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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Heat Shock Protein 90 (Hsp90)' and Ligand = 'BDBM50150159'   
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))
BDBM50150159
PNG
(CHEMBL127176 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
Show SMILES CO[C@H]1CC(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)c2NC(=O)OCCCCN1CCOCC1
Show InChI InChI=1S/C37H54N4O11/c1-22-18-26-31(40-37(47)51-15-8-7-12-41-13-16-50-17-14-41)28(42)21-27(33(26)44)39-35(45)23(2)10-9-11-29(48-5)34(52-36(38)46)25(4)20-24(3)32(43)30(19-22)49-6/h9-11,18,20-21,24,29-30,32,34,42-44H,7-8,12-17,19H2,1-6H3,(H2,38,46)(H,39,45)(H,40,47)/b11-9-,22-18+,23-10+,25-20+/t24-,29-,30-,32+,34-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration of test compound required for half-maximal inhibition of binding of Heat shock 90 KD protein by MCF-7 cell lysate 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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150159
PNG
(CHEMBL127176 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
Show SMILES CO[C@H]1CC(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)c2NC(=O)OCCCCN1CCOCC1
Show InChI InChI=1S/C37H54N4O11/c1-22-18-26-31(40-37(47)51-15-8-7-12-41-13-16-50-17-14-41)28(42)21-27(33(26)44)39-35(45)23(2)10-9-11-29(48-5)34(52-36(38)46)25(4)20-24(3)32(43)30(19-22)49-6/h9-11,18,20-21,24,29-30,32,34,42-44H,7-8,12-17,19H2,1-6H3,(H2,38,46)(H,39,45)(H,40,47)/b11-9-,22-18+,23-10+,25-20+/t24-,29-,30-,32+,34-/m0/s1
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n/an/a 500n/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))
BDBM50150159
PNG
(CHEMBL127176 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
Show SMILES CO[C@H]1CC(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)c2NC(=O)OCCCCN1CCOCC1
Show InChI InChI=1S/C37H54N4O11/c1-22-18-26-31(40-37(47)51-15-8-7-12-41-13-16-50-17-14-41)28(42)21-27(33(26)44)39-35(45)23(2)10-9-11-29(48-5)34(52-36(38)46)25(4)20-24(3)32(43)30(19-22)49-6/h9-11,18,20-21,24,29-30,32,34,42-44H,7-8,12-17,19H2,1-6H3,(H2,38,46)(H,39,45)(H,40,47)/b11-9-,22-18+,23-10+,25-20+/t24-,29-,30-,32+,34-/m0/s1
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n/an/a 1.00E+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))
BDBM50150159
PNG
(CHEMBL127176 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
Show SMILES CO[C@H]1CC(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)c2NC(=O)OCCCCN1CCOCC1
Show InChI InChI=1S/C37H54N4O11/c1-22-18-26-31(40-37(47)51-15-8-7-12-41-13-16-50-17-14-41)28(42)21-27(33(26)44)39-35(45)23(2)10-9-11-29(48-5)34(52-36(38)46)25(4)20-24(3)32(43)30(19-22)49-6/h9-11,18,20-21,24,29-30,32,34,42-44H,7-8,12-17,19H2,1-6H3,(H2,38,46)(H,39,45)(H,40,47)/b11-9-,22-18+,23-10+,25-20+/t24-,29-,30-,32+,34-/m0/s1
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n/an/a 1.00E+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