BDBM50339127 (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-diethyl-33-((1R,2R)-1-hydroxy-2-methylhex-4-enyl)-6,9,18-triisobutyl-3,21,24-triisopropyl-1,4,7,10,12,15,19,27,28-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::(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-diethyl-33-((1R,2R,E)-1-hydroxy-2-methylhex-4-enyl)-6,9,18-triisobutyl-3,21,24-triisopropyl-1,4,7,10,12,15,19,27,28-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::CHEMBL1651956

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

InChI Key InChIKey=OLROWHGDTNFZBH-UHFFFAOYSA-N

Data  1 KI  7 IC50  4 Kd  2 EC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 50339127   

TargetPeptidyl-prolyl cis-trans isomerase A(Human)
Novartis Institutes For Biomedical Research

Curated by ChEMBL
LigandPNGBDBM50339127((3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-d...)
Affinity DataKd:  2.20nMAssay Description:Binding affinity to human cyclophilin A by surface plasmon resonance methodMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/11/2016
Entry Details Article
PubMed
TargetPeptidyl-prolyl cis-trans isomerase B(Human)
Novartis Institutes For Biomedical Research

Curated by ChEMBL
LigandPNGBDBM50339127((3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-d...)
Affinity DataKd:  1nMAssay Description:Binding affinity to human cyclophilin B by surface plasmon resonance methodMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/11/2016
Entry Details Article
PubMed
TargetPeptidyl-prolyl cis-trans isomerase F, mitochondrial(Human)
Novartis Institutes For Biomedical Research

Curated by ChEMBL
LigandPNGBDBM50339127((3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-d...)
Affinity DataKd:  1nMAssay Description:Binding affinity to human cyclophilin F by surface plasmon resonance methodMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/11/2016
Entry Details Article
PubMed
TargetSolute carrier organic anion transporter family member 1B1(Human)
Novartis Institutes For Biomedical Research

Curated by ChEMBL
LigandPNGBDBM50339127((3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-d...)
Affinity DataIC50: 180nMAssay Description:Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells using [3H]estradiol-17beta-glucuronide substrateMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/11/2016
Entry Details Article
PubMed
TargetSolute carrier organic anion transporter family member 1B3(Human)
Novartis Institutes For Biomedical Research

Curated by ChEMBL
LigandPNGBDBM50339127((3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-d...)
Affinity DataIC50: 220nMAssay Description:Inhibition of OATP1B3 (unknown origin) expressed in HEK293 cells using [3H]estradiol-17beta-glucuronide substrateMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/11/2016
Entry Details Article
PubMed
TargetATP-binding cassette sub-family C member 2(Human)
Novartis Institutes For Biomedical Research

Curated by ChEMBL
LigandPNGBDBM50339127((3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-d...)
Affinity DataIC50: 1.80E+4nMAssay Description:Inhibition of human MRP2 expressed in Sf9 cells inside out vesicles using CDCF substrateMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/11/2016
Entry Details Article
PubMed
TargetBile salt export pump(Human)
Novartis Institutes For Biomedical Research

Curated by ChEMBL
LigandPNGBDBM50339127((3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-d...)
Affinity DataIC50: 110nMAssay Description:Inhibition of BSEP (unknown origin) expressed in HEK293 cells using [3H]taurocholic acid substrateMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/11/2016
Entry Details Article
PubMed
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Human)
Novartis Institutes For Biomedical Research

Curated by ChEMBL
LigandPNGBDBM50339127((3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-d...)
Affinity DataIC50: 2.50E+3nMAssay Description:Inhibition of BCRP (unknown origin) expressed in T8 cells using Bodipy FL-prazosin substrateMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/11/2016
Entry Details Article
PubMed
TargetATP-dependent translocase ABCB1(Human)
Novartis Institutes For Biomedical Research

Curated by ChEMBL
LigandPNGBDBM50339127((3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-d...)
Affinity DataIC50: 590nMAssay Description:Inhibition of MDR1 (unknown origin) expressed in MDA T0.3 cells using rhodamine 123 substrateMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/11/2016
Entry Details Article
PubMed
TargetSolute carrier organic anion transporter family member 1B1(Human)
Novartis Institutes For Biomedical Research

Curated by ChEMBL
LigandPNGBDBM50339127((3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-d...)
Affinity DataIC50: 800nMAssay Description:Inhibition of OATP1B1 (unknown origin) expressed in CHO cells using 8-fluorescein-cAMP substrate by fluorescent photometryMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/11/2016
Entry Details Article
PubMed
TargetPeptidyl-prolyl cis-trans isomerase A(Human)
Novartis Institutes For Biomedical Research

Curated by ChEMBL
LigandPNGBDBM50339127((3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-d...)
Affinity DataKd:  11nMAssay Description:Binding affinity to human cyclophilin A by fluorescence polarization assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
5/17/2013
Entry Details Article
PubMed
TargetRNA-directed RNA polymerase(Hepatitis C virus genotype 1b (isolate Con1) (HCV))
Peking Union Medical College

Curated by ChEMBL
LigandPNGBDBM50339127((3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-d...)
Affinity DataEC50:  16nMAssay Description:Inhibition of NS5B S282T mutant in HCV genotype 1b infected in HuH7.5Lcu-Neo cells assessed as reduction in viral replication by luciferase reporter ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
3/27/2022
Entry Details Article
PubMed
TargetNonstructural protein 5A(Hepacivirus C)
Peking Union Medical College

Curated by ChEMBL
LigandPNGBDBM50339127((3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-d...)
Affinity DataEC50:  16nMAssay Description:Inhibition of NS5A L31V mutant in HCV genotype 1b infected in HuH7.5Lcu-Neo cells assessed as reduction in viral replication by luciferase reporter g...More data for this Ligand-Target Pair
In Depth
Date in BDB:
3/27/2022
Entry Details Article
PubMed
TargetPeptidyl-prolyl cis-trans isomerase A(Human)
Novartis Institutes For Biomedical Research

Curated by ChEMBL
LigandPNGBDBM50339127((3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-d...)
Affinity DataKi:  0.340nMAssay Description:Inhibition of human recombinant cyclophilin-associted cis-trans propyl isomerase activityMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/24/2011
Entry Details Article
PubMed