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BDBM423465 WO2006061714, P38.8::WO2006061714-ID-10::cmdc.202100576, 10b

SMILES: CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O

InChI Key: InChIKey=HXJZYYCILNIXEI-BQFCYCMXSA-N

Data: 3 IC50  2 EC50

Find this compound or compounds like it in BindingDB:
Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 423465   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM423465
PNG
(WO2006061714, P38.8 | WO2006061714-ID-10 | cmdc.20...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C22H28N4O4/c1-13(2)9-18(21(29)24-16(12-27)10-15-7-8-23-20(15)28)26-22(30)19-11-14-5-3-4-6-17(14)25-19/h3-6,11-13,15-16,18,25H,7-10H2,1-2H3,(H,23,28)(H,24,29)(H,26,30)/t15-,16-,18-/m0/s1
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PC cid
PC sid
UniChem
WIPO
n/an/a 20n/an/an/an/an/an/a



Pfizer Inc.

WIPO


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 WO2005113580A1 (2005)


BindingDB Entry DOI: 10.7270/Q2PV6NRF
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM423465
PNG
(WO2006061714, P38.8 | WO2006061714-ID-10 | cmdc.20...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C22H28N4O4/c1-13(2)9-18(21(29)24-16(12-27)10-15-7-8-23-20(15)28)26-22(30)19-11-14-5-3-4-6-17(14)25-19/h3-6,11-13,15-16,18,25H,7-10H2,1-2H3,(H,23,28)(H,24,29)(H,26,30)/t15-,16-,18-/m0/s1
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PubMed
n/an/a 20n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
Please point to the patents.


ChemMedChem (2021)

More data for this
Ligand-Target Pair
C3 like protease


(SARS coronavirus Urbani)
BDBM423465
PNG
(WO2006061714, P38.8 | WO2006061714-ID-10 | cmdc.20...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C22H28N4O4/c1-13(2)9-18(21(29)24-16(12-27)10-15-7-8-23-20(15)28)26-22(30)19-11-14-5-3-4-6-17(14)25-19/h3-6,11-13,15-16,18,25H,7-10H2,1-2H3,(H,23,28)(H,24,29)(H,26,30)/t15-,16-,18-/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
WIPO
n/an/a 2.00E+4n/a 4.20E+6n/an/an/an/a



Pfizer Inc.

WIPO


Assay Description
Proteolytic activity of Coronavirus 3C protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS 3CI_pro FRET as...


WIPO WO2006061714A2 (2006)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM423465
PNG
(WO2006061714, P38.8 | WO2006061714-ID-10 | cmdc.20...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C22H28N4O4/c1-13(2)9-18(21(29)24-16(12-27)10-15-7-8-23-20(15)28)26-22(30)19-11-14-5-3-4-6-17(14)25-19/h3-6,11-13,15-16,18,25H,7-10H2,1-2H3,(H,23,28)(H,24,29)(H,26,30)/t15-,16-,18-/m0/s1
PDB
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Reactome pathway
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PC cid
PC sid
UniChem
WIPO
n/an/an/an/a 4.20E+3n/an/an/an/a



Pfizer Inc.

WIPO


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 WO2005113580A1 (2005)


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