Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Sarcoplasmic/endoplasmic reticulum calcium ATPase 1' and Ligand = 'BDBM50527076'   

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
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (Oryctolagus cuniculus)	BDBM50527076 (CHEMBL4436782) Show SMILES CC[C@H](C)[C@H](NC(=O)CCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccc(O)cc1)N(C)C(=O)Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(N)=O |r| Show InChI InChI=1S/C129H213N35O28/c1-18-74(11)105(161-103(170)43-24-21-31-57-141-112(177)95(65-81-44-48-83(165)49-45-81)158-115(180)88(40-32-58-142-128(137)138)151-123(188)98-42-34-60-164(98)127(192)90(41-33-59-143-129(139)140)153-121(186)96(68-101(134)168)159-116(181)89(52-53-100(133)167)152-124(189)99(66-82-46-50-84(166)51-47-82)163(17)104(171)67-80-35-22-20-23-36-80)125(190)160-97(69-102(135)169)122(187)157-94(64-73(9)10)120(185)150-85(37-25-28-54-130)113(178)145-79(16)111(176)156-92(62-71(5)6)118(183)146-76(13)108(173)144-77(14)110(175)155-93(63-72(7)8)119(184)147-78(15)109(174)148-86(38-26-29-55-131)114(179)149-87(39-27-30-56-132)117(182)162-106(75(12)19-2)126(191)154-91(107(136)172)61-70(3)4/h20,22-23,35-36,44-51,70-79,85-99,105-106,165-166H,18-19,21,24-34,37-43,52-69,130-132H2,1-17H3,(H2,133,167)(H2,134,168)(H2,135,169)(H2,136,172)(H,141,177)(H,144,173)(H,145,178)(H,146,183)(H,147,184)(H,148,174)(H,149,179)(H,150,185)(H,151,188)(H,152,189)(H,153,186)(H,154,191)(H,155,175)(H,156,176)(H,157,187)(H,158,180)(H,159,181)(H,160,190)(H,161,170)(H,162,182)(H4,137,138,142)(H4,139,140,143)/t74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99+,105-,106-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
University of Chemistry and Technology Prague Curated by ChEMBL					Assay Description Inhibition of rabbit skeletal muscle microsomes SERCA1a				J Med Chem 63: 1937-1963 (2020) Article DOI: 10.1021/acs.jmedchem.9b01509 BindingDB Entry DOI: 10.7270/Q29G5R8T
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