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Compile Data Set for Download or QSAR

Found 29 hits with Last Name = 'molinski' and Initial = 'tf'   
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
Cathepsin E


(Homo sapiens (Human))
BDBM50382733
PNG
(CHEMBL2024289)
Show SMILES CC[C@@H](C)[C@@H](N(C)C)C(=O)O[C@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
Show InChI InChI=1S/C56H86N8O14/c1-13-35(8)48(62(9)10)56(76)78-49(34(6)7)53(73)59-40(27-37-21-23-38(66)24-22-37)50(70)60-41(31-65)51(71)58-39(26-32(2)3)44(67)29-45(68)61-47(33(4)5)52(72)57-30-46(69)63(11)43(28-36-18-15-14-16-19-36)54(74)64-25-17-20-42(64)55(75)77-12/h14-16,18-19,21-24,32-35,39-44,47-49,65-67H,13,17,20,25-31H2,1-12H3,(H,57,72)(H,58,71)(H,59,73)(H,60,70)(H,61,68)/t35-,39+,40+,41+,42+,43-,44-,47+,48-,49-/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of cathepsin E


J Nat Prod 75: 425-31 (2012)


Article DOI: 10.1021/np200861n
BindingDB Entry DOI: 10.7270/Q23F4QNR
More data for this
Ligand-Target Pair
Laccase


(Trametes versicolor)
BDBM50357700
PNG
(PTILOMYCALIN A)
Show SMILES CC[C@H]1CCCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)CCCCN)[C@]5(CCC[C@@H](C)O5)NC(N2)=[N+]34)O1
Show InChI InChI=1S/C45H82N6O5/c1-3-38-24-16-17-28-44(56-38)35-37-26-27-39-41(45(29-21-23-36(2)55-45)49-43(48-44)51(37)39)42(53)54-34-20-14-12-10-8-6-4-5-7-9-11-13-15-25-40(52)50(33-22-31-47)32-19-18-30-46/h36-39,41H,3-35,46-47H2,1-2H3,(H,48,49)/p+1/t36-,37+,38+,39-,41-,44+,45-/m1/s1
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n/an/a 4.70E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trametes versicolor laccase assessed as production of dopachrome using 100 uM epinephrine as substrate preincubated for 30 mins before ...


Bioorg Med Chem 19: 6654-7 (2011)


Article DOI: 10.1016/j.bmc.2011.05.041
BindingDB Entry DOI: 10.7270/Q2SJ1M1J
More data for this
Ligand-Target Pair
Laccase


(Trametes versicolor)
BDBM50357700
PNG
(PTILOMYCALIN A)
Show SMILES CC[C@H]1CCCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)CCCCN)[C@]5(CCC[C@@H](C)O5)NC(N2)=[N+]34)O1
Show InChI InChI=1S/C45H82N6O5/c1-3-38-24-16-17-28-44(56-38)35-37-26-27-39-41(45(29-21-23-36(2)55-45)49-43(48-44)51(37)39)42(53)54-34-20-14-12-10-8-6-4-5-7-9-11-13-15-25-40(52)50(33-22-31-47)32-19-18-30-46/h36-39,41H,3-35,46-47H2,1-2H3,(H,48,49)/p+1/t36-,37+,38+,39-,41-,44+,45-/m1/s1
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n/an/a 4.90E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trametes versicolor laccase assessed as production of dopachrome using 200 uM dopamine as substrate preincubated for 30 mins before sub...


Bioorg Med Chem 19: 6654-7 (2011)


Article DOI: 10.1016/j.bmc.2011.05.041
BindingDB Entry DOI: 10.7270/Q2SJ1M1J
More data for this
Ligand-Target Pair
Laccase


(Trametes versicolor)
BDBM50357700
PNG
(PTILOMYCALIN A)
Show SMILES CC[C@H]1CCCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)CCCCN)[C@]5(CCC[C@@H](C)O5)NC(N2)=[N+]34)O1
Show InChI InChI=1S/C45H82N6O5/c1-3-38-24-16-17-28-44(56-38)35-37-26-27-39-41(45(29-21-23-36(2)55-45)49-43(48-44)51(37)39)42(53)54-34-20-14-12-10-8-6-4-5-7-9-11-13-15-25-40(52)50(33-22-31-47)32-19-18-30-46/h36-39,41H,3-35,46-47H2,1-2H3,(H,48,49)/p+1/t36-,37+,38+,39-,41-,44+,45-/m1/s1
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n/an/a 5.80E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trametes versicolor laccase assessed as production of dopachrome using 300 uM L-dopa as substrate preincubated for 30 mins before subst...


Bioorg Med Chem 19: 6654-7 (2011)


Article DOI: 10.1016/j.bmc.2011.05.041
BindingDB Entry DOI: 10.7270/Q2SJ1M1J
More data for this
Ligand-Target Pair
Laccase


(Trametes versicolor)
BDBM26985
PNG
(2-triaza-1,2-diyne | CHEMBL79455 | CHEMBL89295 | N...)
Show SMILES [N-]=[N+]=[N-]
Show InChI InChI=1S/N3/c1-3-2/q-1
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n/an/a 2.57E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trametes versicolor laccase assessed as production of dopachrome using 200 uM dopamine as substrate preincubated for 30 mins before sub...


Bioorg Med Chem 19: 6654-7 (2011)


Article DOI: 10.1016/j.bmc.2011.05.041
BindingDB Entry DOI: 10.7270/Q2SJ1M1J
More data for this
Ligand-Target Pair
Laccase


(Trametes versicolor)
BDBM26985
PNG
(2-triaza-1,2-diyne | CHEMBL79455 | CHEMBL89295 | N...)
Show SMILES [N-]=[N+]=[N-]
Show InChI InChI=1S/N3/c1-3-2/q-1
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n/an/a 2.63E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trametes versicolor laccase assessed as production of dopachrome using 100 uM epinephrine as substrate preincubated for 30 mins before ...


Bioorg Med Chem 19: 6654-7 (2011)


Article DOI: 10.1016/j.bmc.2011.05.041
BindingDB Entry DOI: 10.7270/Q2SJ1M1J
More data for this
Ligand-Target Pair
Laccase


(Trametes versicolor)
BDBM26985
PNG
(2-triaza-1,2-diyne | CHEMBL79455 | CHEMBL89295 | N...)
Show SMILES [N-]=[N+]=[N-]
Show InChI InChI=1S/N3/c1-3-2/q-1
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n/an/a 2.79E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trametes versicolor laccase assessed as production of dopachrome using 300 uM L-dopa as substrate preincubated for 30 mins before subst...


Bioorg Med Chem 19: 6654-7 (2011)


Article DOI: 10.1016/j.bmc.2011.05.041
BindingDB Entry DOI: 10.7270/Q2SJ1M1J
More data for this
Ligand-Target Pair
Ryanodine receptor 1


(Oryctolagus cuniculus)
BDBM50292368
PNG
(CHEMBL498932 | bastadin 20)
Show SMILES Oc1c(Br)cc2CCNC(=O)C(Cc3cc(Br)c(O)c(Oc4ccc(CC(N=O)C(=O)NCCc5ccc(Oc1c2)c(Br)c5)cc4Br)c3)N=O
Show InChI InChI=1S/C34H28Br4N4O8/c35-21-9-17-1-3-27(21)49-29-15-19(11-23(37)31(29)43)6-8-40-34(46)26(42-48)14-20-12-24(38)32(44)30(16-20)50-28-4-2-18(10-22(28)36)13-25(41-47)33(45)39-7-5-17/h1-4,9-12,15-16,25-26,43-44H,5-8,13-14H2,(H,39,45)(H,40,46)
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n/an/an/an/a 2.06E+4n/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Displacement of [3H]ryanodine from Ry1R/FKBP12 receptor complex in rabbit sarcoplasmic reticulum


J Nat Prod 59: 1121-7 (1997)


Article DOI: 10.1021/np960507g
BindingDB Entry DOI: 10.7270/Q2VM4D59
More data for this
Ligand-Target Pair
Ryanodine receptor 1


(Oryctolagus cuniculus)
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 Ry1R/FKBP12 receptor complex in rabbit sarcoplasmic reticulum


J Nat Prod 59: 1121-7 (1997)


Article DOI: 10.1021/np960507g
BindingDB Entry DOI: 10.7270/Q2VM4D59
More data for this
Ligand-Target Pair
RyR1/FKBP12


(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)


BindingDB Entry DOI: 10.7270/Q23R0WND
More data for this
Ligand-Target Pair
RyR1/FKBP12


(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)


BindingDB Entry DOI: 10.7270/Q23R0WND
More data for this
Ligand-Target Pair
RyR1/FKBP12


(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)


BindingDB Entry DOI: 10.7270/Q23R0WND
More data for this
Ligand-Target Pair
RyR1/FKBP12


(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)


BindingDB Entry DOI: 10.7270/Q23R0WND
More data for this
Ligand-Target Pair
RyR1/FKBP12


(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)


BindingDB Entry DOI: 10.7270/Q23R0WND
More data for this
Ligand-Target Pair
RyR1/FKBP12


(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)


BindingDB Entry DOI: 10.7270/Q23R0WND
More data for this
Ligand-Target Pair
RyR1/FKBP12


(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)


BindingDB Entry DOI: 10.7270/Q23R0WND
More data for this
Ligand-Target Pair
RyR1/FKBP12


(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)


BindingDB Entry DOI: 10.7270/Q23R0WND
More data for this
Ligand-Target Pair
RyR1/FKBP12


(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)


BindingDB Entry DOI: 10.7270/Q23R0WND
More data for this
Ligand-Target Pair
RyR1/FKBP12


(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)


BindingDB Entry DOI: 10.7270/Q23R0WND
More data for this
Ligand-Target Pair
RyR1/FKBP12


(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)


BindingDB Entry DOI: 10.7270/Q23R0WND
More data for this
Ligand-Target Pair
RyR1/FKBP12


(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)


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


(Oryctolagus cuniculus)
BDBM50292367
PNG
(15,34-O-disulfatobastadin 7 | CHEMBL509326)
Show SMILES [O-]S(=O)(=O)Oc1c(Br)cc2CCNC(=O)C(Cc3ccc(Oc4cc(CC(N=O)C(=O)NC=Cc5ccc(Oc1c2)c(Br)c5)cc(Br)c4OS([O-])(=O)=O)c(Br)c3)N=O
Show InChI InChI=1S/C34H26Br4N4O14S2/c35-21-9-17-1-3-27(21)53-29-15-19(11-23(37)31(29)55-57(47,48)49)6-8-40-33(43)25(41-45)13-18-2-4-28(22(36)10-18)54-30-16-20(12-24(38)32(30)56-58(50,51)52)14-26(42-46)34(44)39-7-5-17/h1-5,7,9-12,15-16,25-26H,6,8,13-14H2,(H,39,44)(H,40,43)(H,47,48,49)(H,50,51,52)/p-2
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n/an/an/an/a 1.36E+4n/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Displacement of [3H]ryanodine from Ry1R/FKBP12 receptor complex in rabbit sarcoplasmic reticulum


J Nat Prod 59: 1121-7 (1997)


Article DOI: 10.1021/np960507g
BindingDB Entry DOI: 10.7270/Q2VM4D59
More data for this
Ligand-Target Pair
Ryanodine receptor 1


(Oryctolagus cuniculus)
BDBM50292366
PNG
(10-sulfatobastadin 3 | CHEMBL450681)
Show SMILES Oc1ccc(CCNC(=O)C(Cc2cc(Br)c(O)c(c2)-c2cc(CC(N=O)C(=O)NCCc3ccc(OS([O-])(=O)=O)c(Br)c3)cc(Br)c2O)N=O)cc1Br
Show InChI InChI=1S/C34H30Br4N4O11S/c35-23-11-17(1-3-29(23)43)5-7-39-33(46)27(41-48)15-19-9-21(31(44)25(37)13-19)22-10-20(14-26(38)32(22)45)16-28(42-49)34(47)40-8-6-18-2-4-30(24(36)12-18)53-54(50,51)52/h1-4,9-14,27-28,43-45H,5-8,15-16H2,(H,39,46)(H,40,47)(H,50,51,52)/p-1
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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 Ry1R/FKBP12 receptor complex in rabbit sarcoplasmic reticulum


J Nat Prod 59: 1121-7 (1997)


Article DOI: 10.1021/np960507g
BindingDB Entry DOI: 10.7270/Q2VM4D59
More data for this
Ligand-Target Pair
Ryanodine receptor 1


(Oryctolagus cuniculus)
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 2.00E+3n/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Displacement of [3H]ryanodine from Ry1R/FKBP12 receptor complex in rabbit sarcoplasmic reticulum


J Nat Prod 59: 1121-7 (1997)


Article DOI: 10.1021/np960507g
BindingDB Entry DOI: 10.7270/Q2VM4D59
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
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
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
RyR1/FKBP12


(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)


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


(Homo sapiens (Human))
BDBM50241983
PNG
(BASTADIN 4 | Bastadin 4 | Bastadin-4 | CHEMBL45314...)
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
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
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