BDBM50295557 7-Methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline-9-carboxylic acid ((2R,5S,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-amide::7-Methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid (5-benzyl-10b-hydroxy-2-methyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-amide::CHEMBL1732::DIHYDROERGOTAMINE::Dihydroer-gotamin

SMILES C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)Cc4ccccc4)NC(=O)[C@@H]5C[C@@H]6c7cccc8c7c(c[nH]8)C[C@H]6N(C5)C

InChI Key InChIKey=LUZRJRNZXALNLM-UHFFFAOYSA-N

Data  6 KI  8 IC50

PDB links: 1 PDB ID matches this monomer.

  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 14 hits for monomerid = 50295557   

TargetCytochrome P450 3A4(Human)
Jadavpur University

Curated by ChEMBL
LigandPNGBDBM50295557(CHEMBL1732 | 7-Methyl-4,6,6a,7,8,9-hexahydro-indol...)
Affinity DataIC50: 3.00E+3nMAssay Description:Inhibition of CYP3A4More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/26/2010
Entry Details Article
PubMed
LigandPNGBDBM50295557(CHEMBL1732 | 7-Methyl-4,6,6a,7,8,9-hexahydro-indol...)
Affinity DataIC50: 2.30E+4nMAssay Description:Concentration of compound required to inhibit binding of [125I]J-BH-CCK-8 radioligand to CCKB in mouse fore brain membranesMore data for this Ligand-Target Pair
In Depth
Date in BDB:
9/23/2012
Entry Details Article

TargetCholecystokinin receptor type A(Mouse)
TBA

Curated by ChEMBL
LigandPNGBDBM50295557(CHEMBL1732 | 7-Methyl-4,6,6a,7,8,9-hexahydro-indol...)
Affinity DataIC50: 8.00E+4nMAssay Description:Concentration of compound required to inhibit binding of [125I]J-BH-CCK-8 radioligand to CCKA in mouse pancreatic membranesMore data for this Ligand-Target Pair
In Depth
Date in BDB:
9/23/2012
Entry Details Article

LigandPNGBDBM50295557(CHEMBL1732 | 7-Methyl-4,6,6a,7,8,9-hexahydro-indol...)
Affinity DataIC50: 3.70nMAssay Description:Inhibition of specific [3H]clonidine binding (0.4 nM) to rat brain membranes alpha-2 adrenergic receptorMore data for this Ligand-Target Pair
In Depth
Date in BDB:
10/13/2012
Entry Details Article
PubMed
LigandPNGBDBM50295557(CHEMBL1732 | 7-Methyl-4,6,6a,7,8,9-hexahydro-indol...)
Affinity DataIC50: 27nMAssay Description:Inhibition of specific [3H]-prazosin binding (0.2 nM) to rat brain membranes alpha-1 adrenergic receptorMore data for this Ligand-Target Pair
In Depth
Date in BDB:
10/13/2012
Entry Details Article
PubMed
TargetMultidrug and toxin extrusion protein 2(Human)
University of California

Curated by ChEMBL
LigandPNGBDBM50295557(CHEMBL1732 | 7-Methyl-4,6,6a,7,8,9-hexahydro-indol...)
Affinity DataIC50: 1.26E+4nMAssay Description:Inhibition of human MATE2K-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
9/24/2013
Entry Details Article
PubMed
TargetMultidrug and toxin extrusion protein 1(Human)
University of California

Curated by ChEMBL
LigandPNGBDBM50295557(CHEMBL1732 | 7-Methyl-4,6,6a,7,8,9-hexahydro-indol...)
Affinity DataIC50: 2.80E+3nMAssay Description:Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
9/24/2013
Entry Details Article
PubMed
TargetSolute carrier family 22 member 2(Human)
University of California

Curated by ChEMBL
LigandPNGBDBM50295557(CHEMBL1732 | 7-Methyl-4,6,6a,7,8,9-hexahydro-indol...)
Affinity DataIC50: 4.99E+4nMAssay Description:Inhibition of human OCT2-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
9/24/2013
Entry Details Article
PubMed
Target5-hydroxytryptamine receptor 2B(Human)
Tianjin University

Curated by ChEMBL
LigandPNGBDBM50295557(CHEMBL1732 | 7-Methyl-4,6,6a,7,8,9-hexahydro-indol...)
Affinity DataKi:  3.70nMAssay Description:Binding affinity to 5-HT2B receptor (unknown origin) assessed as inhibition constantMore data for this Ligand-Target Pair
In Depth
Date in BDB:
12/17/2024
Entry Details
PubMed
TargetATP-dependent translocase ABCB1(Human)
Eli Lilly

Curated by ChEMBL
LigandPNGBDBM50295557(CHEMBL1732 | 7-Methyl-4,6,6a,7,8,9-hexahydro-indol...)
Affinity DataKi: >1.00E+6nMAssay Description:TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in MDR1-expressing LLC-PK1 cellsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
2/8/2013
Entry Details Article
PubMed
TargetATP-dependent translocase ABCB1(Human)
Eli Lilly

Curated by ChEMBL
LigandPNGBDBM50295557(CHEMBL1732 | 7-Methyl-4,6,6a,7,8,9-hexahydro-indol...)
Affinity DataKi:  1.20E+5nMAssay Description:TP_TRANSPORTER: increase in Vinblastine intracellular accumulation in MDR1-expressing LLC-PK1 cellsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
2/8/2013
Entry Details Article
PubMed
TargetATP-dependent translocase ABCB1(Mouse)
St. Jude Children'S Research Hospital

Curated by ChEMBL
LigandPNGBDBM50295557(CHEMBL1732 | 7-Methyl-4,6,6a,7,8,9-hexahydro-indol...)
Affinity DataKi: >1.00E+6nMAssay Description:TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1b-expressing LLC-PK1 cellsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/30/2020
Entry Details Article
PubMed
TargetATP-dependent translocase ABCB1(Mouse)
St. Jude Children'S Research Hospital

Curated by ChEMBL
LigandPNGBDBM50295557(CHEMBL1732 | 7-Methyl-4,6,6a,7,8,9-hexahydro-indol...)
Affinity DataKi: >1.00E+6nMAssay Description:TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1a-expressing LLC-PK1 cellsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/30/2020
Entry Details Article
PubMed
TargetReplicase polyprotein 1ab(2019-nCoV)
Michigan State University

LigandPNGBDBM50295557(CHEMBL1732 | 7-Methyl-4,6,6a,7,8,9-hexahydro-indol...)
Affinity DataKi:  1.07E+5nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
In Depth
Date in BDB:
1/27/2022
Entry Details Article
PubMed