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BDBM50355610 CHEMBL1237108

SMILES: CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1

InChI Key: InChIKey=OEXHQOGQTVQTAT-UHFFFAOYSA-N

Data: 8 KI

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 12 hits for monomerid = 50355610   
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
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50355610
PNG
(CHEMBL1237108)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:4:3:6.7:11.9.10,1:3:6.7:11.9.10,(10.09,.76,;9.35,2.05,;7.85,2.05,;10.09,3.35,;11.39,2.6,;10.09,4.89,;10.86,3.55,;10.3,2.58,;8.76,2.58,;7.43,3.35,;7.43,4.89,;8.76,5.66,;6.09,5.66,;6.09,7.2,;7.43,7.97,;4.76,7.97,;4.76,9.51,;3.43,10.28,;3.43,7.2,;3.43,5.66,;2.09,4.89,;.76,5.66,;.76,7.2,;2.09,7.97,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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0.190n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant M3 receptor expressed in CHO-K1 cells assessed as inhibition of carbamoyl choline-induced calcium currents a...


J Med Chem 54: 6888-904 (2011)


Article DOI: 10.1021/jm200884j
BindingDB Entry DOI: 10.7270/Q2CZ37JW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50355610
PNG
(CHEMBL1237108)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:4:3:6.7:11.9.10,1:3:6.7:11.9.10,(10.09,.76,;9.35,2.05,;7.85,2.05,;10.09,3.35,;11.39,2.6,;10.09,4.89,;10.86,3.55,;10.3,2.58,;8.76,2.58,;7.43,3.35,;7.43,4.89,;8.76,5.66,;6.09,5.66,;6.09,7.2,;7.43,7.97,;4.76,7.97,;4.76,9.51,;3.43,10.28,;3.43,7.2,;3.43,5.66,;2.09,4.89,;.76,5.66,;.76,7.2,;2.09,7.97,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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0.213n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from human recombinant M3 receptor expressed in CHO cells after 24 hrs by filter binding assay


J Med Chem 54: 6888-904 (2011)


Article DOI: 10.1021/jm200884j
BindingDB Entry DOI: 10.7270/Q2CZ37JW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50355610
PNG
(CHEMBL1237108)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:4:3:6.7:11.9.10,1:3:6.7:11.9.10,(10.09,.76,;9.35,2.05,;7.85,2.05,;10.09,3.35,;11.39,2.6,;10.09,4.89,;10.86,3.55,;10.3,2.58,;8.76,2.58,;7.43,3.35,;7.43,4.89,;8.76,5.66,;6.09,5.66,;6.09,7.2,;7.43,7.97,;4.76,7.97,;4.76,9.51,;3.43,10.28,;3.43,7.2,;3.43,5.66,;2.09,4.89,;.76,5.66,;.76,7.2,;2.09,7.97,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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0.290n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from human recombinant M3 receptor expressed in CHO cells after 2 hrs by filter binding assay


J Med Chem 54: 6888-904 (2011)


Article DOI: 10.1021/jm200884j
BindingDB Entry DOI: 10.7270/Q2CZ37JW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50355610
PNG
(CHEMBL1237108)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:4:3:6.7:11.9.10,1:3:6.7:11.9.10,(10.09,.76,;9.35,2.05,;7.85,2.05,;10.09,3.35,;11.39,2.6,;10.09,4.89,;10.86,3.55,;10.3,2.58,;8.76,2.58,;7.43,3.35,;7.43,4.89,;8.76,5.66,;6.09,5.66,;6.09,7.2,;7.43,7.97,;4.76,7.97,;4.76,9.51,;3.43,10.28,;3.43,7.2,;3.43,5.66,;2.09,4.89,;.76,5.66,;.76,7.2,;2.09,7.97,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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0.382n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from human recombinant M4 receptor expressed in CHO cells after 24 hrs by filter binding assay


J Med Chem 54: 6888-904 (2011)


Article DOI: 10.1021/jm200884j
BindingDB Entry DOI: 10.7270/Q2CZ37JW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50355610
PNG
(CHEMBL1237108)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:4:3:6.7:11.9.10,1:3:6.7:11.9.10,(10.09,.76,;9.35,2.05,;7.85,2.05,;10.09,3.35,;11.39,2.6,;10.09,4.89,;10.86,3.55,;10.3,2.58,;8.76,2.58,;7.43,3.35,;7.43,4.89,;8.76,5.66,;6.09,5.66,;6.09,7.2,;7.43,7.97,;4.76,7.97,;4.76,9.51,;3.43,10.28,;3.43,7.2,;3.43,5.66,;2.09,4.89,;.76,5.66,;.76,7.2,;2.09,7.97,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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0.413n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from human recombinant M2 receptor expressed in CHO cells after 24 hrs by filter binding assay


J Med Chem 54: 6888-904 (2011)


Article DOI: 10.1021/jm200884j
BindingDB Entry DOI: 10.7270/Q2CZ37JW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50355610
PNG
(CHEMBL1237108)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:4:3:6.7:11.9.10,1:3:6.7:11.9.10,(10.09,.76,;9.35,2.05,;7.85,2.05,;10.09,3.35,;11.39,2.6,;10.09,4.89,;10.86,3.55,;10.3,2.58,;8.76,2.58,;7.43,3.35,;7.43,4.89,;8.76,5.66,;6.09,5.66,;6.09,7.2,;7.43,7.97,;4.76,7.97,;4.76,9.51,;3.43,10.28,;3.43,7.2,;3.43,5.66,;2.09,4.89,;.76,5.66,;.76,7.2,;2.09,7.97,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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0.433n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from human recombinant M1 receptor expressed in CHO cells after 24 hrs by filter binding assay


J Med Chem 54: 6888-904 (2011)


Article DOI: 10.1021/jm200884j
BindingDB Entry DOI: 10.7270/Q2CZ37JW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50355610
PNG
(CHEMBL1237108)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:4:3:6.7:11.9.10,1:3:6.7:11.9.10,(10.09,.76,;9.35,2.05,;7.85,2.05,;10.09,3.35,;11.39,2.6,;10.09,4.89,;10.86,3.55,;10.3,2.58,;8.76,2.58,;7.43,3.35,;7.43,4.89,;8.76,5.66,;6.09,5.66,;6.09,7.2,;7.43,7.97,;4.76,7.97,;4.76,9.51,;3.43,10.28,;3.43,7.2,;3.43,5.66,;2.09,4.89,;.76,5.66,;.76,7.2,;2.09,7.97,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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0.480n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from human recombinant M2 receptor expressed in CHO cells after 2 hrs by filter binding assay


J Med Chem 54: 6888-904 (2011)


Article DOI: 10.1021/jm200884j
BindingDB Entry DOI: 10.7270/Q2CZ37JW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens (Human))
BDBM50355610
PNG
(CHEMBL1237108)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:4:3:6.7:11.9.10,1:3:6.7:11.9.10,(10.09,.76,;9.35,2.05,;7.85,2.05,;10.09,3.35,;11.39,2.6,;10.09,4.89,;10.86,3.55,;10.3,2.58,;8.76,2.58,;7.43,3.35,;7.43,4.89,;8.76,5.66,;6.09,5.66,;6.09,7.2,;7.43,7.97,;4.76,7.97,;4.76,9.51,;3.43,10.28,;3.43,7.2,;3.43,5.66,;2.09,4.89,;.76,5.66,;.76,7.2,;2.09,7.97,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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1.04n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from human recombinant M5 receptor expressed in CHO cells after 24 hrs by filter binding assay


J Med Chem 54: 6888-904 (2011)


Article DOI: 10.1021/jm200884j
BindingDB Entry DOI: 10.7270/Q2CZ37JW
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 2


(Homo sapiens (Human))
BDBM50355610
PNG
(CHEMBL1237108)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:4:3:6.7:11.9.10,1:3:6.7:11.9.10,(10.09,.76,;9.35,2.05,;7.85,2.05,;10.09,3.35,;11.39,2.6,;10.09,4.89,;10.86,3.55,;10.3,2.58,;8.76,2.58,;7.43,3.35,;7.43,4.89,;8.76,5.66,;6.09,5.66,;6.09,7.2,;7.43,7.97,;4.76,7.97,;4.76,9.51,;3.43,10.28,;3.43,7.2,;3.43,5.66,;2.09,4.89,;.76,5.66,;.76,7.2,;2.09,7.97,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL




Toxicol Sci 136: 216-41 (2013)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 4


(Homo sapiens (Human))
BDBM50355610
PNG
(CHEMBL1237108)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:4:3:6.7:11.9.10,1:3:6.7:11.9.10,(10.09,.76,;9.35,2.05,;7.85,2.05,;10.09,3.35,;11.39,2.6,;10.09,4.89,;10.86,3.55,;10.3,2.58,;8.76,2.58,;7.43,3.35,;7.43,4.89,;8.76,5.66,;6.09,5.66,;6.09,7.2,;7.43,7.97,;4.76,7.97,;4.76,9.51,;3.43,10.28,;3.43,7.2,;3.43,5.66,;2.09,4.89,;.76,5.66,;.76,7.2,;2.09,7.97,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL




Toxicol Sci 136: 216-41 (2013)

More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50355610
PNG
(CHEMBL1237108)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:4:3:6.7:11.9.10,1:3:6.7:11.9.10,(10.09,.76,;9.35,2.05,;7.85,2.05,;10.09,3.35,;11.39,2.6,;10.09,4.89,;10.86,3.55,;10.3,2.58,;8.76,2.58,;7.43,3.35,;7.43,4.89,;8.76,5.66,;6.09,5.66,;6.09,7.2,;7.43,7.97,;4.76,7.97,;4.76,9.51,;3.43,10.28,;3.43,7.2,;3.43,5.66,;2.09,4.89,;.76,5.66,;.76,7.2,;2.09,7.97,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL




Toxicol Sci 136: 216-41 (2013)

More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Homo sapiens (Human))
BDBM50355610
PNG
(CHEMBL1237108)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:4:3:6.7:11.9.10,1:3:6.7:11.9.10,(10.09,.76,;9.35,2.05,;7.85,2.05,;10.09,3.35,;11.39,2.6,;10.09,4.89,;10.86,3.55,;10.3,2.58,;8.76,2.58,;7.43,3.35,;7.43,4.89,;8.76,5.66,;6.09,5.66,;6.09,7.2,;7.43,7.97,;4.76,7.97,;4.76,9.51,;3.43,10.28,;3.43,7.2,;3.43,5.66,;2.09,4.89,;.76,5.66,;.76,7.2,;2.09,7.97,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL




Toxicol Sci 136: 216-41 (2013)

More data for this
Ligand-Target Pair