Compile Data Set for Download or QSAR

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

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Cathepsin E (Homo sapiens (Human))	BDBM50382733 (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	PDB GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.70E+3	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.90E+3	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.80E+3	n/a	n/a	n/a	n/a	n/a	n/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 (2-triaza-1,2-diyne | CHEMBL79455 | CHEMBL89295 | N...) Show SMILES [N-]=[N+]=[N-] Show InChI InChI=1S/N3/c1-3-2/q-1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar	Purchase CHEBI CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.57E+5	n/a	n/a	n/a	n/a	n/a	n/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 (2-triaza-1,2-diyne | CHEMBL79455 | CHEMBL89295 | N...) Show SMILES [N-]=[N+]=[N-] Show InChI InChI=1S/N3/c1-3-2/q-1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar	Purchase CHEBI CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.63E+5	n/a	n/a	n/a	n/a	n/a	n/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 (2-triaza-1,2-diyne | CHEMBL79455 | CHEMBL89295 | N...) Show SMILES [N-]=[N+]=[N-] Show InChI InChI=1S/N3/c1-3-2/q-1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar	Purchase CHEBI CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.79E+5	n/a	n/a	n/a	n/a	n/a	n/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 (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)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.06E+4	n/a	n/a	n/a	n/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 ((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)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEBI CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/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 (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)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	3.30E+4	n/a	n/a	n/a	n/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 (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)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	2.10E+4	n/a	n/a	n/a	n/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 (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)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	2.86E+4	n/a	n/a	n/a	n/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 ((+/-)-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)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	1.09E+4	n/a	n/a	n/a	n/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 (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)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	2.09E+4	n/a	n/a	n/a	n/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 (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)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/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 (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	PDB Reactome pathway UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/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 (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)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/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 (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	PDB Reactome pathway UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	6.50E+3	n/a	n/a	n/a	n/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 (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	PDB Reactome pathway UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/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 (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)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/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 (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)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/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 (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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.36E+4	n/a	n/a	n/a	n/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 (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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/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 (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)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/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 ((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)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEBI CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/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 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	5.80E+3	n/a	n/a	n/a	n/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 (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)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	2.40E+4	n/a	n/a	n/a	n/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 (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)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.47E+4	n/a	n/a	n/a	n/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 (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)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.60E+3	n/a	n/a	n/a	n/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