BDBM50022815 (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone::30-Ethyl-33-((E)-1-hydroxy-2-methyl-hex-4-enyl)-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,28-octamethyl-1,4,7,10,13,16,19,22,25,28,31undecaaza-cyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone::30-Ethyl-33-(1-hydroxy-2-methyl-hex-4-enyl)-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31undecaaza-cyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone::CYCLOSPORINE::Cyclosporin A::Cyclosporine A::Cyclosproine A::US10077289, Compound Cyclosporin A::US9138393, Cyclosporin A

SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C

InChI Key InChIKey=PMATZTZNYRCHOR-CGLBZJNRSA-N

Data  44 KI  120 IC50  18 Kd  10 EC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50022815   

TargetCytochrome P450 3A4(Homo sapiens (Human))
University Of Oslo

Curated by ChEMBL
LigandPNGBDBM50022815((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Affinity DataKi:  300nMAssay Description:Competitive inhibition of CYP3A4 in human liver microsomesMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
University Of Oslo

Curated by ChEMBL
LigandPNGBDBM50022815((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Affinity DataKi:  890nMAssay Description:Reversible competitive inhibition of human CYP3A4-mediated 1'-OH midazolam formation in human liver microsomes after 7.5 mins by nonlinear regression...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
University Of Oslo

Curated by ChEMBL
LigandPNGBDBM50022815((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Affinity DataKi:  1.42E+3nMAssay Description:Inhibition of human CYP3A4 in pooled human liver microsomes using nifedipine as substrate incubated for 10 mins in the presence of NADPMore data for this Ligand-Target Pair
In DepthDetails PubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
University Of Oslo

Curated by ChEMBL
LigandPNGBDBM50022815((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Affinity DataKi:  7.60E+3nMAssay Description:Competitive inhibition of recombinant CYP3A4 (unknown origin) expressed in supersomesMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
University Of Oslo

Curated by ChEMBL
LigandPNGBDBM50022815((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Affinity DataIC50: >1.00E+4nMAssay Description:A commercially available P450-GLO Assay kit (Promega Corporation, Madison Wis.) is used to screen various compounds for CYP3A4A inhibition activity. ...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetCytochrome P450 3A4(Homo sapiens (Human))
University Of Oslo

Curated by ChEMBL
LigandPNGBDBM50022815((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Affinity DataIC50:  1.45E+3nMAssay Description:Inhibition of human CYP3A4 expressed in supersomes assessed inhibition of 1'-OH midazolam formation preincubated for 15 mins before substrate additio...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
University Of Oslo

Curated by ChEMBL
LigandPNGBDBM50022815((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Affinity DataIC50:  2.06E+3nMAssay Description:Inhibition of human CYP3A4 expressed in supersomes assessed inhibition of 1'-OH midazolam formation after 7.5 mins by LC-MS methodMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
University Of Oslo

Curated by ChEMBL
LigandPNGBDBM50022815((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Affinity DataIC50:  6.60E+3nMAssay Description:Inhibition of human recombinant CYP3A4 after 30 minsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
University Of Oslo

Curated by ChEMBL
LigandPNGBDBM50022815((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Affinity DataIC50:  6.50E+3nMAssay Description:Inhibition of human cytochrome P450 3A4More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed