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Compile Data Set for Download or QSAR

Found 49 hits with Last Name = 'bock' and Initial = 'a'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Vitamin D3 receptor


(Rattus norvegicus)		BDBM50200182
PNG
((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r|
Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
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 0.100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR

J Med Chem 52: 3496-504 (2009)


Article DOI: 10.1021/jm9001583
BindingDB Entry DOI: 10.7270/Q2KH0N72
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Vitamin D3 receptor


(Rattus norvegicus)		BDBM50200182
PNG
((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r|
Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
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 0.100n/an/an/an/an/an/an/an/a



University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of radiolabelled 1alpha, 25-(OH)2D3 from recombinant rat VDR

J Med Chem 54: 6832-42 (2011)


Article DOI: 10.1021/jm200743p
BindingDB Entry DOI: 10.7270/Q2K35V1M
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Vitamin D3 receptor


(Rattus norvegicus)		BDBM50293284
PNG
((4R,7aR,Z)-6-((E)-2-((1R,3aS,7aR)-1-((R)-6-hydroxy...)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C2=CCO[C@@H]2C1=C |r,t:27|
Show InChI InChI=1S/C29H44O3/c1-19(8-6-15-28(3,4)31)24-12-13-25-21(9-7-16-29(24,25)5)10-11-22-18-26(30)23-14-17-32-27(23)20(22)2/h10-11,14,19,24-27,30-31H,2,6-9,12-13,15-18H2,1,3-5H3/b21-10+,22-11-/t19-,24-,25+,26-,27-,29-/m1/s1
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 0.200n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR

J Med Chem 52: 3496-504 (2009)


Article DOI: 10.1021/jm9001583
BindingDB Entry DOI: 10.7270/Q2KH0N72
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Rattus norvegicus)		BDBM50353860
PNG
(CHEMBL1830164)
Show SMILES CC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)\C(=C/CCO)[C@H](O)C1=C |r|
Show InChI InChI=1S/C26H40O3/c1-5-17(2)22-12-13-23-19(8-6-14-26(22,23)4)10-11-20-16-24(28)21(9-7-15-27)25(29)18(20)3/h9-11,17,22-25,27-29H,3,5-8,12-16H2,1-2,4H3/b19-10+,20-11-,21-9+/t17-,22-,23+,24-,25-,26-/m1/s1
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 0.300n/an/an/an/an/an/an/an/a



University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of radiolabelled 1alpha, 25-(OH)2D3 from recombinant rat VDR

J Med Chem 54: 6832-42 (2011)


Article DOI: 10.1021/jm200743p
BindingDB Entry DOI: 10.7270/Q2K35V1M
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Rattus norvegicus)		BDBM50353862
PNG
(CHEMBL1830166)
Show SMILES CCC(C)(C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)\C(=C/CCO)[C@H](O)C1=C |r|
Show InChI InChI=1S/C27H42O3/c1-6-26(3,4)24-14-13-22-19(9-7-15-27(22,24)5)11-12-20-17-23(29)21(10-8-16-28)25(30)18(20)2/h10-12,22-25,28-30H,2,6-9,13-17H2,1,3-5H3/b19-11+,20-12-,21-10+/t22-,23+,24+,25+,27-/m0/s1
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 0.300n/an/an/an/an/an/an/an/a



University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of radiolabelled 1alpha, 25-(OH)2D3 from recombinant rat VDR

J Med Chem 54: 6832-42 (2011)


Article DOI: 10.1021/jm200743p
BindingDB Entry DOI: 10.7270/Q2K35V1M
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Rattus norvegicus)		BDBM50353861
PNG
(CHEMBL1830165)
Show SMILES CC[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)\C(=C/CCO)[C@H](O)C1=C |r|
Show InChI InChI=1S/C26H40O3/c1-5-17(2)22-12-13-23-19(8-6-14-26(22,23)4)10-11-20-16-24(28)21(9-7-15-27)25(29)18(20)3/h9-11,17,22-25,27-29H,3,5-8,12-16H2,1-2,4H3/b19-10+,20-11-,21-9+/t17-,22+,23-,24+,25+,26+/m0/s1
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 0.300n/an/an/an/an/an/an/an/a



University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of radiolabelled 1alpha, 25-(OH)2D3 from recombinant rat VDR

J Med Chem 54: 6832-42 (2011)


Article DOI: 10.1021/jm200743p
BindingDB Entry DOI: 10.7270/Q2K35V1M
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Rattus norvegicus)		BDBM50353864
PNG
(CHEMBL1830168)
Show SMILES CC(C)C[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)\C(=C/CCO)[C@H](O)C1=C |r|
Show InChI InChI=1S/C28H44O3/c1-18(2)16-19(3)24-12-13-25-21(8-6-14-28(24,25)5)10-11-22-17-26(30)23(9-7-15-29)27(31)20(22)4/h9-11,18-19,24-27,29-31H,4,6-8,12-17H2,1-3,5H3/b21-10+,22-11-,23-9+/t19-,24+,25-,26+,27+,28+/m0/s1
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 0.400n/an/an/an/an/an/an/an/a



University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of radiolabelled 1alpha, 25-(OH)2D3 from recombinant rat VDR

J Med Chem 54: 6832-42 (2011)


Article DOI: 10.1021/jm200743p
BindingDB Entry DOI: 10.7270/Q2K35V1M
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Rattus norvegicus)		BDBM50353863
PNG
(CHEMBL1830167)
Show SMILES CC(C)C[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)\C(=C/CCO)[C@H](O)C1=C |r|
Show InChI InChI=1S/C28H44O3/c1-18(2)16-19(3)24-12-13-25-21(8-6-14-28(24,25)5)10-11-22-17-26(30)23(9-7-15-29)27(31)20(22)4/h9-11,18-19,24-27,29-31H,4,6-8,12-17H2,1-3,5H3/b21-10+,22-11-,23-9+/t19-,24-,25+,26-,27-,28-/m1/s1
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 3n/an/an/an/an/an/an/an/a



University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of radiolabelled 1alpha, 25-(OH)2D3 from recombinant rat VDR

J Med Chem 54: 6832-42 (2011)


Article DOI: 10.1021/jm200743p
BindingDB Entry DOI: 10.7270/Q2K35V1M
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Rattus norvegicus)		BDBM50186661
PNG
(1alpha,25-dihydroxy-2-(3'-hydroxypropylidene)-19-n...)
Show SMILES C[C@H](CCCC(C)(C)C)C1CCC2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Show InChI InChI=1S/C28H46O2/c1-19(9-7-15-27(3,4)5)24-13-14-25-21(10-8-16-28(24,25)6)11-12-22-17-23(29)18-26(30)20(22)2/h11-12,19,23-26,29-30H,2,7-10,13-18H2,1,3-6H3/b21-11+,22-12-/t19-,23-,24?,25?,26+,28-/m1/s1
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 11n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha25-(OH)2D3 from rat recombinant VDR

J Med Chem 49: 2909-20 (2006)


Article DOI: 10.1021/jm051082a
BindingDB Entry DOI: 10.7270/Q2PZ58FH
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Rattus norvegicus)		BDBM50186664
PNG
((E)-1alpha,25-dihydroxy-2-[3''-hydroxypropylidene]...)
Show SMILES C[C@H](CCCC(C)(C)O)C1CCC2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(=CCCO)[C@H](O)C1 |wU:17.19,23.25,wD:1.0,30.32,(-.61,-13.17,;.42,-14.31,;1.93,-13.99,;2.96,-15.14,;4.47,-14.82,;5.5,-15.96,;4.38,-17.02,;6.62,-14.91,;6.58,-17.05,;-.05,-15.78,;.85,-17.03,;-.05,-18.27,;-1.52,-17.8,;-2.85,-18.56,;-4.18,-17.8,;-4.18,-16.26,;-2.85,-15.48,;-1.52,-16.26,;-1.53,-14.72,;-2.85,-20.1,;-4.18,-20.87,;-4.18,-22.41,;-2.84,-23.18,;-2.85,-24.72,;-1.52,-25.5,;-4.19,-25.49,;-4.19,-27.03,;-5.53,-27.79,;-5.54,-29.33,;-6.87,-30.1,;-5.51,-24.71,;-6.85,-25.47,;-5.51,-23.18,)|
Show InChI InChI=1S/C29H48O4/c1-20(8-5-15-28(2,3)33)24-13-14-25-22(9-6-16-29(24,25)4)12-11-21-18-26(31)23(10-7-17-30)27(32)19-21/h10-12,20,24-27,30-33H,5-9,13-19H2,1-4H3/b21-11-,22-12+,23-10+/t20-,24?,25?,26-,27-,29-/m1/s1
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 13n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha25-(OH)2D3 from rat recombinant VDR

J Med Chem 49: 2909-20 (2006)


Article DOI: 10.1021/jm051082a
BindingDB Entry DOI: 10.7270/Q2PZ58FH
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Rattus norvegicus)		BDBM50186662
PNG
((E)-(20S)-1alpha,25-dihydroxy-2-[3''-hydroxypropyl...)
Show SMILES C[C@@H](CCCC(C)(C)O)C1CCC2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(=CCCO)[C@H](O)C1 |wU:1.0,17.19,23.25,wD:30.32,(-.61,-32.47,;.42,-33.61,;1.92,-33.29,;2.95,-34.44,;4.46,-34.12,;5.49,-35.26,;4.37,-36.32,;6.61,-34.21,;6.57,-36.35,;-.06,-35.08,;.85,-36.32,;-.06,-37.57,;-1.53,-37.09,;-2.86,-37.85,;-4.18,-37.09,;-4.18,-35.55,;-2.86,-34.77,;-1.53,-35.55,;-1.54,-34.01,;-2.86,-39.39,;-4.19,-40.16,;-4.19,-41.7,;-2.85,-42.47,;-2.86,-44.02,;-1.52,-44.79,;-4.19,-44.78,;-4.2,-46.32,;-5.54,-47.09,;-5.54,-48.63,;-6.88,-49.39,;-5.52,-44.01,;-6.86,-44.77,;-5.52,-42.47,)|
Show InChI InChI=1S/C29H48O4/c1-20(8-5-15-28(2,3)33)24-13-14-25-22(9-6-16-29(24,25)4)12-11-21-18-26(31)23(10-7-17-30)27(32)19-21/h10-12,20,24-27,30-33H,5-9,13-19H2,1-4H3/b21-11-,22-12+,23-10+/t20-,24?,25?,26+,27+,29+/m0/s1
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 15n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha25-(OH)2D3 from rat recombinant VDR

J Med Chem 49: 2909-20 (2006)


Article DOI: 10.1021/jm051082a
BindingDB Entry DOI: 10.7270/Q2PZ58FH
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Rattus norvegicus)		BDBM50186666
PNG
(CHEMBL207889 | E-1,25-dihydroxy-2-[3-(methoxymetho...)
Show SMILES COCOCCC=C1[C@H](O)CC(C[C@H]1O)=C\C=C1/CCC[C@]2(C)C(CCC12)[C@H](C)CCCC(C)(C)O |wU:21.22,8.8,wD:27.30,13.14,(5.91,-9.66,;7.24,-10.44,;8.57,-9.67,;9.9,-10.45,;11.24,-9.69,;11.25,-8.15,;12.58,-7.38,;12.59,-5.84,;13.93,-5.07,;15.26,-5.85,;13.94,-3.53,;12.59,-2.76,;11.27,-3.53,;11.26,-5.06,;9.92,-5.83,;12.59,-1.22,;13.93,-.45,;13.93,1.09,;12.6,1.85,;12.6,3.39,;13.93,4.17,;15.26,3.39,;15.24,4.93,;16.72,3.87,;17.63,2.62,;16.72,1.37,;15.26,1.85,;17.2,5.33,;16.17,6.48,;18.71,5.65,;19.74,4.51,;21.24,4.83,;22.27,3.68,;21.16,2.62,;23.4,4.74,;23.36,2.6,)|
Show InChI InChI=1S/C31H52O5/c1-22(9-6-16-30(2,3)34)26-14-15-27-24(10-7-17-31(26,27)4)13-12-23-19-28(32)25(29(33)20-23)11-8-18-36-21-35-5/h11-13,22,26-29,32-34H,6-10,14-21H2,1-5H3/b23-12-,24-13+,25-11+/t22-,26?,27?,28-,29-,31-/m1/s1
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 50n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha25-(OH)2D3 from rat recombinant VDR

J Med Chem 49: 2909-20 (2006)


Article DOI: 10.1021/jm051082a
BindingDB Entry DOI: 10.7270/Q2PZ58FH
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Rattus norvegicus)		BDBM50293283
PNG
((4R,7aR,Z)-6-((E)-2-((1R,3aS,7aR)-1-((R)-6-hydroxy...)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@H]2OCC=C2[C@H](O)C1=C |r,c:28|
Show InChI InChI=1S/C29H44O3/c1-19(8-6-15-28(3,4)31)24-12-13-25-21(9-7-16-29(24,25)5)10-11-22-18-26-23(14-17-32-26)27(30)20(22)2/h10-11,14,19,24-27,30-31H,2,6-9,12-13,15-18H2,1,3-5H3/b21-10+,22-11-/t19-,24-,25+,26-,27-,29-/m1/s1
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 60n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR

J Med Chem 52: 3496-504 (2009)


Article DOI: 10.1021/jm9001583
BindingDB Entry DOI: 10.7270/Q2KH0N72
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Rattus norvegicus)		BDBM50186664
PNG
((E)-1alpha,25-dihydroxy-2-[3''-hydroxypropylidene]...)
Show SMILES C[C@H](CCCC(C)(C)O)C1CCC2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(=CCCO)[C@H](O)C1 |wU:17.19,23.25,wD:1.0,30.32,(-.61,-13.17,;.42,-14.31,;1.93,-13.99,;2.96,-15.14,;4.47,-14.82,;5.5,-15.96,;4.38,-17.02,;6.62,-14.91,;6.58,-17.05,;-.05,-15.78,;.85,-17.03,;-.05,-18.27,;-1.52,-17.8,;-2.85,-18.56,;-4.18,-17.8,;-4.18,-16.26,;-2.85,-15.48,;-1.52,-16.26,;-1.53,-14.72,;-2.85,-20.1,;-4.18,-20.87,;-4.18,-22.41,;-2.84,-23.18,;-2.85,-24.72,;-1.52,-25.5,;-4.19,-25.49,;-4.19,-27.03,;-5.53,-27.79,;-5.54,-29.33,;-6.87,-30.1,;-5.51,-24.71,;-6.85,-25.47,;-5.51,-23.18,)|
Show InChI InChI=1S/C29H48O4/c1-20(8-5-15-28(2,3)33)24-13-14-25-22(9-6-16-29(24,25)4)12-11-21-18-26(31)23(10-7-17-30)27(32)19-21/h10-12,20,24-27,30-33H,5-9,13-19H2,1-4H3/b21-11-,22-12+,23-10+/t20-,24?,25?,26-,27-,29-/m1/s1
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 61n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha25-(OH)2D3 from rat recombinant VDR

J Med Chem 49: 2909-20 (2006)


Article DOI: 10.1021/jm051082a
BindingDB Entry DOI: 10.7270/Q2PZ58FH
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Rattus norvegicus)		BDBM50186662
PNG
((E)-(20S)-1alpha,25-dihydroxy-2-[3''-hydroxypropyl...)
Show SMILES C[C@@H](CCCC(C)(C)O)C1CCC2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(=CCCO)[C@H](O)C1 |wU:1.0,17.19,23.25,wD:30.32,(-.61,-32.47,;.42,-33.61,;1.92,-33.29,;2.95,-34.44,;4.46,-34.12,;5.49,-35.26,;4.37,-36.32,;6.61,-34.21,;6.57,-36.35,;-.06,-35.08,;.85,-36.32,;-.06,-37.57,;-1.53,-37.09,;-2.86,-37.85,;-4.18,-37.09,;-4.18,-35.55,;-2.86,-34.77,;-1.53,-35.55,;-1.54,-34.01,;-2.86,-39.39,;-4.19,-40.16,;-4.19,-41.7,;-2.85,-42.47,;-2.86,-44.02,;-1.52,-44.79,;-4.19,-44.78,;-4.2,-46.32,;-5.54,-47.09,;-5.54,-48.63,;-6.88,-49.39,;-5.52,-44.01,;-6.86,-44.77,;-5.52,-42.47,)|
Show InChI InChI=1S/C29H48O4/c1-20(8-5-15-28(2,3)33)24-13-14-25-22(9-6-16-29(24,25)4)12-11-21-18-26(31)23(10-7-17-30)27(32)19-21/h10-12,20,24-27,30-33H,5-9,13-19H2,1-4H3/b21-11-,22-12+,23-10+/t20-,24?,25?,26+,27+,29+/m0/s1
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 62n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha25-(OH)2D3 from rat recombinant VDR

J Med Chem 49: 2909-20 (2006)


Article DOI: 10.1021/jm051082a
BindingDB Entry DOI: 10.7270/Q2PZ58FH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50008072
PNG
((+)-pilocarpine | (3S,4R)-3-ethyl-4-[(1-methyl-1H-...)
Show SMILES CC[C@H]1[C@@H](Cc2cncn2C)COC1=O |r|
Show InChI InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
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PubMed
 7.94E+3n/an/an/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M1 acetylcholine receptor (unknown origin)

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM10759
PNG
(2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...)
Show SMILES CC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
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 1.26E+4n/an/an/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M1 acetylcholine receptor (unknown origin)

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50008072
PNG
((+)-pilocarpine | (3S,4R)-3-ethyl-4-[(1-methyl-1H-...)
Show SMILES CC[C@H]1[C@@H](Cc2cncn2C)COC1=O |r|
Show InChI InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
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n/an/an/a 2.69E+3n/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M1 acetylcholine receptor expressed in CHO cell membranes by radioligand binding assay

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50075196
PNG
(CHEMBL3414838)
Show SMILES [Br-].C[N+](C)(CCCCNC(=O)c1cn(Cc2ccccc2)c2c(F)cccc2c1=O)CC#CCOC1=NOCC1 |t:37|
Show InChI InChI=1S/C30H33FN4O4/c1-35(2,18-8-9-19-38-27-15-20-39-33-27)17-7-6-16-32-30(37)25-22-34(21-23-11-4-3-5-12-23)28-24(29(25)36)13-10-14-26(28)31/h3-5,10-14,22H,6-7,15-21H2,1-2H3/p+1
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n/an/an/a 151n/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M1 acetylcholine receptor expressed in CHO cell membranes by radioligand binding assay

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50075197
PNG
(CHEMBL3414839)
Show SMILES [Br-].C[N+](C)(CCCCNC(=O)c1cn(Cc2ccccc2)c2cc(Br)ccc2c1=O)CC#CCOC1=NOCC1 |t:37|
Show InChI InChI=1S/C30H33BrN4O4/c1-35(2,17-8-9-18-38-28-14-19-39-33-28)16-7-6-15-32-30(37)26-22-34(21-23-10-4-3-5-11-23)27-20-24(31)12-13-25(27)29(26)36/h3-5,10-13,20,22H,6-7,14-19,21H2,1-2H3/p+1
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n/an/an/a 141n/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M1 acetylcholine receptor expressed in CHO cell membranes by radioligand binding assay

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50075198
PNG
(CHEMBL3414840)
Show SMILES [Br-].C[N+](C)(CCCCNC(=O)c1cn(Cc2ccccc2)c2cc(Cl)c(F)cc2c1=O)CC#CCOC1=NOCC1 |t:38|
Show InChI InChI=1S/C30H32ClFN4O4/c1-36(2,15-8-9-16-39-28-12-17-40-34-28)14-7-6-13-33-30(38)24-21-35(20-22-10-4-3-5-11-22)27-19-25(31)26(32)18-23(27)29(24)37/h3-5,10-11,18-19,21H,6-7,12-17,20H2,1-2H3/p+1
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n/an/an/a 72n/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M1 acetylcholine receptor expressed in CHO cell membranes by radioligand binding assay

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50075199
PNG
(CHEMBL3414841)
Show SMILES [Br-].C[N+](C)(CCCCCCNC(=O)c1cn(Cc2ccccc2)c2c(F)cccc2c1=O)CC#CCOC1=NOCC1 |t:39|
Show InChI InChI=1S/C32H37FN4O4/c1-37(2,20-10-11-21-40-29-17-22-41-35-29)19-9-4-3-8-18-34-32(39)27-24-36(23-25-13-6-5-7-14-25)30-26(31(27)38)15-12-16-28(30)33/h5-7,12-16,24H,3-4,8-9,17-23H2,1-2H3/p+1
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n/an/an/a 490n/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M1 acetylcholine receptor expressed in CHO cell membranes by radioligand binding assay

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50075200
PNG
(CHEMBL3414842)
Show SMILES [Br-].C[N+](C)(CCCCCCNC(=O)c1cn(Cc2ccccc2)c2cc(Br)ccc2c1=O)CC#CCOC1=NOCC1 |t:39|
Show InChI InChI=1S/C32H37BrN4O4/c1-37(2,19-10-11-20-40-30-16-21-41-35-30)18-9-4-3-8-17-34-32(39)28-24-36(23-25-12-6-5-7-13-25)29-22-26(33)14-15-27(29)31(28)38/h5-7,12-15,22,24H,3-4,8-9,16-21,23H2,1-2H3/p+1
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n/an/an/a 74n/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M1 acetylcholine receptor expressed in CHO cell membranes by radioligand binding assay

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50075201
PNG
(CHEMBL3414843)
Show SMILES [Br-].C[N+](C)(CCCCCCNC(=O)c1cn(Cc2ccccc2)c2cc(Cl)c(F)cc2c1=O)CC#CCOC1=NOCC1 |t:40|
Show InChI InChI=1S/C32H36ClFN4O4/c1-38(2,17-10-11-18-41-30-14-19-42-36-30)16-9-4-3-8-15-35-32(40)26-23-37(22-24-12-6-5-7-13-24)29-21-27(33)28(34)20-25(29)31(26)39/h5-7,12-13,20-21,23H,3-4,8-9,14-19,22H2,1-2H3/p+1
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n/an/an/a 851n/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M1 acetylcholine receptor expressed in CHO cell membranes by radioligand binding assay

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50075202
PNG
(CHEMBL3414844)
Show SMILES [Br-].C[N+](C)(CCCCCCNC(=O)c1cn(Cc2ccccc2)c2ccc(F)cc2c1=O)CC#CCOC1=NOCC1 |t:39|
Show InChI InChI=1S/C32H37FN4O4/c1-37(2,19-10-11-20-40-30-16-21-41-35-30)18-9-4-3-8-17-34-32(39)28-24-36(23-25-12-6-5-7-13-25)29-15-14-26(33)22-27(29)31(28)38/h5-7,12-15,22,24H,3-4,8-9,16-21,23H2,1-2H3/p+1
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n/an/an/a 151n/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M1 acetylcholine receptor expressed in CHO cell membranes by radioligand binding assay

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50008072
PNG
((+)-pilocarpine | (3S,4R)-3-ethyl-4-[(1-methyl-1H-...)
Show SMILES CC[C@H]1[C@@H](Cc2cncn2C)COC1=O |r|
Show InChI InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
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n/an/an/a 2.69E+3n/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M1 acetylcholine receptor (unknown origin)

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM10759
PNG
(2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...)
Show SMILES CC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
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n/an/an/a 1.74E+4n/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M1 acetylcholine receptor (unknown origin)

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Rattus norvegicus)		BDBM50200182
PNG
((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r|
Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
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n/an/an/an/a 0.200n/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Activity at VDR in rat osteosarcoma cells assessed as 24-hydroxylase transcription by reporter gene assay

J Med Chem 50: 6154-64 (2007)


Article DOI: 10.1021/jm070635+
BindingDB Entry DOI: 10.7270/Q2DB82PM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Vitamin D3 receptor


(Rattus norvegicus)		BDBM50292315
PNG
((5R,8aR,Z)-7-((E)-2-((3aS,7aR)-1-((R)-6-hydroxy-6-...)
Show SMILES C[C@H](CCCC(C)(C)O)C1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C2=CCCO[C@@H]2C1 |w:9.9,t:27|
Show InChI InChI=1S/C29H46O3/c1-20(8-5-15-28(2,3)31)24-13-14-25-22(9-6-16-29(24,25)4)12-11-21-18-26(30)23-10-7-17-32-27(23)19-21/h10-12,20,24-27,30-31H,5-9,13-19H2,1-4H3/b21-11-,22-12+/t20-,24?,25+,26-,27-,29-/m1/s1
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n/an/an/an/a 100n/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Activity at VDR in rat osteosarcoma cells assessed as 24-hydroxylase transcription by reporter gene assay

J Med Chem 50: 6154-64 (2007)


Article DOI: 10.1021/jm070635+
BindingDB Entry DOI: 10.7270/Q2DB82PM
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Rattus norvegicus)		BDBM50292315
PNG
((5R,8aR,Z)-7-((E)-2-((3aS,7aR)-1-((R)-6-hydroxy-6-...)
Show SMILES C[C@H](CCCC(C)(C)O)C1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C2=CCCO[C@@H]2C1 |w:9.9,t:27|
Show InChI InChI=1S/C29H46O3/c1-20(8-5-15-28(2,3)31)24-13-14-25-22(9-6-16-29(24,25)4)12-11-21-18-26(30)23-10-7-17-32-27(23)19-21/h10-12,20,24-27,30-31H,5-9,13-19H2,1-4H3/b21-11-,22-12+/t20-,24?,25+,26-,27-,29-/m1/s1
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n/an/an/an/a 30n/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of 1-alpha,25-dihydroxyvitamin from rat recombinant VDR

J Med Chem 50: 6154-64 (2007)


Article DOI: 10.1021/jm070635+
BindingDB Entry DOI: 10.7270/Q2DB82PM
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Rattus norvegicus)		BDBM50292316
PNG
((5R,8aR,E)-7-((E)-2-((3aS,7aR)-1-((R)-6-hydroxy-6-...)
Show SMILES C[C@H](CCCC(C)(C)O)C1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)C2=CCCO[C@@H]2C1 |w:9.9,t:27|
Show InChI InChI=1S/C29H46O3/c1-20(8-5-15-28(2,3)31)24-13-14-25-22(9-6-16-29(24,25)4)12-11-21-18-26(30)23-10-7-17-32-27(23)19-21/h10-12,20,24-27,30-31H,5-9,13-19H2,1-4H3/b21-11+,22-12+/t20-,24?,25+,26-,27-,29-/m1/s1
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n/an/an/an/a 1.00E+4n/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of 1-alpha,25-dihydroxyvitamin from rat recombinant VDR

J Med Chem 50: 6154-64 (2007)


Article DOI: 10.1021/jm070635+
BindingDB Entry DOI: 10.7270/Q2DB82PM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50448377
PNG
(CHEMBL3121473)
Show SMILES C[N+](C)(C)CC#CCOC1=NOCC1 |t:9|
Show InChI InChI=1S/C10H17N2O2/c1-12(2,3)7-4-5-8-13-10-6-9-14-11-10/h6-9H2,1-3H3/q+1
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n/an/an/a 2.14E+3n/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M1 acetylcholine receptor expressed in CHO cell membranes by radioligand binding assay

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM10759
PNG
(2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...)
Show SMILES CC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
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n/an/an/a 1.74E+4n/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M1 acetylcholine receptor expressed in CHO cell membranes by radioligand binding assay

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50313638
PNG
(1-(4-methoxybenzyl)-4-oxo-1,4-dihydroquinoline-3-c...)
Show SMILES COc1ccc(Cn2cc(C(O)=O)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C18H15NO4/c1-23-13-8-6-12(7-9-13)10-19-11-15(18(21)22)17(20)14-4-2-3-5-16(14)19/h2-9,11H,10H2,1H3,(H,21,22)
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n/an/an/an/a 8.32E+3n/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Partial agonist activity at human muscarinic M1 acetylcholine receptor expressed in CHO cells assessed as increase in IP1 accumulation incubated for ...

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50075195
PNG
(CHEMBL3414847)
Show SMILES CC[C@@H]1SC2(CCNCC2)N(CCCCCCCCOc2ccc3cc(Cn4cc(C(O)=O)c(=O)c5cccc(F)c45)ccc3c2)C1=O |r|
Show InChI InChI=1S/C38H44FN3O5S/c1-2-33-36(44)42(38(48-33)16-18-40-19-17-38)20-7-5-3-4-6-8-21-47-29-15-14-27-22-26(12-13-28(27)23-29)24-41-25-31(37(45)46)35(43)30-10-9-11-32(39)34(30)41/h9-15,22-23,25,33,40H,2-8,16-21,24H2,1H3,(H,45,46)/t33-/m0/s1
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n/an/an/a 166n/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M1 acetylcholine receptor expressed in CHO cell membranes by radioligand binding assay

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50075195
PNG
(CHEMBL3414847)
Show SMILES CC[C@@H]1SC2(CCNCC2)N(CCCCCCCCOc2ccc3cc(Cn4cc(C(O)=O)c(=O)c5cccc(F)c45)ccc3c2)C1=O |r|
Show InChI InChI=1S/C38H44FN3O5S/c1-2-33-36(44)42(38(48-33)16-18-40-19-17-38)20-7-5-3-4-6-8-21-47-29-15-14-27-22-26(12-13-28(27)23-29)24-41-25-31(37(45)46)35(43)30-10-9-11-32(39)34(30)41/h9-15,22-23,25,33,40H,2-8,16-21,24H2,1H3,(H,45,46)/t33-/m0/s1
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n/an/an/an/a 60n/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Partial agonist activity at human muscarinic M1 acetylcholine receptor expressed in CHO cells assessed as increase in IP1 accumulation incubated for ...

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50075203
PNG
(CHEMBL3414845)
Show SMILES CCCCCCCCN1CCC(CC1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C20H31N3O/c1-2-3-4-5-6-9-14-22-15-12-17(13-16-22)23-19-11-8-7-10-18(19)21-20(23)24/h7-8,10-11,17H,2-6,9,12-16H2,1H3,(H,21,24)
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n/an/an/an/a 537n/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Partial agonist activity at human muscarinic M1 acetylcholine receptor expressed in CHO cells assessed as increase in IP1 accumulation incubated for ...

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50075202
PNG
(CHEMBL3414844)
Show SMILES [Br-].C[N+](C)(CCCCCCNC(=O)c1cn(Cc2ccccc2)c2ccc(F)cc2c1=O)CC#CCOC1=NOCC1 |t:39|
Show InChI InChI=1S/C32H37FN4O4/c1-37(2,19-10-11-20-40-30-16-21-41-35-30)18-9-4-3-8-17-34-32(39)28-24-36(23-25-12-6-5-7-13-25)29-15-14-26(33)22-27(29)31(28)38/h5-7,12-15,22,24H,3-4,8-9,16-21,23H2,1-2H3/p+1
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n/an/an/an/a 59n/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Partial agonist activity at human muscarinic M1 acetylcholine receptor expressed in CHO cells assessed as increase in IP1 accumulation incubated for ...

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50075201
PNG
(CHEMBL3414843)
Show SMILES [Br-].C[N+](C)(CCCCCCNC(=O)c1cn(Cc2ccccc2)c2cc(Cl)c(F)cc2c1=O)CC#CCOC1=NOCC1 |t:40|
Show InChI InChI=1S/C32H36ClFN4O4/c1-38(2,17-10-11-18-41-30-14-19-42-36-30)16-9-4-3-8-15-35-32(40)26-23-37(22-24-12-6-5-7-13-24)29-21-27(33)28(34)20-25(29)31(26)39/h5-7,12-13,20-21,23H,3-4,8-9,14-19,22H2,1-2H3/p+1
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n/an/an/an/a 302n/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Partial agonist activity at human muscarinic M1 acetylcholine receptor expressed in CHO cells assessed as increase in IP1 accumulation incubated for ...

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50075200
PNG
(CHEMBL3414842)
Show SMILES [Br-].C[N+](C)(CCCCCCNC(=O)c1cn(Cc2ccccc2)c2cc(Br)ccc2c1=O)CC#CCOC1=NOCC1 |t:39|
Show InChI InChI=1S/C32H37BrN4O4/c1-37(2,19-10-11-20-40-30-16-21-41-35-30)18-9-4-3-8-17-34-32(39)28-24-36(23-25-12-6-5-7-13-25)29-22-26(33)14-15-27(29)31(28)38/h5-7,12-15,22,24H,3-4,8-9,16-21,23H2,1-2H3/p+1
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n/an/an/an/a 15n/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Partial agonist activity at human muscarinic M1 acetylcholine receptor expressed in CHO cells assessed as increase in IP1 accumulation incubated for ...

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50075199
PNG
(CHEMBL3414841)
Show SMILES [Br-].C[N+](C)(CCCCCCNC(=O)c1cn(Cc2ccccc2)c2c(F)cccc2c1=O)CC#CCOC1=NOCC1 |t:39|
Show InChI InChI=1S/C32H37FN4O4/c1-37(2,20-10-11-21-40-29-17-22-41-35-29)19-9-4-3-8-18-34-32(39)27-24-36(23-25-13-6-5-7-14-25)30-26(31(27)38)15-12-16-28(30)33/h5-7,12-16,24H,3-4,8-9,17-23H2,1-2H3/p+1
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n/an/an/an/a 178n/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Partial agonist activity at human muscarinic M1 acetylcholine receptor expressed in CHO cells assessed as increase in IP1 accumulation incubated for ...

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50075198
PNG
(CHEMBL3414840)
Show SMILES [Br-].C[N+](C)(CCCCNC(=O)c1cn(Cc2ccccc2)c2cc(Cl)c(F)cc2c1=O)CC#CCOC1=NOCC1 |t:38|
Show InChI InChI=1S/C30H32ClFN4O4/c1-36(2,15-8-9-16-39-28-12-17-40-34-28)14-7-6-13-33-30(38)24-21-35(20-22-10-4-3-5-11-22)27-19-25(31)26(32)18-23(27)29(24)37/h3-5,10-11,18-19,21H,6-7,12-17,20H2,1-2H3/p+1
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n/an/an/an/a 32n/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Partial agonist activity at human muscarinic M1 acetylcholine receptor expressed in CHO cells assessed as increase in IP1 accumulation incubated for ...

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50075197
PNG
(CHEMBL3414839)
Show SMILES [Br-].C[N+](C)(CCCCNC(=O)c1cn(Cc2ccccc2)c2cc(Br)ccc2c1=O)CC#CCOC1=NOCC1 |t:37|
Show InChI InChI=1S/C30H33BrN4O4/c1-35(2,17-8-9-18-38-28-14-19-39-33-28)16-7-6-15-32-30(37)26-22-34(21-23-10-4-3-5-11-23)27-20-24(31)12-13-25(27)29(26)36/h3-5,10-13,20,22H,6-7,14-19,21H2,1-2H3/p+1
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n/an/an/an/a 63n/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Partial agonist activity at human muscarinic M1 acetylcholine receptor expressed in CHO cells assessed as increase in IP1 accumulation incubated for ...

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50075196
PNG
(CHEMBL3414838)
Show SMILES [Br-].C[N+](C)(CCCCNC(=O)c1cn(Cc2ccccc2)c2c(F)cccc2c1=O)CC#CCOC1=NOCC1 |t:37|
Show InChI InChI=1S/C30H33FN4O4/c1-35(2,18-8-9-19-38-27-15-20-39-33-27)17-7-6-16-32-30(37)25-22-34(21-23-11-4-3-5-12-23)28-24(29(25)36)13-10-14-26(28)31/h3-5,10-14,22H,6-7,15-21H2,1-2H3/p+1
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n/an/an/an/a 58n/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Partial agonist activity at human muscarinic M1 acetylcholine receptor expressed in CHO cells assessed as increase in IP1 accumulation incubated for ...

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50008072
PNG
((+)-pilocarpine | (3S,4R)-3-ethyl-4-[(1-methyl-1H-...)
Show SMILES CC[C@H]1[C@@H](Cc2cncn2C)COC1=O |r|
Show InChI InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
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n/an/an/an/a 832n/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Partial agonist activity at human muscarinic M1 acetylcholine receptor expressed in CHO cells assessed as increase in IP1 accumulation incubated for ...

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50448377
PNG
(CHEMBL3121473)
Show SMILES C[N+](C)(C)CC#CCOC1=NOCC1 |t:9|
Show InChI InChI=1S/C10H17N2O2/c1-12(2,3)7-4-5-8-13-10-6-9-14-11-10/h6-9H2,1-3H3/q+1
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n/an/an/an/a 2n/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Partial agonist activity at human muscarinic M1 acetylcholine receptor expressed in CHO cells assessed as increase in IP1 accumulation incubated for ...

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Rattus norvegicus)		BDBM50200182
PNG
((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r|
Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
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n/an/an/an/a 0.0500n/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of 1-alpha,25-dihydroxyvitamin from rat recombinant VDR

J Med Chem 50: 6154-64 (2007)


Article DOI: 10.1021/jm070635+
BindingDB Entry DOI: 10.7270/Q2DB82PM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50313638
PNG
(1-(4-methoxybenzyl)-4-oxo-1,4-dihydroquinoline-3-c...)
Show SMILES COc1ccc(Cn2cc(C(O)=O)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C18H15NO4/c1-23-13-8-6-12(7-9-13)10-19-11-15(18(21)22)17(20)14-4-2-3-5-16(14)19/h2-9,11H,10H2,1H3,(H,21,22)
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n/an/an/a 5.50E+4n/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M1 acetylcholine receptor expressed in CHO cell membranes by radioligand binding assay

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM10759
PNG
(2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...)
Show SMILES CC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
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n/an/an/an/a 372n/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Partial agonist activity at human muscarinic M1 acetylcholine receptor expressed in CHO cells assessed as increase in IP1 accumulation incubated for ...

J Med Chem 58: 560-76 (2015)


Article DOI: 10.1021/jm500860w
BindingDB Entry DOI: 10.7270/Q2125VCS
More data for this
Ligand-Target Pair