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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab' and Ligand = 'BDBM423455'   
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...)		BDBM423455
PNG
(WO2005113580-Ex-57)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CNS(C)(=O)=O
Show InChI InChI=1S/C25H35N5O7S/c1-14(2)10-19(30-25(34)20-12-16-17(28-20)6-5-7-22(16)37-3)24(33)29-18(11-15-8-9-26-23(15)32)21(31)13-27-38(4,35)36/h5-7,12,14-15,18-19,27-28H,8-11,13H2,1-4H3,(H,26,32)(H,29,33)(H,30,34)/t15-,18-,19-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
WIPO WO2005113580
n/an/a 107n/an/an/an/an/an/a



Pfizer Inc.



Assay Description
The SARS 3CLpro FRET assay measures the protease catalyzed cleavage of TAMRA- SITSAVLQSGFRKMK-(DABCYL)-OH to TAMRA - SITSAVLQ and SGFRKMK- (DABCYL)-O...

WIPO (2005)


BindingDB Entry DOI: 10.7270/Q2PV6NRF
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM423455
PNG
(WO2005113580-Ex-57)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CNS(C)(=O)=O
Show InChI InChI=1S/C25H35N5O7S/c1-14(2)10-19(30-25(34)20-12-16-17(28-20)6-5-7-22(16)37-3)24(33)29-18(11-15-8-9-26-23(15)32)21(31)13-27-38(4,35)36/h5-7,12,14-15,18-19,27-28H,8-11,13H2,1-4H3,(H,26,32)(H,29,33)(H,30,34)/t15-,18-,19-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
WIPO WO2005113580
n/an/an/an/a 2.00E+4n/an/an/an/a



Pfizer Inc.



Assay Description
Protection from SARS Infection: Neutral Red Endpoint The ability of compounds to protect cells against infection by the SARS coronavirus is measured ...

WIPO (2005)


BindingDB Entry DOI: 10.7270/Q2PV6NRF
More data for this
Ligand-Target Pair