BDBM50322764 CHEMBL1171447::clematernoside K

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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1O

InChI Key: InChIKey=BHHFSNCTZVVISM-GRZVMDJFSA-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 = 50322764   

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))	BDBM50322764 (CHEMBL1171447 | clematernoside K) 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]3O[C@H](CO)[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/C104H162O56/c1-36-56(112)65(121)73(129)89(142-36)154-80-47(30-107)147-87(77(133)70(80)126)139-33-49-61(117)68(124)76(132)93(151-49)160-98(136)104-24-22-99(4,5)27-41(104)40-14-16-53-101(8)20-19-54(100(6,7)52(101)18-21-103(53,10)102(40,9)23-25-104)152-96-84(59(115)43(110)32-138-96)158-94-79(135)82(58(114)38(3)143-94)156-88-72(128)63(119)51(34-140-88)149-90-78(134)71(127)81(48(31-108)148-90)155-97-86(153-55(111)17-13-39-12-15-44(137-11)42(109)26-39)83(64(120)46(29-106)146-97)157-92-75(131)67(123)62(118)50(150-92)35-141-95-85(69(125)57(113)37(2)144-95)159-91-74(130)66(122)60(116)45(28-105)145-91/h12-15,17,26,36-38,41,43,45-54,56-97,105-110,112-135H,16,18-25,27-35H2,1-11H3/b17-13+/t36-,37-,38-,41-,43-,45+,46+,47+,48+,49+,50+,51+,52-,53+,54-,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-,92-,93-,94-,95+,96-,97-,101-,102+,103+,104-/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	6.70E+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))	BDBM50322764 (CHEMBL1171447 | clematernoside K) 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]3O[C@H](CO)[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/C104H162O56/c1-36-56(112)65(121)73(129)89(142-36)154-80-47(30-107)147-87(77(133)70(80)126)139-33-49-61(117)68(124)76(132)93(151-49)160-98(136)104-24-22-99(4,5)27-41(104)40-14-16-53-101(8)20-19-54(100(6,7)52(101)18-21-103(53,10)102(40,9)23-25-104)152-96-84(59(115)43(110)32-138-96)158-94-79(135)82(58(114)38(3)143-94)156-88-72(128)63(119)51(34-140-88)149-90-78(134)71(127)81(48(31-108)148-90)155-97-86(153-55(111)17-13-39-12-15-44(137-11)42(109)26-39)83(64(120)46(29-106)146-97)157-92-75(131)67(123)62(118)50(150-92)35-141-95-85(69(125)57(113)37(2)144-95)159-91-74(130)66(122)60(116)45(28-105)145-91/h12-15,17,26,36-38,41,43,45-54,56-97,105-110,112-135H,16,18-25,27-35H2,1-11H3/b17-13+/t36-,37-,38-,41-,43-,45+,46+,47+,48+,49+,50+,51+,52-,53+,54-,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-,92-,93-,94-,95+,96-,97-,101-,102+,103+,104-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.90E+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