BDBM336126 US9738676, Comparative Compound B

SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C(=O)N2CCOCC2)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](SCCN(Cc3c(Cl)cncc3Cl)c3ccc(CO)c(OC4CCCC4)c3)C(=O)O[C@]12C)OC

InChI Key: InChIKey=DYNRWYFTZPHGLV-UJSQDGHQSA-N

Data: 1 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 1 hit for monomerid = 336126   

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
cAMP-specific 3',5'-cyclic phosphodiesterase 4A (Homo sapiens (Human))	BDBM336126 (US9738676, Comparative Compound B) Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C(=O)N2CCOCC2)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](SCCN(Cc3c(Cl)cncc3Cl)c3ccc(CO)c(OC4CCCC4)c3)C(=O)O[C@]12C)OC |r| Show InChI InChI=1S/C64H96Cl2N4O17S/c1-14-49-64(10)51(55(59(76)87-64)88-26-23-70(33-44-45(65)31-67-32-46(44)66)42-20-19-41(34-71)48(28-42)83-43-17-15-16-18-43)37(4)52(72)35(2)29-63(9,79-13)57(86-60-53(73)47(27-36(3)81-60)68(11)61(77)69-21-24-80-25-22-69)38(5)54(39(6)58(75)84-49)85-50-30-62(8,78-12)56(74)40(7)82-50/h19-20,28,31-32,35-40,43,47,49-51,53-57,60,71,73-74H,14-18,21-27,29-30,33-34H2,1-13H3/t35-,36-,37-,38+,39-,40+,47+,49-,50+,51+,53-,54+,55+,56+,57-,60+,62-,63-,64-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
BASILEA PHARMACEUTICA AG US Patent					Assay Description PDEs specifically hydrolyze cAMP and/or cGMP and release the product AMP and/or GMP. The potency of PDE inhibition by test compounds is determined wi...				US Patent US9738676 (2017) BindingDB Entry DOI: 10.7270/Q2Z60R65
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