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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab' and Ligand = 'BDBM476961'   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Replicase polyprotein 1ab


(2019-nCoV)		BDBM476961
PNG
(SARS-CoV-2 3CLP and CoV inhibitor 15a)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)C(C)(C)C
Show InChI InChI=1S/C30H42N4O7/c1-17(2)13-22(34-28(38)23-15-19-20(32-23)10-7-11-25(19)40-6)27(37)33-21(14-18-9-8-12-31-26(18)36)24(35)16-41-29(39)30(3,4)5/h7,10-11,15,17-18,21-22,32H,8-9,12-14,16H2,1-6H3,(H,31,36)(H,33,37)(H,34,38)/t18-,21-,22-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 64n/an/an/an/an/an/a



University of Alberta



Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s...

J Med Chem (2021)


Article DOI: 10.1021/acs.jmedchem.1c00616
BindingDB Entry DOI: 10.7270/Q2BP05WB
More data for this
Ligand-Target Pair