BDBM50322763 CHEMBL1171446::clematernoside E

SMILES: COc1ccc(\C=C\C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@@H]6[C@@H](O)[C@@H](O)CO[C@H]6O[C@H]6CC[C@@]7(C)[C@@H](CC[C@]8(C)[C@@H]7CC=C7[C@@H]9CC(C)(C)CC[C@@]9(CC[C@@]87C)C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C6(C)C)[C@@H]5O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1O

InChI Key: InChIKey=LYZNTGCVMWIGPU-YWLSKINTSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50322763   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50322763 (CHEMBL1171446 | clematernoside E) Show SMILES COc1ccc(\C=C\C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@@H]6[C@@H](O)[C@@H](O)CO[C@H]6O[C@H]6CC[C@@]7(C)[C@@H](CC[C@]8(C)[C@@H]7CC=C7[C@@H]9CC(C)(C)CC[C@@]9(CC[C@@]87C)C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C6(C)C)[C@@H]5O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1O |r,t:57| Show InChI InChI=1S/C98H152O51/c1-35-54(105)62(113)69(120)82(133-35)130-32-47-58(109)64(115)71(122)87(140-47)147-79-61(112)44(28-99)136-91(81(79)143-53(104)17-13-38-12-15-43(128-11)41(102)26-38)145-77-46(30-101)138-86(74(125)67(77)118)139-49-34-132-84(68(119)60(49)111)146-78-56(107)37(3)135-89(75(78)126)148-80-57(108)42(103)31-129-90(80)142-52-19-20-95(8)50(94(52,6)7)18-21-97(10)51(95)16-14-39-40-27-93(4,5)22-24-98(40,25-23-96(39,97)9)92(127)149-88-72(123)65(116)59(110)48(141-88)33-131-83-73(124)66(117)76(45(29-100)137-83)144-85-70(121)63(114)55(106)36(2)134-85/h12-15,17,26,35-37,40,42,44-52,54-91,99-103,105-126H,16,18-25,27-34H2,1-11H3/b17-13+/t35-,36-,37-,40-,42-,44+,45+,46+,47+,48+,49+,50-,51+,52-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80+,81+,82+,83+,84-,85-,86-,87-,88-,89-,90-,91-,95-,96+,97+,98-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Peking University Health Science Center Curated by ChEMBL					Assay Description Inhibition of COX2 by microplate reader				J Nat Prod 73: 1234-9 (2010) Article DOI: 10.1021/np100057y BindingDB Entry DOI: 10.7270/Q26Q1XF3
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50322763 (CHEMBL1171446 | clematernoside E) Show SMILES COc1ccc(\C=C\C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@@H]6[C@@H](O)[C@@H](O)CO[C@H]6O[C@H]6CC[C@@]7(C)[C@@H](CC[C@]8(C)[C@@H]7CC=C7[C@@H]9CC(C)(C)CC[C@@]9(CC[C@@]87C)C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C6(C)C)[C@@H]5O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1O |r,t:57| Show InChI InChI=1S/C98H152O51/c1-35-54(105)62(113)69(120)82(133-35)130-32-47-58(109)64(115)71(122)87(140-47)147-79-61(112)44(28-99)136-91(81(79)143-53(104)17-13-38-12-15-43(128-11)41(102)26-38)145-77-46(30-101)138-86(74(125)67(77)118)139-49-34-132-84(68(119)60(49)111)146-78-56(107)37(3)135-89(75(78)126)148-80-57(108)42(103)31-129-90(80)142-52-19-20-95(8)50(94(52,6)7)18-21-97(10)51(95)16-14-39-40-27-93(4,5)22-24-98(40,25-23-96(39,97)9)92(127)149-88-72(123)65(116)59(110)48(141-88)33-131-83-73(124)66(117)76(45(29-100)137-83)144-85-70(121)63(114)55(106)36(2)134-85/h12-15,17,26,35-37,40,42,44-52,54-91,99-103,105-126H,16,18-25,27-34H2,1-11H3/b17-13+/t35-,36-,37-,40-,42-,44+,45+,46+,47+,48+,49+,50-,51+,52-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80+,81+,82+,83+,84-,85-,86-,87-,88-,89-,90-,91-,95-,96+,97+,98-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Peking University Health Science Center Curated by ChEMBL					Assay Description Inhibition of COX1 by microplate reader				J Nat Prod 73: 1234-9 (2010) Article DOI: 10.1021/np100057y BindingDB Entry DOI: 10.7270/Q26Q1XF3
					More data for this Ligand-Target Pair