BDBM50185535 CHEMBL413689::GM-4-GM

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)c(NCCCCNc1c(O)c(OC)c3C=C(C)C[C@H](OC)[C@H](O)[C@@H](C)\C=C(C)\[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)Nc1c3O)c(O)c2OC

InChI Key: InChIKey=PCBXHBYAFSPZBC-NOXGXIELSA-N

Data: 1 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50185535   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Heat Shock Protein 90 (Hsp90) (Homo sapiens (Human))	BDBM50185535 (CHEMBL413689 | GM-4-GM) 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)c(NCCCCNc1c(O)c(OC)c3C=C(C)C[C@H](OC)[C@H](O)[C@@H](C)\C=C(C)\[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)Nc1c3O)c(O)c2OC |w:16.16,6.6,72.72,48.48,c:60,t:28| Show InChI InChI=1S/C62H88N6O18/c1-31-25-39-51(71)47(67-59(75)33(3)19-17-21-41(79-9)55(85-61(63)77)37(7)29-35(5)49(69)43(27-31)81-11)45(53(73)57(39)83-13)65-23-15-16-24-66-46-48-52(72)40(58(84-14)54(46)74)26-32(2)28-44(82-12)50(70)36(6)30-38(8)56(86-62(64)78)42(80-10)22-18-20-34(4)60(76)68-48/h17-22,25-26,29-30,35-36,41-44,49-50,55-56,65-66,69-74H,15-16,23-24,27-28H2,1-14H3,(H2,63,77)(H2,64,78)(H,67,75)(H,68,76)/b21-17?,22-18?,31-25?,32-26?,33-19?,34-20?,37-29+,38-30+/t35-,36-,41-,42-,43-,44-,49+,50+,55-,56-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	91	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of GM-BODIPY from Hsp90				Bioorg Med Chem Lett 16: 3529-32 (2006) Article DOI: 10.1016/j.bmcl.2006.03.092 BindingDB Entry DOI: 10.7270/Q2S1824R
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