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BDBM50194640 (2R)-1-((2S,4R)-4-hydroxy-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-yl)carbonyl-N-(4-piperidinylmethyl)pyrrolidine-2-carboxamide::CHEMBL215180

SMILES: O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC1CCNCC1

InChI Key: InChIKey=CNPFYHSXAKKLOF-SLGZMBILSA-N

Data: 10 KI

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 10 hits for monomerid = 50194640   
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))
BDBM50194640
PNG
((2R)-1-((2S,4R)-4-hydroxy-1-[3,3,3-tris(4-fluoroph...)
Show SMILES O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC1CCNCC1
Show InChI InChI=1S/C37H41F3N4O4/c38-28-9-3-25(4-10-28)37(26-5-11-29(39)12-6-26,27-7-13-30(40)14-8-27)21-34(46)44-23-31(45)20-33(44)36(48)43-19-1-2-32(43)35(47)42-22-24-15-17-41-18-16-24/h3-14,24,31-33,41,45H,1-2,15-23H2,(H,42,47)/t31-,32-,33+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells


J Med Chem 49: 5653-63 (2006)


Article DOI: 10.1021/jm051205r
BindingDB Entry DOI: 10.7270/Q2F76C6K
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50194640
PNG
((2R)-1-((2S,4R)-4-hydroxy-1-[3,3,3-tris(4-fluoroph...)
Show SMILES O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC1CCNCC1
Show InChI InChI=1S/C37H41F3N4O4/c38-28-9-3-25(4-10-28)37(26-5-11-29(39)12-6-26,27-7-13-30(40)14-8-27)21-34(46)44-23-31(45)20-33(44)36(48)43-19-1-2-32(43)35(47)42-22-24-15-17-41-18-16-24/h3-14,24,31-33,41,45H,1-2,15-23H2,(H,42,47)/t31-,32-,33+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human M3 muscarinic receptor


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50194640
PNG
((2R)-1-((2S,4R)-4-hydroxy-1-[3,3,3-tris(4-fluoroph...)
Show SMILES O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC1CCNCC1
Show InChI InChI=1S/C37H41F3N4O4/c38-28-9-3-25(4-10-28)37(26-5-11-29(39)12-6-26,27-7-13-30(40)14-8-27)21-34(46)44-23-31(45)20-33(44)36(48)43-19-1-2-32(43)35(47)42-22-24-15-17-41-18-16-24/h3-14,24,31-33,41,45H,1-2,15-23H2,(H,42,47)/t31-,32-,33+/m1/s1
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42n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]NMS binding to human cloned M4 receptor expressed in CHO cells


J Med Chem 49: 5653-63 (2006)


Article DOI: 10.1021/jm051205r
BindingDB Entry DOI: 10.7270/Q2F76C6K
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50194640
PNG
((2R)-1-((2S,4R)-4-hydroxy-1-[3,3,3-tris(4-fluoroph...)
Show SMILES O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC1CCNCC1
Show InChI InChI=1S/C37H41F3N4O4/c38-28-9-3-25(4-10-28)37(26-5-11-29(39)12-6-26,27-7-13-30(40)14-8-27)21-34(46)44-23-31(45)20-33(44)36(48)43-19-1-2-32(43)35(47)42-22-24-15-17-41-18-16-24/h3-14,24,31-33,41,45H,1-2,15-23H2,(H,42,47)/t31-,32-,33+/m1/s1
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42n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human M4 muscarinic receptor


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50194640
PNG
((2R)-1-((2S,4R)-4-hydroxy-1-[3,3,3-tris(4-fluoroph...)
Show SMILES O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC1CCNCC1
Show InChI InChI=1S/C37H41F3N4O4/c38-28-9-3-25(4-10-28)37(26-5-11-29(39)12-6-26,27-7-13-30(40)14-8-27)21-34(46)44-23-31(45)20-33(44)36(48)43-19-1-2-32(43)35(47)42-22-24-15-17-41-18-16-24/h3-14,24,31-33,41,45H,1-2,15-23H2,(H,42,47)/t31-,32-,33+/m1/s1
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170n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human M1 muscarinic receptor


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50194640
PNG
((2R)-1-((2S,4R)-4-hydroxy-1-[3,3,3-tris(4-fluoroph...)
Show SMILES O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC1CCNCC1
Show InChI InChI=1S/C37H41F3N4O4/c38-28-9-3-25(4-10-28)37(26-5-11-29(39)12-6-26,27-7-13-30(40)14-8-27)21-34(46)44-23-31(45)20-33(44)36(48)43-19-1-2-32(43)35(47)42-22-24-15-17-41-18-16-24/h3-14,24,31-33,41,45H,1-2,15-23H2,(H,42,47)/t31-,32-,33+/m1/s1
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170n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]NMS binding to human cloned M1 receptor expressed in CHO cells


J Med Chem 49: 5653-63 (2006)


Article DOI: 10.1021/jm051205r
BindingDB Entry DOI: 10.7270/Q2F76C6K
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50194640
PNG
((2R)-1-((2S,4R)-4-hydroxy-1-[3,3,3-tris(4-fluoroph...)
Show SMILES O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC1CCNCC1
Show InChI InChI=1S/C37H41F3N4O4/c38-28-9-3-25(4-10-28)37(26-5-11-29(39)12-6-26,27-7-13-30(40)14-8-27)21-34(46)44-23-31(45)20-33(44)36(48)43-19-1-2-32(43)35(47)42-22-24-15-17-41-18-16-24/h3-14,24,31-33,41,45H,1-2,15-23H2,(H,42,47)/t31-,32-,33+/m1/s1
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490n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human M2 muscarinic receptor


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50194640
PNG
((2R)-1-((2S,4R)-4-hydroxy-1-[3,3,3-tris(4-fluoroph...)
Show SMILES O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC1CCNCC1
Show InChI InChI=1S/C37H41F3N4O4/c38-28-9-3-25(4-10-28)37(26-5-11-29(39)12-6-26,27-7-13-30(40)14-8-27)21-34(46)44-23-31(45)20-33(44)36(48)43-19-1-2-32(43)35(47)42-22-24-15-17-41-18-16-24/h3-14,24,31-33,41,45H,1-2,15-23H2,(H,42,47)/t31-,32-,33+/m1/s1
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490n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]NMS binding to human cloned M2 receptor expressed in CHO cells


J Med Chem 49: 5653-63 (2006)


Article DOI: 10.1021/jm051205r
BindingDB Entry DOI: 10.7270/Q2F76C6K
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens (Human))
BDBM50194640
PNG
((2R)-1-((2S,4R)-4-hydroxy-1-[3,3,3-tris(4-fluoroph...)
Show SMILES O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC1CCNCC1
Show InChI InChI=1S/C37H41F3N4O4/c38-28-9-3-25(4-10-28)37(26-5-11-29(39)12-6-26,27-7-13-30(40)14-8-27)21-34(46)44-23-31(45)20-33(44)36(48)43-19-1-2-32(43)35(47)42-22-24-15-17-41-18-16-24/h3-14,24,31-33,41,45H,1-2,15-23H2,(H,42,47)/t31-,32-,33+/m1/s1
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3.50E+3n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]NMS binding to human cloned M5 receptor expressed in CHO cells


J Med Chem 49: 5653-63 (2006)


Article DOI: 10.1021/jm051205r
BindingDB Entry DOI: 10.7270/Q2F76C6K
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens (Human))
BDBM50194640
PNG
((2R)-1-((2S,4R)-4-hydroxy-1-[3,3,3-tris(4-fluoroph...)
Show SMILES O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC1CCNCC1
Show InChI InChI=1S/C37H41F3N4O4/c38-28-9-3-25(4-10-28)37(26-5-11-29(39)12-6-26,27-7-13-30(40)14-8-27)21-34(46)44-23-31(45)20-33(44)36(48)43-19-1-2-32(43)35(47)42-22-24-15-17-41-18-16-24/h3-14,24,31-33,41,45H,1-2,15-23H2,(H,42,47)/t31-,32-,33+/m1/s1
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3.50E+3n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human M5 muscarinic receptor


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair