BDBM50119421 21-sec-Butyl-30-(1-hydroxy-ethyl)-33-(1-hydroxy-2-methyl-hex-4-enyl)-6,9,18,24-tetraisobutyl-3-isopropyl-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::CID44360865::cyclo-[MeBmt-Thr-MeGly-MeLeu-Ile-MeLeu-Ala-D-Ala-MeLeu-MeLeu-MeVal]21-sec-Butyl-30-(1-hydroxy-ethyl)-33-(1-hydroxy-2-methyl-hex-4-enyl)-6,9,18,24-tetraisobutyl-3-isopropyl-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::cyclosporin analogue 33

SMILES CCC(C)C1NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C(=O)C(NC(=O)C([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(C)NC(=O)[C@@H](CC(C)C)N(C)C1=O)C(C)O

InChI Key InChIKey=IZUOWPDPGMBNCB-UHFFFAOYSA-N

Data  1 IC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50119421   

TargetATP-dependent translocase ABCB1(Human)
Strasbourg 1 University

Curated by ChEMBL
LigandPNGBDBM50119421(cyclosporin analogue 33 | 21-sec-Butyl-30-(1-hydro...)
Affinity DataIC50: 8.40E+3nMAssay Description:Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cellsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/26/2012
Entry Details Article
PubMed