BDBM50312674 (S)-N-{(Succinylpodophyllotoxinyl)but-4-yl}-2-(3-benzoylphenyl)propanamide::CHEMBL1076644

SMILES: COc1cc(cc(OC)c1OC)[C@@H]1[C@H]2[C@@H](COC2=O)[C@H](OC(=O)CCC(=O)NCCCCNC(=O)[C@@H](C)c2cccc(c2)C(=O)c2ccccc2)c2cc3OCOc3cc12

InChI Key: InChIKey=VYMSOJINPHSSSE-UTLYFPIKSA-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 = 50312674   

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
Cyclooxygenase-2 (COX-2) (Mus musculus (Mouse))	BDBM50312674 ((S)-N-{(Succinylpodophyllotoxinyl)but-4-yl}-2-(3-b...) Show SMILES COc1cc(cc(OC)c1OC)[C@@H]1[C@H]2[C@@H](COC2=O)[C@H](OC(=O)CCC(=O)NCCCCNC(=O)[C@@H](C)c2cccc(c2)C(=O)c2ccccc2)c2cc3OCOc3cc12 |r| Show InChI InChI=1S/C46H48N2O12/c1-26(28-13-10-14-29(19-28)42(51)27-11-6-5-7-12-27)45(52)48-18-9-8-17-47-38(49)15-16-39(50)60-43-32-23-35-34(58-25-59-35)22-31(32)40(41-33(43)24-57-46(41)53)30-20-36(54-2)44(56-4)37(21-30)55-3/h5-7,10-14,19-23,26,33,40-41,43H,8-9,15-18,24-25H2,1-4H3,(H,47,49)(H,48,52)/t26-,33+,40-,41+,43+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University School of Medicine Curated by ChEMBL					Assay Description Inhibition of mouse COX2				Bioorg Med Chem Lett 20: 1787-91 (2010) Article DOI: 10.1016/j.bmcl.2010.01.009 BindingDB Entry DOI: 10.7270/Q2J966H5
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase) (Ovis aries (Sheep))	BDBM50312674 ((S)-N-{(Succinylpodophyllotoxinyl)but-4-yl}-2-(3-b...) Show SMILES COc1cc(cc(OC)c1OC)[C@@H]1[C@H]2[C@@H](COC2=O)[C@H](OC(=O)CCC(=O)NCCCCNC(=O)[C@@H](C)c2cccc(c2)C(=O)c2ccccc2)c2cc3OCOc3cc12 |r| Show InChI InChI=1S/C46H48N2O12/c1-26(28-13-10-14-29(19-28)42(51)27-11-6-5-7-12-27)45(52)48-18-9-8-17-47-38(49)15-16-39(50)60-43-32-23-35-34(58-25-59-35)22-31(32)40(41-33(43)24-57-46(41)53)30-20-36(54-2)44(56-4)37(21-30)55-3/h5-7,10-14,19-23,26,33,40-41,43H,8-9,15-18,24-25H2,1-4H3,(H,47,49)(H,48,52)/t26-,33+,40-,41+,43+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University School of Medicine Curated by ChEMBL					Assay Description Inhibition of ovine COX1				Bioorg Med Chem Lett 20: 1787-91 (2010) Article DOI: 10.1016/j.bmcl.2010.01.009 BindingDB Entry DOI: 10.7270/Q2J966H5
					More data for this Ligand-Target Pair