BDBM50499343 CHEMBL4299468

SMILES: [H][C@@]1(C[C@@](C)(OC)[C@](O)(CN(C)C)[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(CCCCCC(=O)NO)nn2)[C@@H]1C

InChI Key: InChIKey=NRXPONNZUMLPQD-DDPIWTQHSA-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 = 50499343   

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))	BDBM50499343 (CHEMBL4299468) Show SMILES [H][C@@]1(C[C@@](C)(OC)[C@](O)(CN(C)C)[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(CCCCCC(=O)NO)nn2)[C@@H]1C |r| Show InChI InChI=1S/C55H95N7O14/c1-16-43-54(10,68)48(65)37(6)60(13)29-33(2)27-52(8,67)49(35(4)47(36(5)50(66)74-43)75-45-28-53(9,71-15)55(69,32-59(11)12)38(7)73-45)76-51-46(64)42(26-34(3)72-51)61(14)30-39-21-23-40(24-22-39)41-31-62(58-56-41)25-19-17-18-20-44(63)57-70/h21-24,31,33-38,42-43,45-49,51,64-65,67-70H,16-20,25-30,32H2,1-15H3,(H,57,63)/t33-,34-,35-,36-,37-,38+,42+,43+,45+,46-,47+,48-,49-,51+,52-,53-,54-,55+/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	1.09E+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 6 (Homo sapiens (Human))	BDBM50499343 (CHEMBL4299468) Show SMILES [H][C@@]1(C[C@@](C)(OC)[C@](O)(CN(C)C)[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(CCCCCC(=O)NO)nn2)[C@@H]1C |r| Show InChI InChI=1S/C55H95N7O14/c1-16-43-54(10,68)48(65)37(6)60(13)29-33(2)27-52(8,67)49(35(4)47(36(5)50(66)74-43)75-45-28-53(9,71-15)55(69,32-59(11)12)38(7)73-45)76-51-46(64)42(26-34(3)72-51)61(14)30-39-21-23-40(24-22-39)41-31-62(58-56-41)25-19-17-18-20-44(63)57-70/h21-24,31,33-38,42-43,45-49,51,64-65,67-70H,16-20,25-30,32H2,1-15H3,(H,57,63)/t33-,34-,35-,36-,37-,38+,42+,43+,45+,46-,47+,48-,49-,51+,52-,53-,54-,55+/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	15	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
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50499343 (CHEMBL4299468) Show SMILES [H][C@@]1(C[C@@](C)(OC)[C@](O)(CN(C)C)[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(CCCCCC(=O)NO)nn2)[C@@H]1C |r| Show InChI InChI=1S/C55H95N7O14/c1-16-43-54(10,68)48(65)37(6)60(13)29-33(2)27-52(8,67)49(35(4)47(36(5)50(66)74-43)75-45-28-53(9,71-15)55(69,32-59(11)12)38(7)73-45)76-51-46(64)42(26-34(3)72-51)61(14)30-39-21-23-40(24-22-39)41-31-62(58-56-41)25-19-17-18-20-44(63)57-70/h21-24,31,33-38,42-43,45-49,51,64-65,67-70H,16-20,25-30,32H2,1-15H3,(H,57,63)/t33-,34-,35-,36-,37-,38+,42+,43+,45+,46-,47+,48-,49-,51+,52-,53-,54-,55+/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	160	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