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BDBM50044992 (O10eq)-beta-alanyl-anhydro-ryanodine::CHEMBL28261

SMILES: CC(C)C1=C(C)C2(O)C(O)([C@@H]1OC(=O)c1ccc[nH]1)[C@@]1(C)CC(=O)OC22[C@H](OC(=O)CCN)C(C)CCC12O

InChI Key: InChIKey=NJCSEUYLWFFKSS-FCKNYIKNSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50044992   
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
Ryanodine receptor 1


(Oryctolagus cuniculus)		BDBM50044992
PNG
((O10eq)-beta-alanyl-anhydro-ryanodine | CHEMBL2826...)
Show SMILES CC(C)C1=C(C)C2(O)C(O)([C@@H]1OC(=O)c1ccc[nH]1)[C@@]1(C)CC(=O)OC22[C@H](OC(=O)CCN)C(C)CCC12O |wU:19.21,wD:10.11,26.29,c:3,TLB:4:6:37:24.22.21,10:8:37:24.22.21,38:37:6.8:24.22.21,THB:9:8:37:24.22.21,7:6:37:24.22.21,36:37:6.8:24.22.21,(4.84,-6.94,;5.24,-5.46,;4.15,-4.37,;6.73,-5.07,;8.7,-5.01,;7.91,-3.67,;9.98,-4.14,;10.15,-2.63,;10.09,-5.53,;9.22,-3.56,;8.23,-6.17,;8.22,-7.7,;7.45,-9.03,;8.21,-10.35,;5.91,-9.01,;5.01,-7.77,;3.54,-8.24,;3.53,-9.77,;4.98,-10.26,;11.98,-6.31,;13.08,-7.39,;12.12,-8.19,;9.93,-8.89,;9.35,-10.29,;10.49,-6.7,;11.52,-4.98,;12.73,-4,;11.4,-3.23,;11.42,-.94,;12.75,-.17,;10.1,-.17,;10.1,1.36,;8.77,2.14,;14,-4.87,;15.08,-3.77,;15.42,-4.74,;14.31,-5.89,;12.77,-4.91,;14.15,-3.33,)|
Show InChI InChI=1S/C28H38N2O9/c1-14(2)20-16(4)26(35)27(36,22(20)38-23(33)17-7-6-12-30-17)24(5)13-19(32)39-28(26)21(37-18(31)9-11-29)15(3)8-10-25(24,28)34/h6-7,12,14-15,21-22,30,34-36H,8-11,13,29H2,1-5H3/t15?,21-,22-,24+,25?,26?,27?,28?/m1/s1
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PC cid
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Similars
PubMed
n/an/a 149n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Affinity for sarcoplasmic reticular calcium release channel (SR CRC) of rabbit skeletal membrane vesicles

J Med Chem 36: 1319-23 (1993)


BindingDB Entry DOI: 10.7270/Q2PN968V
More data for this
Ligand-Target Pair