BDBM50055511 CHEMBL3317813

SMILES: C[C@@]12CSC(=N1)c1csc(CNC(=O)C[C@H](OC(=O)[C@H](CC(O)=O)NC2=O)\C=C\CCS)n1

InChI Key: InChIKey=MWFOONMNVBPVQC-IRUIRIKDSA-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 = 50055511   

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 2 (Homo sapiens (Human))	BDBM50055511 (CHEMBL3317813) Show SMILES C[C@@]12CSC(=N1)c1csc(CNC(=O)C[C@H](OC(=O)[C@H](CC(O)=O)NC2=O)\C=C\CCS)n1 |r,c:4| Show InChI InChI=1S/C20H24N4O6S3/c1-20-10-33-17(24-20)13-9-32-15(22-13)8-21-14(25)6-11(4-2-3-5-31)30-18(28)12(7-16(26)27)23-19(20)29/h2,4,9,11-12,31H,3,5-8,10H2,1H3,(H,21,25)(H,23,29)(H,26,27)/b4-2+/t11-,12+,20+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Duke University Curated by ChEMBL					Assay Description Inhibition of HDAC2 (unknown origin) incubated at 37 degC for 30 mins				Bioorg Med Chem Lett 24: 3728-31 (2014) Article DOI: 10.1016/j.bmcl.2014.07.006 BindingDB Entry DOI: 10.7270/Q25Q4XRZ
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50055511 (CHEMBL3317813) Show SMILES C[C@@]12CSC(=N1)c1csc(CNC(=O)C[C@H](OC(=O)[C@H](CC(O)=O)NC2=O)\C=C\CCS)n1 |r,c:4| Show InChI InChI=1S/C20H24N4O6S3/c1-20-10-33-17(24-20)13-9-32-15(22-13)8-21-14(25)6-11(4-2-3-5-31)30-18(28)12(7-16(26)27)23-19(20)29/h2,4,9,11-12,31H,3,5-8,10H2,1H3,(H,21,25)(H,23,29)(H,26,27)/b4-2+/t11-,12+,20+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Duke University Curated by ChEMBL					Assay Description Inhibition of HDAC3 (unknown origin) incubated at 37 degC for 30 mins				Bioorg Med Chem Lett 24: 3728-31 (2014) Article DOI: 10.1016/j.bmcl.2014.07.006 BindingDB Entry DOI: 10.7270/Q25Q4XRZ
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50055511 (CHEMBL3317813) Show SMILES C[C@@]12CSC(=N1)c1csc(CNC(=O)C[C@H](OC(=O)[C@H](CC(O)=O)NC2=O)\C=C\CCS)n1 |r,c:4| Show InChI InChI=1S/C20H24N4O6S3/c1-20-10-33-17(24-20)13-9-32-15(22-13)8-21-14(25)6-11(4-2-3-5-31)30-18(28)12(7-16(26)27)23-19(20)29/h2,4,9,11-12,31H,3,5-8,10H2,1H3,(H,21,25)(H,23,29)(H,26,27)/b4-2+/t11-,12+,20+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
Duke University Curated by ChEMBL					Assay Description Inhibition of HDAC1 (unknown origin) incubated at 37 degC for 30 mins				Bioorg Med Chem Lett 24: 3728-31 (2014) Article DOI: 10.1016/j.bmcl.2014.07.006 BindingDB Entry DOI: 10.7270/Q25Q4XRZ
					More data for this Ligand-Target Pair