Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Major capsid protein L1' and Ligand = 'BDBM50089220'   

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
Major capsid protein L1 (Human papillomavirus type 16)	BDBM50089220 (CHEMBL3577825) Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(O)=O |r| Show InChI InChI=1S/C77H134N22O17/c1-43(2)36-56(96-67(106)50-27-20-34-84-50)66(105)87-42-62(101)90-51(28-21-35-85-77(82)83)70(109)92-53(25-15-18-32-79)71(110)99-60(40-49-22-12-11-13-23-49)75(114)98-59(39-46(7)8)74(113)97-58(38-45(5)6)73(112)94-54(29-30-61(81)100)69(108)88-47(9)64(103)86-41-63(102)91-57(37-44(3)4)72(111)93-52(24-14-17-31-78)68(107)89-48(10)65(104)95-55(76(115)116)26-16-19-33-80/h11-13,22-23,43-48,50-60,84H,14-21,24-42,78-80H2,1-10H3,(H2,81,100)(H,86,103)(H,87,105)(H,88,108)(H,89,107)(H,90,101)(H,91,102)(H,92,109)(H,93,111)(H,94,112)(H,95,104)(H,96,106)(H,97,113)(H,98,114)(H,99,110)(H,115,116)(H4,82,83,85)/t47-,48-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
Jilin University Curated by ChEMBL					Assay Description Inhibition of pentamer formation of GST-tagged HPV16 major capsid protein L1 assessed as increased L1-m peak formation incubated with compound after ...				ACS Med Chem Lett 6: 381-5 (2015) Article DOI: 10.1021/ml500392y BindingDB Entry DOI: 10.7270/Q2TX3H4H
					More data for this Ligand-Target Pair