BDBM50323721 (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(2-(dimethylamino)ethylthio)-30-ethyl-33-((1R,2R,E)-1-hydroxy-2-methylhex-4-enyl)-24-(2-hydroxy-2-methylpropyl)-6,9,18-triisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone::CHEMBL1213341::SCY-635

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)O)N(C)C(=O)[C@H](SCCN(C)C)N(C)C1=O)C(C)C

InChI Key InChIKey=AQHMBDAHQGYLIU-NODUDQBCSA-N

Data  1 KI  7 IC50  3 Kd

  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 11 hits for monomerid = 50323721   

TargetPeptidyl-prolyl cis-trans isomerase A(Homo sapiens (Human))
Scynexis

Curated by ChEMBL
LigandPNGBDBM50323721((3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(2-(...)
Affinity DataKi:  1.84nMAssay Description:Inhibition of calcineurin phosphatase activity of CyPAMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPeptidyl-prolyl cis-trans isomerase F, mitochondrial(Homo sapiens (Human))
Novartis Institutes For Biomedical Research

Curated by ChEMBL
LigandPNGBDBM50323721((3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(2-(...)
Affinity DataKd:  3.10nMAssay Description:Binding affinity to human cyclophilin F by surface plasmon resonance methodMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPeptidyl-prolyl cis-trans isomerase A(Homo sapiens (Human))
Scynexis

Curated by ChEMBL
LigandPNGBDBM50323721((3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(2-(...)
Affinity DataKd:  3.20nMAssay Description:Binding affinity to human cyclophilin A by surface plasmon resonance methodMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
Scynexis

Curated by ChEMBL
LigandPNGBDBM50323721((3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(2-(...)
Affinity DataIC50:  5.85E+4nMAssay Description:Inhibition of human recombinant CYP3A4 after 30 minsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2C19(Homo sapiens (Human))
Scynexis

Curated by ChEMBL
LigandPNGBDBM50323721((3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(2-(...)
Affinity DataIC50:  1.24E+4nMAssay Description:Inhibition of human recombinant CYP2C19 after 30 minsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPeptidyl-prolyl cis-trans isomerase B(Homo sapiens (Human))
Scynexis

Curated by ChEMBL
LigandPNGBDBM50323721((3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(2-(...)
Affinity DataIC50:  10.3nMAssay Description:Binding affinity to cyclophilin B by ELISAMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 1A2(Homo sapiens (Human))
Scynexis

Curated by ChEMBL
LigandPNGBDBM50323721((3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(2-(...)
Affinity DataIC50: >1.00E+5nMAssay Description:Inhibition of human recombinant CYP1A2 after 30 minsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2D6(Homo sapiens (Human))
Scynexis

Curated by ChEMBL
LigandPNGBDBM50323721((3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(2-(...)
Affinity DataIC50: >1.00E+5nMAssay Description:Inhibition of human recombinant CYP2D6 after 30 minsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPeptidyl-prolyl cis-trans isomerase A(Homo sapiens (Human))
Scynexis

Curated by ChEMBL
LigandPNGBDBM50323721((3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(2-(...)
Affinity DataIC50:  9.48nMAssay Description:Binding affinity to cyclophilin A by ELISAMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPeptidyl-prolyl cis-trans isomerase B(Homo sapiens (Human))
Scynexis

Curated by ChEMBL
LigandPNGBDBM50323721((3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(2-(...)
Affinity DataKd:  2.90nMAssay Description:Binding affinity to human cyclophilin B by surface plasmon resonance methodMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2C9(Homo sapiens (Human))
Scynexis

Curated by ChEMBL
LigandPNGBDBM50323721((3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(2-(...)
Affinity DataIC50:  1.34E+4nMAssay Description:Inhibition of human recombinant CYP2C9 after 30 minsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed