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Articleid 9096

Compile data set for download or QSAR
Found 12 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
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
C3 like protease


(SARS coronavirus Urbani)		BDBM423464
PNG
(WO2006061714, P38.7 | WO2006061714-ID-09 | cmdc.20...)
Show SMILES CC(C)C[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C21H27N5O4/c1-12(2)9-17(20(29)23-14(11-27)10-13-7-8-22-19(13)28)26-21(30)18-24-15-5-3-4-6-16(15)25-18/h3-6,11-14,17H,7-10H2,1-2H3,(H,22,28)(H,23,29)(H,24,25)(H,26,30)/t13-,14-,17-/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
WIPO
n/an/a 3.20E+4n/a 3.60E+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
C3 like protease


(SARS coronavirus Urbani)		BDBM423469
PNG
(WO2006061714, P39.4 | WO2006061714-ID-14 | cmdc.20...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C=O
Show InChI InChI=1S/C23H32N4O5/c1-14(2)11-18(22(30)24-15(13-28)9-10-21(29)27(3)4)26-23(31)19-12-16-17(25-19)7-6-8-20(16)32-5/h6-8,12-15,18,25H,9-11H2,1-5H3,(H,24,30)(H,26,31)/t15-,18-/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
WIPO
n/an/a 5.00E+4n/a 1.80E+7n/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
C3 like protease


(SARS coronavirus Urbani)		BDBM423466
PNG
(WO2006061714, P39.1 | WO2006061714-ID-11 | cmdc.20...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C26H38N4O6/c1-16(2)12-21(24(33)28-20(14-31)13-19-10-11-27-23(19)32)29-25(34)22(17(3)4)30-26(35)36-15-18-8-6-5-7-9-18/h5-9,14,16-17,19-22H,10-13,15H2,1-4H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-,22-/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
WIPO
n/an/a 6.00E+4n/a 2.50E+7n/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
C3 like protease


(SARS coronavirus Urbani)		BDBM442803
PNG
(WO2006061714, P38.5 | cmdc.202100576, 10f)
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(C)=O
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
WIPO
n/an/a 2.30E+6n/a 9.15E+7n/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
C3 like protease


(SARS coronavirus Urbani)		BDBM423467
PNG
(WO2006061714, P39.2 | WO2006061714-ID-12)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
Show InChI InChI=1S/C26H40N4O6/c1-16(2)12-21(24(33)28-20(14-31)13-19-10-11-27-23(19)32)29-25(34)22(17(3)4)30-26(35)36-15-18-8-6-5-7-9-18/h5-9,16-17,19-22,31H,10-15H2,1-4H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-,22-/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
WIPO
n/an/a 6.80E+7n/an/an/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		3D
3D Structure (crystal)
C3 like protease


(SARS coronavirus Urbani)		BDBM423468
PNG
(WO2006061714, P39.3 | WO2006061714-ID-13)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
Show InChI InChI=1S/C20H36N4O5/c1-11(2)8-16(24-20(29)17(12(3)4)22-13(5)26)19(28)23-15(10-25)9-14-6-7-21-18(14)27/h11-12,14-17,25H,6-10H2,1-5H3,(H,21,27)(H,22,26)(H,23,28)(H,24,29)/t14-,15-,16-,17-/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
WIPO
n/an/a 9.70E+7n/an/an/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
C3 like protease


(SARS coronavirus Urbani)		BDBM423470
PNG
(WO2006061714, P39.5 | WO2006061714-ID-15)
Show SMILES CON(C)C(=O)[C@H](CCC(=O)N(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1
Show InChI InChI=1S/C25H37N5O6/c1-15(2)13-19(28-24(33)20-14-16-17(26-20)9-8-10-21(16)35-6)23(32)27-18(25(34)30(5)36-7)11-12-22(31)29(3)4/h8-10,14-15,18-19,26H,11-13H2,1-7H3,(H,27,32)(H,28,33)/t18-,19-/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
WIPO
n/an/a>1.00E+8n/an/an/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
C3 like protease


(SARS coronavirus Urbani)		BDBM423460
PNG
(WO2006061714, Example 2 | WO2006061714-ID-02)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
Show InChI InChI=1S/C23H32N4O5/c1-13(2)9-18(22(30)25-15(12-28)10-14-7-8-24-21(14)29)27-23(31)19-11-16-17(26-19)5-4-6-20(16)32-3/h4-6,11,13-15,18,26,28H,7-10,12H2,1-3H3,(H,24,29)(H,25,30)(H,27,31)/t14-,15-,18-/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
PDB
UniChem
WIPO
n/an/an/an/a>1.00E+8n/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
C3 like protease


(SARS coronavirus Urbani)		BDBM442796
PNG
(WO2006061714, P38.1)
Show SMILES COC(O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1
PDB

UniProtKB/TrEMBL

GoogleScholar
KEGG
PC cid
PC sid
UniChem
WIPO
n/an/an/an/a 8.00E+5n/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
C3 like protease


(SARS coronavirus Urbani)		BDBM423462
PNG
(WO2006061714, P38.2 | WO2006061714-ID-04)
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
Show InChI InChI=1S/C23H30N4O5/c1-13(2)9-18(22(30)25-15(12-28)10-14-7-8-24-21(14)29)27-23(31)19-11-16-17(26-19)5-4-6-20(16)32-3/h4-6,11-15,18,26H,7-10H2,1-3H3,(H,24,29)(H,25,30)(H,27,31)/t14-,15-,18-/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
WIPO
n/an/an/an/a 1.40E+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
C3 like protease


(SARS coronavirus Urbani)		BDBM423459
PNG
(WO2006061714, Example 1 | WO2006061714-ID-01)
Show SMILES CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
Show InChI InChI=1S/C18H33N3O5/c1-11(2)8-14(21-17(25)26-18(3,4)5)16(24)20-13(10-22)9-12-6-7-19-15(12)23/h11-14,22H,6-10H2,1-5H3,(H,19,23)(H,20,24)(H,21,25)/t12-,13-,14-/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
WIPO
n/an/an/an/a>1.00E+8n/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
* indicates data uncertainty>20%