BDBM50499339 CHEMBL4299445

SMILES: [H][C@]1(C[C@](C)(OC)[C@H](O)[C@@H](C)O1)O[C@@H]1[C@@H](C)C(=O)O[C@@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@](C)(O)[C@]([H])(O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCC(=O)NO)nn2)[C@@H]1C

InChI Key: InChIKey=QVNOMDVPZFALHN-CHVNSPOESA-N

Data: 3 IC50

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 3 hits for monomerid = 50499339   

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
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50499339 (CHEMBL4299445) Show SMILES [H][C@]1(C[C@](C)(OC)[C@H](O)[C@@H](C)O1)O[C@@H]1[C@@H](C)C(=O)O[C@@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@](C)(O)[C@]([H])(O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCC(=O)NO)nn2)[C@@H]1C |r| Show InChI InChI=1S/C51H86N6O14/c1-14-39-51(10,64)44(60)33(6)55(11)26-29(2)24-49(8,63)46(31(4)43(32(5)47(62)69-39)70-41-25-50(9,66-13)45(61)34(7)68-41)71-48-42(59)38(23-30(3)67-48)56(12)27-35-18-20-36(21-19-35)37-28-57(54-52-37)22-16-15-17-40(58)53-65/h18-21,28-34,38-39,41-46,48,59-61,63-65H,14-17,22-27H2,1-13H3,(H,53,58)/t29-,30-,31-,32-,33-,34-,38+,39+,41-,42-,43+,44-,45-,46-,48+,49-,50+,51-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.38E+3	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50499339 (CHEMBL4299445) Show SMILES [H][C@]1(C[C@](C)(OC)[C@H](O)[C@@H](C)O1)O[C@@H]1[C@@H](C)C(=O)O[C@@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@](C)(O)[C@]([H])(O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCC(=O)NO)nn2)[C@@H]1C |r| Show InChI InChI=1S/C51H86N6O14/c1-14-39-51(10,64)44(60)33(6)55(11)26-29(2)24-49(8,63)46(31(4)43(32(5)47(62)69-39)70-41-25-50(9,66-13)45(61)34(7)68-41)71-48-42(59)38(23-30(3)67-48)56(12)27-35-18-20-36(21-19-35)37-28-57(54-52-37)22-16-15-17-40(58)53-65/h18-21,28-34,38-39,41-46,48,59-61,63-65H,14-17,22-27H2,1-13H3,(H,53,58)/t29-,30-,31-,32-,33-,34-,38+,39+,41-,42-,43+,44-,45-,46-,48+,49-,50+,51-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.65E+3	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50499339 (CHEMBL4299445) Show SMILES [H][C@]1(C[C@](C)(OC)[C@H](O)[C@@H](C)O1)O[C@@H]1[C@@H](C)C(=O)O[C@@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@](C)(O)[C@]([H])(O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCC(=O)NO)nn2)[C@@H]1C |r| Show InChI InChI=1S/C51H86N6O14/c1-14-39-51(10,64)44(60)33(6)55(11)26-29(2)24-49(8,63)46(31(4)43(32(5)47(62)69-39)70-41-25-50(9,66-13)45(61)34(7)68-41)71-48-42(59)38(23-30(3)67-48)56(12)27-35-18-20-36(21-19-35)37-28-57(54-52-37)22-16-15-17-40(58)53-65/h18-21,28-34,38-39,41-46,48,59-61,63-65H,14-17,22-27H2,1-13H3,(H,53,58)/t29-,30-,31-,32-,33-,34-,38+,39+,41-,42-,43+,44-,45-,46-,48+,49-,50+,51-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	145	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...				Bioorg Med Chem 23: 7543-64 (2015) Article DOI: 10.1016/j.bmc.2015.10.045 BindingDB Entry DOI: 10.7270/Q2RX9G2V
					More data for this Ligand-Target Pair