BDBM50068939 (E)-(9S,12S,13R,14S,17R,21S,23S,24R,25S,27S)-17-Ethyl-1,14-dihydroxy-12-[(E)-2-((1R,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone::(E)-(S)-17-Ethyl-1,14-dihydroxy-12-[(E)-2-(4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]oct acos-18-ene-2,3,10,16-tetraone::(E)-17-Ethyl-1,14-dihydroxy-12-[(E)-2-(4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone::(ascomycin)17-Ethyl-1,14-dihydroxy-12-[2-(4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone::17-Ethyl-1,14-dihydroxy-12-[2-(4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone::ASCOMYCIN::C32-O-cinnamyl ether analogue of L-683590::CHEMBL8597::L-683590

SMILES CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC)C)\C

InChI Key InChIKey=ZDQSOHOQTUFQEM-UHFFFAOYSA-N

Data  3 IC50  4 EC50

PDB links: 2 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50068939   

LigandPNGBDBM50068939(CHEMBL8597 | 17-Ethyl-1,14-dihydroxy-12-[2-(4-hydr...)
Affinity DataEC50:  1.60nMAssay Description:Ability to bind the major cystolic receptor FK506 binding protein 12 by using competitive binding assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/19/2010
Entry Details Article
PDB3D3D Structure (crystal)
LigandPNGBDBM50068939(CHEMBL8597 | 17-Ethyl-1,14-dihydroxy-12-[2-(4-hydr...)
Affinity DataIC50: 2.10nMAssay Description:Inhibitory binding activity against human Immunophilin-FK-506 binding protein 12More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMedPDB3D3D Structure (crystal)
LigandPNGBDBM50068939(CHEMBL8597 | 17-Ethyl-1,14-dihydroxy-12-[2-(4-hydr...)
Affinity DataEC50:  1.60nMAssay Description:Binding affinity for FK506 binding protein 12 using [3H]-dihydro FK-506 radioligand was determinedMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMedPDB3D3D Structure (crystal)
LigandPNGBDBM50068939(CHEMBL8597 | 17-Ethyl-1,14-dihydroxy-12-[2-(4-hydr...)
Affinity DataEC50:  1.60nMAssay Description:Effective concentration determined was towards FK506 binding protein 12 by competitive binding assay using [3H]-dihydro FK-506 as radioligandMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMedPDB3D3D Structure (crystal)
LigandPNGBDBM50068939(CHEMBL8597 | 17-Ethyl-1,14-dihydroxy-12-[2-(4-hydr...)
Affinity DataIC50: 2.10nMAssay Description:The compound was tested for binding affinity against human FK506 binding protein 12More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMedPDB3D3D Structure (crystal)
LigandPNGBDBM50068939(CHEMBL8597 | 17-Ethyl-1,14-dihydroxy-12-[2-(4-hydr...)
Affinity DataEC50:  1.60nMAssay Description:Ability to bind the major cystolic receptor FK506 binding protein 12 by using competitive binding assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/19/2010
Entry Details Article
PDB3D3D Structure (crystal)
TargetPeptidyl-prolyl cis-trans isomerase FKBP4(Human)
Departement D'Ingenierie Et D'Etudes Des Proteines

Curated by ChEMBL
LigandPNGBDBM50068939(CHEMBL8597 | 17-Ethyl-1,14-dihydroxy-12-[2-(4-hydr...)
Affinity DataIC50: 8.00E+3nMAssay Description:50% inhibitory concentration of competitive binding against hCyp-18 PPIase activity using uncoupled assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/25/2012
Entry Details Article
PubMed