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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

SMILES: CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O

InChI Key: InChIKey=LUZRJRNZXALNLM-JGRZULCMSA-N

Data: 2 KI  6 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50295557   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50295557
PNG
(7-Methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-...)
Show SMILES CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
Show InChI InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1
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PubMed
1.20E+5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Vinblastine intracellular accumulation in MDR1-expressing LLC-PK1 cells


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50295557
PNG
(7-Methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-...)
Show SMILES CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
Show InChI InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1
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>1.00E+6n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in MDR1-expressing LLC-PK1 cells


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Mus musculus)
BDBM50295557
PNG
(7-Methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-...)
Show SMILES CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
Show InChI InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1
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n/an/a>8.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Concentration of compound required to inhibit binding of [125I]J-BH-CCK-8 radioligand to CCKA in mouse pancreatic membranes


Citation and Details
More data for this
Ligand-Target Pair
Multidrug and toxin extrusion protein 1


(Homo sapiens)
BDBM50295557
PNG
(7-Methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-...)
Show SMILES CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
Show InChI InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1
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Article
PubMed
n/an/a 2.80E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay


J Med Chem 56: 781-95 (2013)

More data for this
Ligand-Target Pair
Solute carrier family 22 member 2


(Homo sapiens)
BDBM50295557
PNG
(7-Methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-...)
Show SMILES CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
Show InChI InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1
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PubMed
n/an/a 4.99E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human OCT2-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assay


J Med Chem 56: 781-95 (2013)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(MOUSE)
BDBM50295557
PNG
(7-Methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-...)
Show SMILES CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
Show InChI InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a


TBA

Assay Description
Concentration of compound required to inhibit binding of [125I]J-BH-CCK-8 radioligand to CCKB in mouse fore brain membranes


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50295557
PNG
(7-Methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-...)
Show SMILES CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
Show InChI InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Eur J Med Chem 44: 2913-22 (2009)

More data for this
Ligand-Target Pair
Multidrug and toxin extrusion protein 2


(Homo sapiens)
BDBM50295557
PNG
(7-Methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-...)
Show SMILES CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
Show InChI InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1
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Article
PubMed
n/an/a 1.26E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human MATE2K-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay


J Med Chem 56: 781-95 (2013)

More data for this
Ligand-Target Pair