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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 = 'BDBM496954'   
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


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM496954
PNG
(cmdc.202100576, 22b)
Show SMILES CC(C)(C)NC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccc(OCN2CCOCC2)cc1
Show InChI InChI=1S/C47H62N6O9/c1-47(2,3)52-45(58)41(54)38(28-35-20-21-48-42(35)55)49-43(56)39(26-31-10-5-4-6-11-31)50-44(57)40(27-34-14-9-13-33-12-7-8-15-37(33)34)51-46(59)61-29-32-16-18-36(19-17-32)62-30-53-22-24-60-25-23-53/h7-9,12-19,31,35,38-40H,4-6,10-11,20-30H2,1-3H3,(H,48,55)(H,49,56)(H,50,57)(H,51,59)(H,52,58)/t35-,38-,39-,40-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.60n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
Please point to the patents.

ChemMedChem (2021)


Article DOI: 10.1002/cmdc.202100576
BindingDB Entry DOI: 10.7270/Q27M0C3W
More data for this
Ligand-Target Pair