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[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](O)[C@@H](C1)OC

InChI Key InChIKey=ZDQSOHOQTUFQEM-NURRSENYSA-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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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50068939   

LigandPNGBDBM50068939((E)-(9S,12S,13R,14S,17R,21S,23S,24R,25S,27S)-17-Et...)
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 DepthDetails ArticlePDB3D3D Structure (crystal)

LigandPNGBDBM50068939((E)-(9S,12S,13R,14S,17R,21S,23S,24R,25S,27S)-17-Et...)
Affinity DataIC50:  2.10nMAssay Description:Inhibitory binding activity against human Immunophilin-FK506 binding protein 12More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

LigandPNGBDBM50068939((E)-(9S,12S,13R,14S,17R,21S,23S,24R,25S,27S)-17-Et...)
Affinity DataEC50:  1.60nMAssay Description:Binding affinity of the compound for FK506 binding protein 12 using [3H]-dihydro FK-506 radioligand was determinedMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetPeptidyl-prolyl cis-trans isomerase FKBP4(Human)
Departement D'Ingenierie Et D'Etudes Des Proteines

Curated by ChEMBL
LigandPNGBDBM50068939((E)-(9S,12S,13R,14S,17R,21S,23S,24R,25S,27S)-17-Et...)
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 DepthDetails ArticlePubMed

LigandPNGBDBM50068939((E)-(9S,12S,13R,14S,17R,21S,23S,24R,25S,27S)-17-Et...)
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 DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

LigandPNGBDBM50068939((E)-(9S,12S,13R,14S,17R,21S,23S,24R,25S,27S)-17-Et...)
Affinity DataEC50:  1.60nMAssay Description:Ability of the compound to bind the major cystolic receptor FK506 binding protein 12 by using competitive binding assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePDB3D3D Structure (crystal)

LigandPNGBDBM50068939((E)-(9S,12S,13R,14S,17R,21S,23S,24R,25S,27S)-17-Et...)
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 DepthDetails ArticlePubMedPDB3D3D Structure (crystal)