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BDBM50150161 CHEMBL341346::Carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-19-{4-[(benzyl-ethyl-amino)-methyl]-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: CCN(Cc1ccccc1)Cc1ccc(cc1)C(=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

InChI Key: InChIKey=IDYFLEKEGVDIOT-DICFVONISA-N

Data: 4 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50150161   
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))
BDBM50150161
PNG
(CHEMBL341346 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)C(=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/C45H56N4O9/c1-8-49(25-31-14-10-9-11-15-31)26-32-17-19-33(20-18-32)44(54)48-39-34-21-27(2)22-38(57-7)40(51)29(4)23-30(5)42(58-45(46)55)37(56-6)16-12-13-28(3)43(53)47-35(41(34)52)24-36(39)50/h9-21,23-24,29,37-38,40,42,50-52H,8,22,25-26H2,1-7H3,(H2,46,55)(H,47,53)(H,48,54)/b16-12-,27-21+,28-13+,30-23+/t29-,37-,38-,40+,42-/m0/s1
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n/an/a 1.10E+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))
BDBM50150161
PNG
(CHEMBL341346 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)C(=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/C45H56N4O9/c1-8-49(25-31-14-10-9-11-15-31)26-32-17-19-33(20-18-32)44(54)48-39-34-21-27(2)22-38(57-7)40(51)29(4)23-30(5)42(58-45(46)55)37(56-6)16-12-13-28(3)43(53)47-35(41(34)52)24-36(39)50/h9-21,23-24,29,37-38,40,42,50-52H,8,22,25-26H2,1-7H3,(H2,46,55)(H,47,53)(H,48,54)/b16-12-,27-21+,28-13+,30-23+/t29-,37-,38-,40+,42-/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))
BDBM50150161
PNG
(CHEMBL341346 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)C(=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/C45H56N4O9/c1-8-49(25-31-14-10-9-11-15-31)26-32-17-19-33(20-18-32)44(54)48-39-34-21-27(2)22-38(57-7)40(51)29(4)23-30(5)42(58-45(46)55)37(56-6)16-12-13-28(3)43(53)47-35(41(34)52)24-36(39)50/h9-21,23-24,29,37-38,40,42,50-52H,8,22,25-26H2,1-7H3,(H2,46,55)(H,47,53)(H,48,54)/b16-12-,27-21+,28-13+,30-23+/t29-,37-,38-,40+,42-/m0/s1
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n/an/a 140n/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))
BDBM50150161
PNG
(CHEMBL341346 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)C(=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/C45H56N4O9/c1-8-49(25-31-14-10-9-11-15-31)26-32-17-19-33(20-18-32)44(54)48-39-34-21-27(2)22-38(57-7)40(51)29(4)23-30(5)42(58-45(46)55)37(56-6)16-12-13-28(3)43(53)47-35(41(34)52)24-36(39)50/h9-21,23-24,29,37-38,40,42,50-52H,8,22,25-26H2,1-7H3,(H2,46,55)(H,47,53)(H,48,54)/b16-12-,27-21+,28-13+,30-23+/t29-,37-,38-,40+,42-/m0/s1
PDB

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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