BDBM50079767 C32-O-Phenalkyl ether derivative of Ascomycin::C32-O-cinnamyl ether analogue of L-683590::CHEMBL263032

SMILES: CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](OCCCc2ccccc2)[C@@H](C1)OC

InChI Key: InChIKey=KEWIXXSKRWQHII-PAFOBTJHSA-N

Data: 1 IC50  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 2 hits for monomerid = 50079767   

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
calcineurin (Homo sapiens (Human))	BDBM50079767 (C32-O-Phenalkyl ether derivative of Ascomycin | C3...) Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](OCCCc2ccccc2)[C@@H](C1)OC |c:3| Show InChI InChI=1S/C52H79NO12/c1-10-39-26-32(2)25-33(3)27-45(61-8)48-46(62-9)29-35(5)52(59,65-48)49(56)50(57)53-23-15-14-20-40(53)51(58)64-47(36(6)41(54)31-42(39)55)34(4)28-38-21-22-43(44(30-38)60-7)63-24-16-19-37-17-12-11-13-18-37/h11-13,17-18,26,28,33,35-36,38-41,43-48,54,59H,10,14-16,19-25,27,29-31H2,1-9H3/b32-26+,34-28+/t33-,35+,36+,38-,39+,40-,41-,43+,44+,45-,46-,47+,48+,52+/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Concentration required for inhibition of serine/threonine protein phosphatase calcineurin (CAN)				Bioorg Med Chem Lett 9: 2085-8 (1999) BindingDB Entry DOI: 10.7270/Q22806SS
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50079767 (C32-O-Phenalkyl ether derivative of Ascomycin | C3...) Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](OCCCc2ccccc2)[C@@H](C1)OC |c:3| Show InChI InChI=1S/C52H79NO12/c1-10-39-26-32(2)25-33(3)27-45(61-8)48-46(62-9)29-35(5)52(59,65-48)49(56)50(57)53-23-15-14-20-40(53)51(58)64-47(36(6)41(54)31-42(39)55)34(4)28-38-21-22-43(44(30-38)60-7)63-24-16-19-37-17-12-11-13-18-37/h11-13,17-18,26,28,33,35-36,38-41,43-48,54,59H,10,14-16,19-25,27,29-31H2,1-9H3/b32-26+,34-28+/t33-,35+,36+,38-,39+,40-,41-,43+,44+,45-,46-,47+,48+,52+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	32	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Effective concentration determined was towards FK506 binding protein 12 by competitive binding assay using [3H]-dihydro FK-506 as radioligand				Bioorg Med Chem Lett 9: 2085-8 (1999) BindingDB Entry DOI: 10.7270/Q22806SS
					More data for this Ligand-Target Pair