Compile Data Set for Download or QSAR
Found 3 Enz. Inhib. hit(s) with all data for entry = 50005984
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Universidad de Los Andes

Curated by ChEMBL
LigandPNGBDBM50008057(BMS-722782 | CHEBI:64153 | TANESPIMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O
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/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
Affinity DataKd:  310nMAssay Description:Binding affinity to recombinant HSP90-alpha (unknown origin) by surface plasmon resonance analysisMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Universidad de Los Andes

Curated by ChEMBL
LigandPNGBDBM50495949(CHEBI:67311 | DESACETYL SALANNIN)
Show SMILES COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(C)=C23)c2ccoc2)[C@@H]2OC[C@@]3(C)[C@H]2[C@]1(C)[C@H](C[C@H]3O)OC(=O)C(\C)=C\C
Show InChI InChI=1S/C32H42O8/c1-8-16(2)29(35)40-23-13-22(33)30(4)15-38-26-27(30)31(23,5)21(12-24(34)36-7)32(6)25-17(3)19(18-9-10-37-14-18)11-20(25)39-28(26)32/h8-10,14,19-23,26-28,33H,11-13,15H2,1-7H3/b16-8+/t19-,20-,21-,22-,23+,26-,27+,28-,30-,31+,32-/m1/s1
Affinity DataKd:  33nMAssay Description:Binding affinity to recombinant HSP90-alpha (unknown origin) by surface plasmon resonance analysisMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Universidad de Los Andes

Curated by ChEMBL
LigandPNGBDBM50495948(1,3-Diacetylvilasinin | CHEMBL463701)
Show SMILES CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]3[C@H](OC[C@]13C)[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](CC=C12)c1ccoc1
Show InChI InChI=1S/C30H40O7/c1-16(31)36-22-13-23(37-17(2)32)30(6)21-9-11-27(3)19(18-10-12-34-14-18)7-8-20(27)29(21,5)26(33)24-25(30)28(22,4)15-35-24/h8,10,12,14,19,21-26,33H,7,9,11,13,15H2,1-6H3/t19-,21-,22+,23-,24-,25-,26+,27-,28+,29-,30-/m0/s1
Affinity DataKd:  49nMAssay Description:Binding affinity to recombinant HSP90-alpha (unknown origin) by surface plasmon resonance analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid