12+,17-10+,19-14+/t18-,23-,24-,26+,28-/m0/s1
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Article
PubMed
n/an/a 260n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Inhibition of human epidermal growth factor 2 (Her-2) degredation in MCF-7 cells


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150158
PNG
(CHEMBL340876 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
Show SMILES CCOC(=O)Nc1c(O)cc2NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@@H](O)[C@H](CC(C)=Cc1c2O)OC
Show InChI InChI=1S/C31H43N3O10/c1-8-43-31(40)34-25-20-12-16(2)13-24(42-7)26(36)18(4)14-19(5)28(44-30(32)39)23(41-6)11-9-10-17(3)29(38)33-21(27(20)37)15-22(25)35/h9-12,14-15,18,23-24,26,28,35-37H,8,13H2,1-7H3,(H2,32,39)(H,33,38)(H,34,40)/b11-9-,16-12+,17-10+,19-14+/t18-,23-,24-,26+,28-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration required to inhibit biotin-GM binding to recombinant heat shock protein 90(rHsp90)


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150158
PNG
(CHEMBL340876 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
Show SMILES CCOC(=O)Nc1c(O)cc2NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@@H](O)[C@H](CC(C)=Cc1c2O)OC
Show InChI InChI=1S/C31H43N3O10/c1-8-43-31(40)34-25-20-12-16(2)13-24(42-7)26(36)18(4)14-19(5)28(44-30(32)39)23(41-6)11-9-10-17(3)29(38)33-21(27(20)37)15-22(25)35/h9-12,14-15,18,23-24,26,28,35-37H,8,13H2,1-7H3,(H2,32,39)(H,33,38)(H,34,40)/b11-9-,16-12+,17-10+,19-14+/t18-,23-,24-,26+,28-/m0/s1
PDB

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Article
PubMed
n/an/a 3.00E+3n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration required to inhbit Bis-ANS activity by recombinant heat shock protein 90 (rHSP90) conformational assay


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair