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Compile Data Set for Download or QSAR

Found 21 hits of ec50 for UniProtKB: P21817   
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
Peptidyl-prolyl cis-trans isomerase FKBP1A/Ryanodine receptor 1


(Homo sapiens (Human))		BDBM50191286
PNG
(Bastadin-5 | CHEMBL439151 | bastadin 5)
Show SMILES Oc1c(Br)cc2CCNC(=O)C(Cc3cc(Br)c(Oc4cc(CC(N=O)C(=O)NCCc5ccc(Oc1c2)c(Br)c5)cc(Br)c4O)c(Br)c3)N=O
Show InChI InChI=1S/C34H27Br5N4O8/c35-20-7-16-1-2-27(20)50-28-14-17(8-21(36)30(28)44)4-6-41-33(46)25(42-48)12-18-10-23(38)32(24(39)11-18)51-29-15-19(9-22(37)31(29)45)13-26(43-49)34(47)40-5-3-16/h1-2,7-11,14-15,25-26,44-45H,3-6,12-13H2,(H,40,47)(H,41,46)
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n/an/an/an/a 2.20E+3n/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding

J Med Chem 49: 4497-511 (2006)


Article DOI: 10.1021/jm050708u
BindingDB Entry DOI: 10.7270/Q23R0WND
More data for this
Ligand-Target Pair
Ryanodine receptor 1


(Homo sapiens (Human))		BDBM50191286
PNG
(Bastadin-5 | CHEMBL439151 | bastadin 5)
Show SMILES Oc1c(Br)cc2CCNC(=O)C(Cc3cc(Br)c(Oc4cc(CC(N=O)C(=O)NCCc5ccc(Oc1c2)c(Br)c5)cc(Br)c4O)c(Br)c3)N=O
Show InChI InChI=1S/C34H27Br5N4O8/c35-20-7-16-1-2-27(20)50-28-14-17(8-21(36)30(28)44)4-6-41-33(46)25(42-48)12-18-10-23(38)32(24(39)11-18)51-29-15-19(9-22(37)31(29)45)13-26(43-49)34(47)40-5-3-16/h1-2,7-11,14-15,25-26,44-45H,3-6,12-13H2,(H,40,47)(H,41,46)
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n/an/an/an/a 2.20E+3n/an/an/an/a



Polish Academy of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to RYR1 channels by calcium mobilization assay

Bioorg Med Chem Lett 18: 5734-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.080
BindingDB Entry DOI: 10.7270/Q2NV9K5T
More data for this
Ligand-Target Pair
Ryanodine receptor 1


(Homo sapiens (Human))		BDBM50241984
PNG
(BASTADIN 6 | CHEMBL505907 | bastadin-6)
Show SMILES Oc1c(Br)cc2CCNC(=O)C(Cc3cc(Br)c(Oc4cc(CC(N=O)C(=O)NCCc5cc(Br)c(Oc1c2)c(Br)c5)cc(Br)c4O)c(Br)c3)N=O
Show InChI InChI=1S/C34H26Br6N4O8/c35-19-5-16-2-4-42-33(47)25(43-49)11-17-9-23(39)32(24(40)10-17)52-28-14-18(8-20(36)30(28)46)12-26(44-50)34(48)41-3-1-15-6-21(37)31(22(38)7-15)51-27(13-16)29(19)45/h5-10,13-14,25-26,45-46H,1-4,11-12H2,(H,41,48)(H,42,47)
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n/an/an/an/a 2.60E+3n/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Displacement of [3H]ryanodine from RyR1 calcium channel in sarcoplasmic reticulum assessed as calcium mobilization

J Nat Prod 66: 112-4 (2003)


Article DOI: 10.1021/np020382h
BindingDB Entry DOI: 10.7270/Q2HM587T
More data for this
Ligand-Target Pair
Ryanodine receptor 1


(Homo sapiens (Human))		BDBM50241986
PNG
(Bastadin-10 | CHEMBL504851)
Show SMILES O[C@@H]1CNC(=O)C(Cc2cc(Br)c(O)c(Oc3ccc(CC(N=O)C(=O)NCCc4cc(Br)c(O)c(Oc5ccc1cc5Br)c4)cc3Br)c2)N=O |r|
Show InChI InChI=1S/C34H28Br4N4O9/c35-20-7-16-1-3-27(20)50-30-13-18(9-23(38)32(30)45)11-25(42-49)34(47)40-15-26(43)19-2-4-28(21(36)14-19)51-29-12-17(8-22(37)31(29)44)5-6-39-33(46)24(10-16)41-48/h1-4,7-9,12-14,24-26,43-45H,5-6,10-11,15H2,(H,39,46)(H,40,47)/t24?,25?,26-/m1/s1
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n/an/an/an/a 5.80E+3n/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Displacement of [3H]ryanodine from RyR1 calcium channel in sarcoplasmic reticulum assessed as calcium mobilization

J Nat Prod 66: 112-4 (2003)


Article DOI: 10.1021/np020382h
BindingDB Entry DOI: 10.7270/Q2HM587T
More data for this
Ligand-Target Pair
Ryanodine receptor 1


(Homo sapiens (Human))		BDBM50150778
PNG
(Bastadin-7 | Bastadins 7 | CHEMBL360190 | bastadin...)
Show SMILES Oc1c(Br)cc2CCNC(=O)C(Cc3ccc(Oc4cc(CC(N=O)C(=O)NC=Cc5ccc(Oc1c2)c(Br)c5)cc(Br)c4O)c(Br)c3)N=O |w:29.29|
Show InChI InChI=1S/C34H26Br4N4O8/c35-21-9-17-1-3-27(21)49-29-15-19(11-23(37)31(29)43)6-8-40-33(45)25(41-47)13-18-2-4-28(22(36)10-18)50-30-16-20(12-24(38)32(30)44)14-26(42-48)34(46)39-7-5-17/h1-5,7,9-12,15-16,25-26,43-44H,6,8,13-14H2,(H,39,46)(H,40,45)
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n/an/an/an/a 6.30E+3n/an/an/an/a



Polish Academy of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to RYR1 channels by calcium mobilization assay

Bioorg Med Chem Lett 18: 5734-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.080
BindingDB Entry DOI: 10.7270/Q2NV9K5T
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A/Ryanodine receptor 1


(Homo sapiens (Human))		BDBM50475842
PNG
(CHEMBL377812)
Show SMILES Oc1c(Br)cc2CCNC(=O)C[C@H](CCCCNC(=O)c3cc(I)ccc3N=[N+]=[N-])NC(=O)CCc3cc(Br)c(Oc1c2)cc3Br
Show InChI InChI=1S/C31H30Br3IN6O5/c32-22-16-26-23(33)13-18(22)4-7-28(42)39-20(15-29(43)37-10-8-17-11-24(34)30(44)27(12-17)46-26)3-1-2-9-38-31(45)21-14-19(35)5-6-25(21)40-41-36/h5-6,11-14,16,20,44H,1-4,7-10,15H2,(H,37,43)(H,38,45)(H,39,42)/t20-/m0/s1
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n/an/an/an/a 6.50E+3n/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding

J Med Chem 49: 4497-511 (2006)


Article DOI: 10.1021/jm050708u
BindingDB Entry DOI: 10.7270/Q23R0WND
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A/Ryanodine receptor 1


(Homo sapiens (Human))		BDBM50191278
PNG
((+/-)-5,17-dibromo-4-hydroxy-2-oxa-10-aza-tricyclo...)
Show SMILES Oc1c(Br)cc2CCNC(=O)CCc3ccc(Oc1c2)c(Br)c3
Show InChI InChI=1S/C17H15Br2NO3/c18-12-7-10-1-3-14(12)23-15-9-11(8-13(19)17(15)22)5-6-20-16(21)4-2-10/h1,3,7-9,22H,2,4-6H2,(H,20,21)
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n/an/an/an/a 1.09E+4n/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding

J Med Chem 49: 4497-511 (2006)


Article DOI: 10.1021/jm050708u
BindingDB Entry DOI: 10.7270/Q23R0WND
More data for this
Ligand-Target Pair
Ryanodine receptor 1


(Homo sapiens (Human))		BDBM50191278
PNG
((+/-)-5,17-dibromo-4-hydroxy-2-oxa-10-aza-tricyclo...)
Show SMILES Oc1c(Br)cc2CCNC(=O)CCc3ccc(Oc1c2)c(Br)c3
Show InChI InChI=1S/C17H15Br2NO3/c18-12-7-10-1-3-14(12)23-15-9-11(8-13(19)17(15)22)5-6-20-16(21)4-2-10/h1,3,7-9,22H,2,4-6H2,(H,20,21)
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n/an/an/an/a 1.10E+4n/an/an/an/a



Polish Academy of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to RYR1 channels by calcium mobilization assay

Bioorg Med Chem Lett 18: 5734-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.080
BindingDB Entry DOI: 10.7270/Q2NV9K5T
More data for this
Ligand-Target Pair
Ryanodine receptor 1


(Homo sapiens (Human))		BDBM50241983
PNG
(Bastadin 4 | Bastadin-4 | CHEMBL453147)
Show SMILES O\N=C1/Cc2cc(Br)c(Oc3cc(C\C(=N/O)C(=O)N\C=C\c4ccc(Oc5cc(CCNC1=O)cc(Br)c5O)c(Br)c4)cc(Br)c3O)c(Br)c2 |t:20|
Show InChI InChI=1S/C34H25Br5N4O8/c35-20-7-16-1-2-27(20)50-28-14-17(8-21(36)30(28)44)4-6-41-33(46)25(42-48)12-18-10-23(38)32(24(39)11-18)51-29-15-19(9-22(37)31(29)45)13-26(43-49)34(47)40-5-3-16/h1-3,5,7-11,14-15,25-26,44-45H,4,6,12-13H2,(H,40,47)(H,41,46)
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n/an/an/an/a 1.47E+4n/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Displacement of [3H]ryanodine from RyR1 calcium channel in sarcoplasmic reticulum assessed as calcium mobilization

J Nat Prod 66: 112-4 (2003)


Article DOI: 10.1021/np020382h
BindingDB Entry DOI: 10.7270/Q2HM587T
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A/Ryanodine receptor 1


(Homo sapiens (Human))		BDBM50475845
PNG
(CHEMBL209427)
Show SMILES Oc1c(Br)cc2CCNC(=O)CCNC(=O)CCc3ccc(Oc1c2)c(c3)N=[N+]=[N-]
Show InChI InChI=1S/C20H20BrN5O4/c21-14-9-13-5-7-23-19(28)6-8-24-18(27)4-2-12-1-3-16(15(10-12)25-26-22)30-17(11-13)20(14)29/h1,3,9-11,29H,2,4-8H2,(H,23,28)(H,24,27)
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n/an/an/an/a 2.00E+4n/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding

J Med Chem 49: 4497-511 (2006)


Article DOI: 10.1021/jm050708u
BindingDB Entry DOI: 10.7270/Q23R0WND
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A/Ryanodine receptor 1


(Homo sapiens (Human))		BDBM50475839
PNG
(CHEMBL386432)
Show SMILES Oc1c(Br)cc2CCNC(=O)CCc3ccc(Oc1c2)c(c3)[N+]([O-])=O
Show InChI InChI=1S/C17H15BrN2O5/c18-12-7-11-5-6-19-16(21)4-2-10-1-3-14(13(8-10)20(23)24)25-15(9-11)17(12)22/h1,3,7-9,22H,2,4-6H2,(H,19,21)
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n/an/an/an/a 2.09E+4n/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding

J Med Chem 49: 4497-511 (2006)


Article DOI: 10.1021/jm050708u
BindingDB Entry DOI: 10.7270/Q23R0WND
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A/Ryanodine receptor 1


(Homo sapiens (Human))		BDBM50475837
PNG
(CHEMBL212154)
Show SMILES Nc1cc2CCC(=O)NCCC(=O)NCCc3cc(Br)c(O)c(Oc1cc2)c3
Show InChI InChI=1S/C20H22BrN3O4/c21-14-9-13-5-7-23-19(26)6-8-24-18(25)4-2-12-1-3-16(15(22)10-12)28-17(11-13)20(14)27/h1,3,9-11,27H,2,4-8,22H2,(H,23,26)(H,24,25)
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n/an/an/an/a 2.10E+4n/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding

J Med Chem 49: 4497-511 (2006)


Article DOI: 10.1021/jm050708u
BindingDB Entry DOI: 10.7270/Q23R0WND
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A/Ryanodine receptor 1


(Homo sapiens (Human))		BDBM50475846
PNG
(CHEMBL376941)
Show SMILES Oc1c(Br)cc2CCNC(=O)CCNC(=O)CCc3ccc(Oc1c2)c(c3)[N+]([O-])=O
Show InChI InChI=1S/C20H20BrN3O6/c21-14-9-13-5-7-22-19(26)6-8-23-18(25)4-2-12-1-3-16(15(10-12)24(28)29)30-17(11-13)20(14)27/h1,3,9-11,27H,2,4-8H2,(H,22,26)(H,23,25)
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n/an/an/an/a 2.40E+4n/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding

J Med Chem 49: 4497-511 (2006)


Article DOI: 10.1021/jm050708u
BindingDB Entry DOI: 10.7270/Q23R0WND
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A/Ryanodine receptor 1


(Homo sapiens (Human))		BDBM50475838
PNG
(CHEMBL378025)
Show SMILES Oc1c(Br)cc2CCNC(=O)CCc3ccc(Oc1c2)c(I)c3
Show InChI InChI=1S/C17H15BrINO3/c18-12-7-11-5-6-20-16(21)4-2-10-1-3-14(13(19)8-10)23-15(9-11)17(12)22/h1,3,7-9,22H,2,4-6H2,(H,20,21)
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n/an/an/an/a 2.86E+4n/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding

J Med Chem 49: 4497-511 (2006)


Article DOI: 10.1021/jm050708u
BindingDB Entry DOI: 10.7270/Q23R0WND
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A/Ryanodine receptor 1


(Homo sapiens (Human))		BDBM50475836
PNG
(CHEMBL213687)
Show SMILES Nc1cc2CCC(=O)NCCc3cc(Br)c(O)c(Oc1cc2)c3
Show InChI InChI=1S/C17H17BrN2O3/c18-12-7-11-5-6-20-16(21)4-2-10-1-3-14(13(19)8-10)23-15(9-11)17(12)22/h1,3,7-9,22H,2,4-6,19H2,(H,20,21)
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n/an/an/an/a 3.30E+4n/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding

J Med Chem 49: 4497-511 (2006)


Article DOI: 10.1021/jm050708u
BindingDB Entry DOI: 10.7270/Q23R0WND
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A/Ryanodine receptor 1


(Homo sapiens (Human))		BDBM50475844
PNG
(CHEMBL210076)
Show SMILES Oc1c(Br)cc2CCNC(=O)CCc3ccc(Oc1c2)cc3
Show InChI InChI=1S/C17H16BrNO3/c18-14-9-12-7-8-19-16(20)6-3-11-1-4-13(5-2-11)22-15(10-12)17(14)21/h1-2,4-5,9-10,21H,3,6-8H2,(H,19,20)
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding

J Med Chem 49: 4497-511 (2006)


Article DOI: 10.1021/jm050708u
BindingDB Entry DOI: 10.7270/Q23R0WND
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A/Ryanodine receptor 1


(Homo sapiens (Human))		BDBM50475843
PNG
(CHEMBL377741)
Show SMILES Oc1c(Br)cc2CCNC(=O)C[C@H](CCCCNC(=O)c3cc(I)ccc3N=[N+]=[N-])NC(=O)CCc3ccc(Oc1c2)c(Br)c3
Show InChI InChI=1S/C31H31Br2IN6O5/c32-23-13-18-4-8-26(23)45-27-15-19(14-24(33)30(27)43)10-12-36-29(42)17-21(38-28(41)9-5-18)3-1-2-11-37-31(44)22-16-20(34)6-7-25(22)39-40-35/h4,6-8,13-16,21,43H,1-3,5,9-12,17H2,(H,36,42)(H,37,44)(H,38,41)/t21-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding

J Med Chem 49: 4497-511 (2006)


Article DOI: 10.1021/jm050708u
BindingDB Entry DOI: 10.7270/Q23R0WND
More data for this
Ligand-Target Pair
Ryanodine receptor 1


(Homo sapiens (Human))		BDBM50241985
PNG
((E,Z)bastadin-19 | Bastadin-19 | CHEMBL506286 | CH...)
Show SMILES Oc1c(Br)cc2CCNC(=O)C(Cc3cc(Br)c(O)c(Oc4c(Br)cc(CC(N=O)C(=O)NCCc5ccc(Oc1c2)c(Br)c5)cc4Br)c3)N=O
Show InChI InChI=1S/C34H27Br5N4O8/c35-20-7-16-1-2-27(20)50-28-14-17(8-21(36)30(28)44)4-6-41-34(47)26(43-49)13-19-9-22(37)31(45)29(15-19)51-32-23(38)10-18(11-24(32)39)12-25(42-48)33(46)40-5-3-16/h1-2,7-11,14-15,25-26,44-45H,3-6,12-13H2,(H,40,46)(H,41,47)
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Displacement of [3H]ryanodine from RyR1 calcium channel in sarcoplasmic reticulum assessed as calcium mobilization

J Nat Prod 66: 112-4 (2003)


Article DOI: 10.1021/np020382h
BindingDB Entry DOI: 10.7270/Q2HM587T
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A/Ryanodine receptor 1


(Homo sapiens (Human))		BDBM50475841
PNG
(CHEMBL377464)
Show SMILES COC(=O)c1cc(I)ccc1N=[N+]=[N-]
Show InChI InChI=1S/C8H6IN3O2/c1-14-8(13)6-4-5(9)2-3-7(6)11-12-10/h2-4H,1H3
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding

J Med Chem 49: 4497-511 (2006)


Article DOI: 10.1021/jm050708u
BindingDB Entry DOI: 10.7270/Q23R0WND
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A/Ryanodine receptor 1


(Homo sapiens (Human))		BDBM50475840
PNG
(CHEMBL380242)
Show SMILES Oc1c(Br)cc2CCNC(=O)CCc3cc(Br)c(Oc1c2)cc3Br
Show InChI InChI=1S/C17H14Br3NO3/c18-11-8-14-12(19)7-10(11)1-2-16(22)21-4-3-9-5-13(20)17(23)15(6-9)24-14/h5-8,23H,1-4H2,(H,21,22)
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding

J Med Chem 49: 4497-511 (2006)


Article DOI: 10.1021/jm050708u
BindingDB Entry DOI: 10.7270/Q23R0WND
More data for this
Ligand-Target Pair
Ryanodine receptor 1


(Homo sapiens (Human))		BDBM50241985
PNG
((E,Z)bastadin-19 | Bastadin-19 | CHEMBL506286 | CH...)
Show SMILES Oc1c(Br)cc2CCNC(=O)C(Cc3cc(Br)c(O)c(Oc4c(Br)cc(CC(N=O)C(=O)NCCc5ccc(Oc1c2)c(Br)c5)cc4Br)c3)N=O
Show InChI InChI=1S/C34H27Br5N4O8/c35-20-7-16-1-2-27(20)50-28-14-17(8-21(36)30(28)44)4-6-41-34(47)26(43-49)13-19-9-22(37)31(45)29(15-19)51-32-23(38)10-18(11-24(32)39)12-25(42-48)33(46)40-5-3-16/h1-2,7-11,14-15,25-26,44-45H,3-6,12-13H2,(H,40,46)(H,41,47)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Polish Academy of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to RYR1 channels by calcium mobilization assay

Bioorg Med Chem Lett 18: 5734-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.080
BindingDB Entry DOI: 10.7270/Q2NV9K5T
More data for this
Ligand-Target Pair