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BDBM50150162 CHEMBL127088::Carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-19-[4-(4-cyclohexyl-piperazin-1-ylmethyl)-benzoylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester

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)c1ccc(CN2CCN(CC2)C2CCCCC2)cc1

InChI Key: InChIKey=IYSSPRNTHZSOTC-YTXNBDOVSA-N

Data: 4 IC50

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   Substructure
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50150162   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50150162
PNG
(CHEMBL127088 | 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)c1ccc(CN2CCN(CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C46H63N5O9/c1-28-23-35-40(49-45(56)33-17-15-32(16-18-33)27-50-19-21-51(22-20-50)34-12-8-7-9-13-34)37(52)26-36(42(35)54)48-44(55)29(2)11-10-14-38(58-5)43(60-46(47)57)31(4)25-30(3)41(53)39(24-28)59-6/h10-11,14-18,23,25-26,30,34,38-39,41,43,52-54H,7-9,12-13,19-22,24,27H2,1-6H3,(H2,47,57)(H,48,55)(H,49,56)/b14-10-,28-23+,29-11+,31-25+/t30-,38-,39-,41+,43-/m0/s1
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n/an/a 5.80E+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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150162
PNG
(CHEMBL127088 | 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)c1ccc(CN2CCN(CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C46H63N5O9/c1-28-23-35-40(49-45(56)33-17-15-32(16-18-33)27-50-19-21-51(22-20-50)34-12-8-7-9-13-34)37(52)26-36(42(35)54)48-44(55)29(2)11-10-14-38(58-5)43(60-46(47)57)31(4)25-30(3)41(53)39(24-28)59-6/h10-11,14-18,23,25-26,30,34,38-39,41,43,52-54H,7-9,12-13,19-22,24,27H2,1-6H3,(H2,47,57)(H,48,55)(H,49,56)/b14-10-,28-23+,29-11+,31-25+/t30-,38-,39-,41+,43-/m0/s1
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n/an/a 600n/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))
BDBM50150162
PNG
(CHEMBL127088 | 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)c1ccc(CN2CCN(CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C46H63N5O9/c1-28-23-35-40(49-45(56)33-17-15-32(16-18-33)27-50-19-21-51(22-20-50)34-12-8-7-9-13-34)37(52)26-36(42(35)54)48-44(55)29(2)11-10-14-38(58-5)43(60-46(47)57)31(4)25-30(3)41(53)39(24-28)59-6/h10-11,14-18,23,25-26,30,34,38-39,41,43,52-54H,7-9,12-13,19-22,24,27H2,1-6H3,(H2,47,57)(H,48,55)(H,49,56)/b14-10-,28-23+,29-11+,31-25+/t30-,38-,39-,41+,43-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration of test compound required for inhibition of binding of rHsp90 in MCF-7 cell lysate


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))
BDBM50150162
PNG
(CHEMBL127088 | 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)c1ccc(CN2CCN(CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C46H63N5O9/c1-28-23-35-40(49-45(56)33-17-15-32(16-18-33)27-50-19-21-51(22-20-50)34-12-8-7-9-13-34)37(52)26-36(42(35)54)48-44(55)29(2)11-10-14-38(58-5)43(60-46(47)57)31(4)25-30(3)41(53)39(24-28)59-6/h10-11,14-18,23,25-26,30,34,38-39,41,43,52-54H,7-9,12-13,19-22,24,27H2,1-6H3,(H2,47,57)(H,48,55)(H,49,56)/b14-10-,28-23+,29-11+,31-25+/t30-,38-,39-,41+,43-/m0/s1
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n/an/a 5.50E+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