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Articleid 10014

Compile Data Set for Download or QSAR

Found 463 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
Replicase polyprotein 1ab


(HCoV-229E)
BDBM509942
PNG
(US11124497, Compound 598)
Show SMILES CC(C)C[C@H](NC(=O)\C=C\c1ccc(Cl)cc1F)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
Show InChI InChI=1S/C22H26ClFN4O3/c1-13(2)9-19(22(31)27-17(12-25)10-15-7-8-26-21(15)30)28-20(29)6-4-14-3-5-16(23)11-18(14)24/h3-6,11,13,15,17,19H,7-10H2,1-2H3,(H,26,30)(H,27,31)(H,28,29)/b6-4+/t15-,17-,19-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-229E)
BDBM509927
PNG
(US11124497, Compound 513 (Isomer 1))
Show SMILES COc1cccc2N[C@H](Cc12)C(=O)N[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
Show InChI InChI=1S/C23H29N5O4/c1-32-20-4-2-3-17-16(20)11-19(27-17)23(31)28-18(9-13-5-6-13)22(30)26-15(12-24)10-14-7-8-25-21(14)29/h2-4,13-15,18-19,27H,5-11H2,1H3,(H,25,29)(H,26,30)(H,28,31)/t14-,15-,18-,19+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM509949
PNG
(US11124497, Compound 649)
Show SMILES Fc1cc(F)cc(CCC(=O)N[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)c1
Show InChI InChI=1S/C22H26F2N4O3/c23-16-7-14(8-17(24)11-16)3-4-20(29)28-19(9-13-1-2-13)22(31)27-18(12-25)10-15-5-6-26-21(15)30/h7-8,11,13,15,18-19H,1-6,9-10H2,(H,26,30)(H,27,31)(H,28,29)/t15-,18-,19-/m0/s1
PDB
MMDB

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PC sid
UniChem
US Patent
n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM509817
PNG
(US11124497, Compound 253)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc[nH]c1=O)C#N
PDB
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-229E)
BDBM509818
PNG
(US11124497, Compound 265)
Show SMILES O=C(N[C@@H](C[C@@H]1CCNC1=O)C#N)[C@H](CC1CC1)n1ccc2cc[nH]c2c1=O
PDB
MMDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-229E)
BDBM509845
PNG
(US11124497, Compound 355)
Show SMILES CCCN1C(=O)OC([C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NC(=O)c2cc3c(OC)cccc3[nH]2)C1=N
PDB
MMDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM509847
PNG
(US11124497, Compound 359)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C1OC(=O)N(C1=N)c1ccccc1
PDB
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM509853
PNG
(US11124497, Compound 369 (Isomer 2))
Show SMILES CC(C)C[C@H](NC(=O)C[C@@](O)(c1ccccc1)C(F)(F)F)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
Show InChI InChI=1S/C23H29F3N4O4/c1-14(2)10-18(21(33)29-17(13-27)11-15-8-9-28-20(15)32)30-19(31)12-22(34,23(24,25)26)16-6-4-3-5-7-16/h3-7,14-15,17-18,34H,8-12H2,1-2H3,(H,28,32)(H,29,33)(H,30,31)/t15-,17-,18-,22+/m0/s1
PDB
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-229E)
BDBM509895
PNG
(US11124497, Compound 475 (Isomer 1))
Show SMILES O=C(N[C@@H](C[C@@H]1CCNC1=O)C#N)[C@H](CC1CC1)N1CC[C@@]2(CCCCN2)C1=O
Show InChI InChI=1S/C21H31N5O3/c22-13-16(12-15-5-9-23-18(15)27)25-19(28)17(11-14-3-4-14)26-10-7-21(20(26)29)6-1-2-8-24-21/h14-17,24H,1-12H2,(H,23,27)(H,25,28)/t15-,16-,17-,21-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM509927
PNG
(US11124497, Compound 513 (Isomer 1))
Show SMILES COc1cccc2N[C@H](Cc12)C(=O)N[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
Show InChI InChI=1S/C23H29N5O4/c1-32-20-4-2-3-17-16(20)11-19(27-17)23(31)28-18(9-13-5-6-13)22(30)26-15(12-24)10-14-7-8-25-21(14)29/h2-4,13-15,18-19,27H,5-11H2,1H3,(H,25,29)(H,26,30)(H,28,31)/t14-,15-,18-,19+/m0/s1
PDB
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-229E)
BDBM509783
PNG
(US11124497, Compound 129)
Show SMILES CC(C)C[C@H](NC(=O)c1nc2ccncc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
PDB
MMDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-229E)
BDBM509790
PNG
(US11124497, Compound 135 (Isomer 1))
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@@H](O)C#N
PDB
MMDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM509818
PNG
(US11124497, Compound 265)
Show SMILES O=C(N[C@@H](C[C@@H]1CCNC1=O)C#N)[C@H](CC1CC1)n1ccc2cc[nH]c2c1=O
PDB
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UniChem
US Patent
n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM509857
PNG
(US11124497, Compound 383)
Show SMILES CC(C)C[C@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
Show InChI InChI=1S/C21H32F2N4O4/c1-13(2)9-17(19(29)26-16(11-24)10-15-5-8-25-18(15)28)27-20(30)31-12-14-3-6-21(22,23)7-4-14/h13-17H,3-10,12H2,1-2H3,(H,25,28)(H,26,29)(H,27,30)/t15-,16-,17-/m0/s1
PDB
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UniChem
US Patent
n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM509885
PNG
(US11124497, Compound 465 (Isomer 2))
Show SMILES Nc1cccn([C@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)c1=O
Show InChI InChI=1S/C18H23N5O3/c19-10-13(9-12-5-6-21-16(12)24)22-17(25)15(8-11-3-4-11)23-7-1-2-14(20)18(23)26/h1-2,7,11-13,15H,3-6,8-9,20H2,(H,21,24)(H,22,25)/t12-,13-,15+/m0/s1
PDB
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM509790
PNG
(US11124497, Compound 135 (Isomer 1))
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@@H](O)C#N
PDB
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-229E)
BDBM509804
PNG
(US11124497, Compound 201)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC#C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
PDB
MMDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM509811
PNG
(US11124497, Compound 227)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=C[N](C)=CN1)C#N
PDB
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM509869
PNG
(US11124497, Compound 401 (Isomer 1) | US11124497, ...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N1C[C@@]2(CCCC2)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
PDB
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM509872
PNG
(US11124497, Compound 407)
Show SMILES CO[C@@H]1C[C@H](N(C1)C(=O)c1cc2c(OC)cccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
PDB
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM509932
PNG
(US11124497, Compound 535)
Show SMILES CCO[C@@H]1C[C@H](N(C1)C(=O)c1cc2c(OC)cccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
PDB
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM509782
PNG
(US11124497, Compound 127 | US11124497, Compound 13...)
Show SMILES CC(C)C[C@H](NC(=O)c1nc2cccc(Cl)c2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
PDB
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UniChem
US Patent
n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-229E)
BDBM509793
PNG
(US11124497, Compound 143)
Show SMILES CC(C)C[C@H](NC(=O)\C=C\c1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
Show InChI InChI=1S/C22H28N4O3/c1-15(2)12-19(26-20(27)9-8-16-6-4-3-5-7-16)22(29)25-18(14-23)13-17-10-11-24-21(17)28/h3-9,15,17-19H,10-13H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)/b9-8+/t17-,18-,19-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM509804
PNG
(US11124497, Compound 201)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC#C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
PDB
MMDB

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PC cid
PC sid
UniChem
US Patent
n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM509940
PNG
(US11124497, Compound 591 (Isomer 2))
Show SMILES Cc1ccn([C@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)c(=O)c1NC(=O)OC(C)(C)C
Show InChI InChI=1S/C24H33N5O5/c1-14-8-10-29(22(32)19(14)28-23(33)34-24(2,3)4)18(11-15-5-6-15)21(31)27-17(13-25)12-16-7-9-26-20(16)30/h8,10,15-18H,5-7,9,11-12H2,1-4H3,(H,26,30)(H,27,31)(H,28,33)/t16-,17-,18+/m0/s1
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US Patent
n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-229E)
BDBM509799
PNG
(US11124497, Compound 167)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C1CCCCC1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM509815
PNG
(US11124497, Compound 245)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1n[nH]c2ccccc12)C#N
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-229E)
BDBM509853
PNG
(US11124497, Compound 369 (Isomer 2))
Show SMILES CC(C)C[C@H](NC(=O)C[C@@](O)(c1ccccc1)C(F)(F)F)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
Show InChI InChI=1S/C23H29F3N4O4/c1-14(2)10-18(21(33)29-17(13-27)11-15-8-9-28-20(15)32)30-19(31)12-22(34,23(24,25)26)16-6-4-3-5-7-16/h3-7,14-15,17-18,34H,8-12H2,1-2H3,(H,28,32)(H,29,33)(H,30,31)/t15-,17-,18-,22+/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-229E)
BDBM509869
PNG
(US11124497, Compound 401 (Isomer 1) | US11124497, ...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N1C[C@@]2(CCCC2)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM509886
PNG
(US11124497, Compound 467 (Isomer 1))
Show SMILES FC(F)(F)CNc1cccn([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)c1=O
Show InChI InChI=1S/C20H24F3N5O3/c21-20(22,23)11-26-15-2-1-7-28(19(15)31)16(8-12-3-4-12)18(30)27-14(10-24)9-13-5-6-25-17(13)29/h1-2,7,12-14,16,26H,3-6,8-9,11H2,(H,25,29)(H,27,30)/t13-,14-,16-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-229E)
BDBM509896
PNG
(US11124497, Compound 475 (Isomer 2))
Show SMILES O=C(N[C@@H](C[C@@H]1CCNC1=O)C#N)[C@H](CC1CC1)N1CC[C@]2(CCCCN2)C1=O
Show InChI InChI=1S/C21H31N5O3/c22-13-16(12-15-5-9-23-18(15)27)25-19(28)17(11-14-3-4-14)26-10-7-21(20(26)29)6-1-2-8-24-21/h14-17,24H,1-12H2,(H,23,27)(H,25,28)/t15-,16-,17-,21+/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-229E)
BDBM509850
PNG
(US11124497, Compound 365 (Isomer 1))
Show SMILES CC(C)C[C@H](NC(=O)C[C@@](C)(O)c1ccc(Cl)cc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
Show InChI InChI=1S/C23H31ClN4O4/c1-14(2)10-19(22(31)27-18(13-25)11-15-8-9-26-21(15)30)28-20(29)12-23(3,32)16-4-6-17(24)7-5-16/h4-7,14-15,18-19,32H,8-12H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)/t15-,18-,19-,23+/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-229E)
BDBM509928
PNG
(US11124497, Compound 513 (Isomer 2))
Show SMILES COc1cccc2N[C@@H](Cc12)C(=O)N[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
Show InChI InChI=1S/C23H29N5O4/c1-32-20-4-2-3-17-16(20)11-19(27-17)23(31)28-18(9-13-5-6-13)22(30)26-15(12-24)10-14-7-8-25-21(14)29/h2-4,13-15,18-19,27H,5-11H2,1H3,(H,25,29)(H,26,30)(H,28,31)/t14-,15-,18-,19-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-229E)
BDBM509796
PNG
(US11124497, Compound 149)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](C1Cc2ccccc2C1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM509859
PNG
(US11124497, Compound 385 (Isomer 2))
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C12CC(C1)C2
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM509877
PNG
(US11124497, Compound 449 (Isomer 2))
Show SMILES Cc1ccn([C@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)c(=O)c1N
Show InChI InChI=1S/C19H25N5O3/c1-11-5-7-24(19(27)16(11)21)15(8-12-2-3-12)18(26)23-14(10-20)9-13-4-6-22-17(13)25/h5,7,12-15H,2-4,6,8-9,21H2,1H3,(H,22,25)(H,23,26)/t13-,14-,15+/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-229E)
BDBM509886
PNG
(US11124497, Compound 467 (Isomer 1))
Show SMILES FC(F)(F)CNc1cccn([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)c1=O
Show InChI InChI=1S/C20H24F3N5O3/c21-20(22,23)11-26-15-2-1-7-28(19(15)31)16(8-12-3-4-12)18(30)27-14(10-24)9-13-5-6-25-17(13)29/h1-2,7,12-14,16,26H,3-6,8-9,11H2,(H,25,29)(H,27,30)/t13-,14-,16-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM509793
PNG
(US11124497, Compound 143)
Show SMILES CC(C)C[C@H](NC(=O)\C=C\c1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
Show InChI InChI=1S/C22H28N4O3/c1-15(2)12-19(26-20(27)9-8-16-6-4-3-5-7-16)22(29)25-18(14-23)13-17-10-11-24-21(17)28/h3-9,15,17-19H,10-13H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)/b9-8+/t17-,18-,19-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM509799
PNG
(US11124497, Compound 167)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C1CCCCC1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-229E)
BDBM509801
PNG
(US11124497, Compound 183)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N1CCC2(CC2)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
PDB
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM509806
PNG
(US11124497, Compound 209)
Show SMILES Fc1cc(Cl)ccc1\C=C\C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)c1ccccc1
Show InChI InChI=1S/C27H26ClFN4O3/c28-21-8-6-18(23(29)14-21)7-9-25(34)33-16-20(17-4-2-1-3-5-17)13-24(33)27(36)32-22(15-30)12-19-10-11-31-26(19)35/h1-9,14,19-20,22,24H,10-13,16H2,(H,31,35)(H,32,36)/b9-7+/t19-,20+,22-,24-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-229E)
BDBM509817
PNG
(US11124497, Compound 253)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc[nH]c1=O)C#N
PDB
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-229E)
BDBM509829
PNG
(US11124497, Compound 273C)
Show SMILES CN1CCCC[C@]11CCN([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)C1=O
Show InChI InChI=1S/C22H33N5O3/c1-26-10-3-2-7-22(26)8-11-27(21(22)30)18(12-15-4-5-15)20(29)25-17(14-23)13-16-6-9-24-19(16)28/h15-18H,2-13H2,1H3,(H,24,28)(H,25,29)/t16-,17-,18-,22+/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-229E)
BDBM509851
PNG
(US11124497, Compound 365 (Isomer 2))
Show SMILES CC(C)C[C@H](NC(=O)C[C@](C)(O)c1ccc(Cl)cc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
Show InChI InChI=1S/C23H31ClN4O4/c1-14(2)10-19(22(31)27-18(13-25)11-15-8-9-26-21(15)30)28-20(29)12-23(3,32)16-4-6-17(24)7-5-16/h4-7,14-15,18-19,32H,8-12H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)/t15-,18-,19-,23-/m0/s1
PDB
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-229E)
BDBM509857
PNG
(US11124497, Compound 383)
Show SMILES CC(C)C[C@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
Show InChI InChI=1S/C21H32F2N4O4/c1-13(2)9-17(19(29)26-16(11-24)10-15-5-8-25-18(15)28)27-20(30)31-12-14-3-6-21(22,23)7-4-14/h13-17H,3-10,12H2,1-2H3,(H,25,28)(H,26,29)(H,27,30)/t15-,16-,17-/m0/s1
PDB
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM509879
PNG
(US11124497, Compound 451 (Isomer 2))
Show SMILES Cc1ccn([C@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)c(=O)c1NCC(F)(F)F
Show InChI InChI=1S/C21H26F3N5O3/c1-12-5-7-29(20(32)17(12)27-11-21(22,23)24)16(8-13-2-3-13)19(31)28-15(10-25)9-14-4-6-26-18(14)30/h5,7,13-16,27H,2-4,6,8-9,11H2,1H3,(H,26,30)(H,28,31)/t14-,15-,16+/m0/s1
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US Patent
n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-229E)
BDBM509949
PNG
(US11124497, Compound 649)
Show SMILES Fc1cc(F)cc(CCC(=O)N[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)c1
Show InChI InChI=1S/C22H26F2N4O3/c23-16-7-14(8-17(24)11-16)3-4-20(29)28-19(9-13-1-2-13)22(31)27-18(12-25)10-15-5-6-26-21(15)30/h7-8,11,13,15,18-19H,1-6,9-10H2,(H,26,30)(H,27,31)(H,28,29)/t15-,18-,19-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 6.00E+3n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM509798
PNG
(US11124497, Compound 165)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)OC(C)(C)C
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.00E+4n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM509808
PNG
(US11124497, Compound 223 (Isomer 1))
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1cnc[nH]1)C#N
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.00E+4n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM509875
PNG
(US11124497, Compound 449 | US11124497, Compound 44...)
Show SMILES Cc1ccn([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)c(=O)c1N
Show InChI InChI=1S/C19H25N5O3/c1-11-5-7-24(19(27)16(11)21)15(8-12-2-3-12)18(26)23-14(10-20)9-13-4-6-22-17(13)25/h5,7,12-15H,2-4,6,8-9,21H2,1H3,(H,22,25)(H,23,26)/t13-,14-,15-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.00E+4n/an/an/an/an/an/a



Pardes Biosciences, Inc.

US Patent


Assay Description
Compounds were assayed using standard methods to assess compound activity and IC50. As an exemplary for assessment of the SARS-COV2 Mpro, the C-His6-...


US Patent US11124497 (2021)

More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%