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Compile Data Set for Download or QSAR

Found 128 hits with Last Name = 'tan' and Initial = 'st'   
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...)		BDBM476989
PNG
(TG-0205221)
Show SMILES CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCNC1=O)C=O
Show InChI InChI=1S/C32H48N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,19,21-22,24-27H,5,7-8,11-12,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21?,24?,25-,26-,27-/m0/s1
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 53n/an/an/an/an/an/an/an/a



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Assay Description
The assays are from references cited in this article.

Bioorg Med Chem Lett 48: 128263 (2021)


Article DOI: 10.1016/j.bmcl.2021.128263
BindingDB Entry DOI: 10.7270/Q27084H6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM11231
PNG
(N-[(benzyloxy)carbonyl]-L-valyl-N1-((1S,2E)-4-etho...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C |r|
Show InChI InChI=1S/C30H44N4O7/c1-6-40-25(35)13-12-23(17-22-14-15-31-27(22)36)32-28(37)24(16-19(2)3)33-29(38)26(20(4)5)34-30(39)41-18-21-10-8-7-9-11-21/h7-13,19-20,22-24,26H,6,14-18H2,1-5H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/b13-12+/t22-,23+,24-,26-/m0/s1
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Assay Description
The assays are from references cited in this article.

Bioorg Med Chem Lett 48: 128263 (2021)


Article DOI: 10.1016/j.bmcl.2021.128263
BindingDB Entry DOI: 10.7270/Q27084H6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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Assay Description
The assays are from references cited in this article.

Bioorg Med Chem Lett 48: 128263 (2021)


Article DOI: 10.1016/j.bmcl.2021.128263
BindingDB Entry DOI: 10.7270/Q27084H6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM476979
PNG
(peptidomimetic coronavirus 3CLpro inhibitors 17)
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)C(=O)N(C)C
Show InChI InChI=1S/C29H43N5O7/c1-17(2)14-22(26(37)31-21(24(35)28(39)34(5)6)15-20-12-13-30-25(20)36)32-27(38)23(18(3)4)33-29(40)41-16-19-10-8-7-9-11-19/h7-11,17-18,20-23H,12-16H2,1-6H3,(H,30,36)(H,31,37)(H,32,38)(H,33,40)/t20-,21-,22-,23-/m0/s1
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Assay Description
The assays are from references cited in this article.

Bioorg Med Chem Lett 48: 128263 (2021)


Article DOI: 10.1016/j.bmcl.2021.128263
BindingDB Entry DOI: 10.7270/Q27084H6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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Assay Description
SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl...

Bioorg Med Chem Lett 48: 128263 (2021)


Article DOI: 10.1016/j.bmcl.2021.128263
BindingDB Entry DOI: 10.7270/Q27084H6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM476989
PNG
(TG-0205221)
Show SMILES CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCNC1=O)C=O
Show InChI InChI=1S/C32H48N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,19,21-22,24-27H,5,7-8,11-12,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21?,24?,25-,26-,27-/m0/s1
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Assay Description
SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl...

Bioorg Med Chem Lett 48: 128263 (2021)


Article DOI: 10.1016/j.bmcl.2021.128263
BindingDB Entry DOI: 10.7270/Q27084H6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM420296
PNG
(Advanced SARS-CoV-2 Inhibitor 11a | MPI10 | acs.jm...)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1
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Assay Description
SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl...

Bioorg Med Chem Lett 48: 128263 (2021)


Article DOI: 10.1016/j.bmcl.2021.128263
BindingDB Entry DOI: 10.7270/Q27084H6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM420297
PNG
(acs.jmedchem.1c00409_ST.30 | med.21724, Compound 6...)
Show SMILES Fc1cccc(C[C@H](NC(=O)c2cc3ccccc3[nH]2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)c1
Show InChI InChI=1S/C25H25FN4O4/c26-18-6-3-4-15(10-18)11-21(24(33)28-19(14-31)12-17-8-9-27-23(17)32)30-25(34)22-13-16-5-1-2-7-20(16)29-22/h1-7,10,13-14,17,19,21,29H,8-9,11-12H2,(H,27,32)(H,28,33)(H,30,34)/t17-,19-,21-/m0/s1
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Assay Description
SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl...

Bioorg Med Chem Lett 48: 128263 (2021)


Article DOI: 10.1016/j.bmcl.2021.128263
BindingDB Entry DOI: 10.7270/Q27084H6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM448319
PNG
(GC-376 | GC376)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/p-1/t15?,16-,17-,20?/m0/s1
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Assay Description
The assays are from references cited in this article.

Bioorg Med Chem Lett 48: 128263 (2021)


Article DOI: 10.1016/j.bmcl.2021.128263
BindingDB Entry DOI: 10.7270/Q27084H6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 30n/an/an/an/a8.030



University of Sargodha



Assay Description
AChE and BChE inhibitory assay was carried out by following Ellman's methodology [Ellman et al., Biochem. Pharmacol., 7:88-95] using AChE (Electric e...

Bioorg Chem 72: 256-267 (2017)


BindingDB Entry DOI: 10.7270/Q23B5Z1X
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM420296
PNG
(Advanced SARS-CoV-2 Inhibitor 11a | MPI10 | acs.jm...)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1
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Assay Description
The assays are from references cited in this article.

Bioorg Med Chem Lett 48: 128263 (2021)


Article DOI: 10.1016/j.bmcl.2021.128263
BindingDB Entry DOI: 10.7270/Q27084H6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM448319
PNG
(GC-376 | GC376)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/p-1/t15?,16-,17-,20?/m0/s1
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Assay Description
The assays are from references cited in this article.

Bioorg Med Chem Lett 48: 128263 (2021)


Article DOI: 10.1016/j.bmcl.2021.128263
BindingDB Entry DOI: 10.7270/Q27084H6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM448319
PNG
(GC-376 | GC376)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/p-1/t15?,16-,17-,20?/m0/s1
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Assay Description
SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl...

Bioorg Med Chem Lett 48: 128263 (2021)


Article DOI: 10.1016/j.bmcl.2021.128263
BindingDB Entry DOI: 10.7270/Q27084H6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM420297
PNG
(acs.jmedchem.1c00409_ST.30 | med.21724, Compound 6...)
Show SMILES Fc1cccc(C[C@H](NC(=O)c2cc3ccccc3[nH]2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)c1
Show InChI InChI=1S/C25H25FN4O4/c26-18-6-3-4-15(10-18)11-21(24(33)28-19(14-31)12-17-8-9-27-23(17)32)30-25(34)22-13-16-5-1-2-7-20(16)29-22/h1-7,10,13-14,17,19,21,29H,8-9,11-12H2,(H,27,32)(H,28,33)(H,30,34)/t17-,19-,21-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



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Assay Description
The assays are from references cited in this article.

Bioorg Med Chem Lett 48: 128263 (2021)


Article DOI: 10.1016/j.bmcl.2021.128263
BindingDB Entry DOI: 10.7270/Q27084H6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM476983
PNG
(GC-373 | GC373)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C=O
Show InChI InChI=1S/C21H29N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,12,14,16-18H,8-11,13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t16?,17-,18-/m0/s1
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n/an/a 42n/an/an/an/an/an/a



A*STAR



Assay Description
SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl...

Bioorg Med Chem Lett 48: 128263 (2021)


Article DOI: 10.1016/j.bmcl.2021.128263
BindingDB Entry DOI: 10.7270/Q27084H6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM420296
PNG
(Advanced SARS-CoV-2 Inhibitor 11a | MPI10 | acs.jm...)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1
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n/an/a 53n/an/an/an/an/an/a



A*STAR



Assay Description
The assays are from references cited in this article.

Bioorg Med Chem Lett 48: 128263 (2021)


Article DOI: 10.1016/j.bmcl.2021.128263
BindingDB Entry DOI: 10.7270/Q27084H6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM476979
PNG
(peptidomimetic coronavirus 3CLpro inhibitors 17)
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)C(=O)N(C)C
Show InChI InChI=1S/C29H43N5O7/c1-17(2)14-22(26(37)31-21(24(35)28(39)34(5)6)15-20-12-13-30-25(20)36)32-27(38)23(18(3)4)33-29(40)41-16-19-10-8-7-9-11-19/h7-11,17-18,20-23H,12-16H2,1-6H3,(H,30,36)(H,31,37)(H,32,38)(H,33,40)/t20-,21-,22-,23-/m0/s1
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n/an/a 65n/an/an/an/an/an/a



A*STAR



Assay Description
SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl...

Bioorg Med Chem Lett 48: 128263 (2021)


Article DOI: 10.1016/j.bmcl.2021.128263
BindingDB Entry DOI: 10.7270/Q27084H6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50352142
PNG
(CHEMBL1824770)
Show SMILES CC1(C)N=C(N)N=C(N)N1OCc1ccccc1 |t:3,6|
Show InChI InChI=1S/C12H17N5O/c1-12(2)16-10(13)15-11(14)17(12)18-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H4,13,14,15,16)
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n/an/a 69n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Vis...

Bioorg Med Chem Lett 21: 5428-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.125
BindingDB Entry DOI: 10.7270/Q2WW7J2T
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM476960
PNG
(peptidomimetic coronavirus 3CLpro inhibitors 2i)
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)c1nc2ccccc2s1
Show InChI InChI=1S/C33H41N5O6S/c1-19(2)16-25(36-31(42)27(20(3)4)38-33(43)44-18-21-10-6-5-7-11-21)30(41)35-24(17-22-14-15-34-29(22)40)28(39)32-37-23-12-8-9-13-26(23)45-32/h5-13,19-20,22,24-25,27H,14-18H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)(H,38,43)/t22-,24-,25-,27-/m0/s1
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n/an/a 94n/an/an/an/an/an/a



A*STAR



Assay Description
SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl...

Bioorg Med Chem Lett 48: 128263 (2021)


Article DOI: 10.1016/j.bmcl.2021.128263
BindingDB Entry DOI: 10.7270/Q27084H6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50352145
PNG
(CHEMBL1824773)
Show SMILES NC1=NC2(CCC2)N(OCc2ccccc2)C(N)=N1 |c:19,t:1|
Show InChI InChI=1S/C13H17N5O/c14-11-16-12(15)18(13(17-11)7-4-8-13)19-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H4,14,15,16,17)
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n/an/a 134n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Vis...

Bioorg Med Chem Lett 21: 5428-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.125
BindingDB Entry DOI: 10.7270/Q2WW7J2T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50352143
PNG
(CHEMBL1824771)
Show SMILES CCC1(C)N=C(N)N=C(N)N1OCc1ccccc1 |t:4,7|
Show InChI InChI=1S/C13H19N5O/c1-3-13(2)17-11(14)16-12(15)18(13)19-9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H4,14,15,16,17)
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n/an/a 155n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Vis...

Bioorg Med Chem Lett 21: 5428-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.125
BindingDB Entry DOI: 10.7270/Q2WW7J2T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM82106
PNG
(6,8,10-Traiazaspiro[4.5]deca-6,8-diene-7,9-diamine...)
Show SMILES NC1=NC2(CCCC2)N(OCc2ccccc2)C(N)=N1 |c:20,t:1|
Show InChI InChI=1S/C14H19N5O/c15-12-17-13(16)19(14(18-12)8-4-5-9-14)20-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H4,15,16,17,18)
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n/an/a 173n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Vis...

Bioorg Med Chem Lett 21: 5428-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.125
BindingDB Entry DOI: 10.7270/Q2WW7J2T
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM11231
PNG
(N-[(benzyloxy)carbonyl]-L-valyl-N1-((1S,2E)-4-etho...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C |r|
Show InChI InChI=1S/C30H44N4O7/c1-6-40-25(35)13-12-23(17-22-14-15-31-27(22)36)32-28(37)24(16-19(2)3)33-29(38)26(20(4)5)34-30(39)41-18-21-10-8-7-9-11-21/h7-13,19-20,22-24,26H,6,14-18H2,1-5H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/b13-12+/t22-,23+,24-,26-/m0/s1
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n/an/a 286n/an/an/an/an/an/a



A*STAR



Assay Description
SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl...

Bioorg Med Chem Lett 48: 128263 (2021)


Article DOI: 10.1016/j.bmcl.2021.128263
BindingDB Entry DOI: 10.7270/Q27084H6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM476983
PNG
(GC-373 | GC373)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C=O
Show InChI InChI=1S/C21H29N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,12,14,16-18H,8-11,13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t16?,17-,18-/m0/s1
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n/an/a 400n/an/an/an/an/an/a



A*STAR



Assay Description
The assays are from references cited in this article.

Bioorg Med Chem Lett 48: 128263 (2021)


Article DOI: 10.1016/j.bmcl.2021.128263
BindingDB Entry DOI: 10.7270/Q27084H6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50352144
PNG
(CHEMBL1824772)
Show SMILES NC1=NC(C2CC2)N(OCc2ccccc2)C(N)=N1 |c:19,t:1|
Show InChI InChI=1S/C13H17N5O/c14-12-16-11(10-6-7-10)18(13(15)17-12)19-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H4,14,15,16,17)
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n/an/a 548n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Vis...

Bioorg Med Chem Lett 21: 5428-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.125
BindingDB Entry DOI: 10.7270/Q2WW7J2T
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM226151
PNG
(1-(4-Chloro-benzyl)-2,2-diisobutyl-2,3-dihydro-1H-...)
Show SMILES CC(C)CC1(CC(C)C)NC(=O)c2ccccc2N1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C23H29ClN2O/c1-16(2)13-23(14-17(3)4)25-22(27)20-7-5-6-8-21(20)26(23)15-18-9-11-19(24)12-10-18/h5-12,16-17H,13-15H2,1-4H3,(H,25,27)
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n/an/a 600n/an/an/an/a8.030



University of Sargodha



Assay Description
AChE and BChE inhibitory assay was carried out by following Ellman's methodology [Ellman et al., Biochem. Pharmacol., 7:88-95] using AChE (Electric e...

Bioorg Chem 72: 256-267 (2017)


BindingDB Entry DOI: 10.7270/Q23B5Z1X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM226149
PNG
(1-Benzyl-2,2-diisobutyl-2,3-dihydro-1Hquinazolin-4...)
Show SMILES CC(C)CC1(CC(C)C)NC(=O)c2ccccc2N1Cc1ccccc1
Show InChI InChI=1S/C23H30N2O/c1-17(2)14-23(15-18(3)4)24-22(26)20-12-8-9-13-21(20)25(23)16-19-10-6-5-7-11-19/h5-13,17-18H,14-16H2,1-4H3,(H,24,26)
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n/an/a 800n/an/an/an/a8.030



University of Sargodha



Assay Description
AChE and BChE inhibitory assay was carried out by following Ellman's methodology [Ellman et al., Biochem. Pharmacol., 7:88-95] using AChE (Electric e...

Bioorg Chem 72: 256-267 (2017)


BindingDB Entry DOI: 10.7270/Q23B5Z1X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM226138
PNG
(1-(2-Chloro-benzyl)-2-methyl-2-propyl-2,3-dihydro-...)
Show SMILES CCCC1(C)NC(=O)c2ccccc2N1Cc1ccccc1Cl
Show InChI InChI=1S/C19H21ClN2O/c1-3-12-19(2)21-18(23)15-9-5-7-11-17(15)22(19)13-14-8-4-6-10-16(14)20/h4-11H,3,12-13H2,1-2H3,(H,21,23)
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n/an/a 1.00E+3n/an/an/an/a8.030



University of Sargodha



Assay Description
AChE and BChE inhibitory assay was carried out by following Ellman's methodology [Ellman et al., Biochem. Pharmacol., 7:88-95] using AChE (Electric e...

Bioorg Chem 72: 256-267 (2017)


BindingDB Entry DOI: 10.7270/Q23B5Z1X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM226143
PNG
(1-(4-Chloro-benzyl)-2-(4-chloro-phenyl)-2-methyl-2...)
Show SMILES CC1(NC(=O)c2ccccc2N1Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H18Cl2N2O/c1-22(16-8-12-18(24)13-9-16)25-21(27)19-4-2-3-5-20(19)26(22)14-15-6-10-17(23)11-7-15/h2-13H,14H2,1H3,(H,25,27)
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n/an/a 1.20E+3n/an/an/an/a8.030



University of Sargodha



Assay Description
AChE and BChE inhibitory assay was carried out by following Ellman's methodology [Ellman et al., Biochem. Pharmacol., 7:88-95] using AChE (Electric e...

Bioorg Chem 72: 256-267 (2017)


BindingDB Entry DOI: 10.7270/Q23B5Z1X
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))		BDBM226151
PNG
(1-(4-Chloro-benzyl)-2,2-diisobutyl-2,3-dihydro-1H-...)
Show SMILES CC(C)CC1(CC(C)C)NC(=O)c2ccccc2N1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C23H29ClN2O/c1-16(2)13-23(14-17(3)4)25-22(27)20-7-5-6-8-21(20)26(23)15-18-9-11-19(24)12-10-18/h5-12,16-17H,13-15H2,1-4H3,(H,25,27)
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n/an/a 1.56E+3n/an/an/an/a8.030



University of Sargodha



Assay Description
AChE and BChE inhibitory assay was carried out by following Ellman's methodology [Ellman et al., Biochem. Pharmacol., 7:88-95] using AChE (Electric e...

Bioorg Chem 72: 256-267 (2017)


BindingDB Entry DOI: 10.7270/Q23B5Z1X
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM476960
PNG
(peptidomimetic coronavirus 3CLpro inhibitors 2i)
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)c1nc2ccccc2s1
Show InChI InChI=1S/C33H41N5O6S/c1-19(2)16-25(36-31(42)27(20(3)4)38-33(43)44-18-21-10-6-5-7-11-21)30(41)35-24(17-22-14-15-34-29(22)40)28(39)32-37-23-12-8-9-13-26(23)45-32/h5-13,19-20,22,24-25,27H,14-18H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)(H,38,43)/t22-,24-,25-,27-/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



A*STAR



Assay Description
The assays are from references cited in this article.

Bioorg Med Chem Lett 48: 128263 (2021)


Article DOI: 10.1016/j.bmcl.2021.128263
BindingDB Entry DOI: 10.7270/Q27084H6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM226145
PNG
(1-Benzyl-2-isobutyl-2-methyl-2,3-dihydro-1H-quinaz...)
Show SMILES CC(C)CC1(C)NC(=O)c2ccccc2N1Cc1ccccc1
Show InChI InChI=1S/C20H24N2O/c1-15(2)13-20(3)21-19(23)17-11-7-8-12-18(17)22(20)14-16-9-5-4-6-10-16/h4-12,15H,13-14H2,1-3H3,(H,21,23)
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n/an/a 1.70E+3n/an/an/an/a8.030



University of Sargodha



Assay Description
AChE and BChE inhibitory assay was carried out by following Ellman's methodology [Ellman et al., Biochem. Pharmacol., 7:88-95] using AChE (Electric e...

Bioorg Chem 72: 256-267 (2017)


BindingDB Entry DOI: 10.7270/Q23B5Z1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM82113
PNG
(1,3,5-Triazaspiro[5.5]undeca-1,3-diene-2,4-diamine...)
Show SMILES NC1=NC2(CCCCC2)N(OCc2ccccc2)C(N)=N1 |c:21,t:1|
Show InChI InChI=1S/C15H21N5O/c16-13-18-14(17)20(15(19-13)9-5-2-6-10-15)21-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H4,16,17,18,19)
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n/an/a 1.79E+3n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Vis...

Bioorg Med Chem Lett 21: 5428-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.125
BindingDB Entry DOI: 10.7270/Q2WW7J2T
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM226133
PNG
(1-Benzyl-2,2-diethyl-2,3-dihydro-1H-quinazolin-4-o...)
Show SMILES CCC1(CC)NC(=O)c2ccccc2N1Cc1ccccc1
Show InChI InChI=1S/C19H22N2O/c1-3-19(4-2)20-18(22)16-12-8-9-13-17(16)21(19)14-15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3,(H,20,22)
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n/an/a 1.80E+3n/an/an/an/a8.030



University of Sargodha



Assay Description
AChE and BChE inhibitory assay was carried out by following Ellman's methodology [Ellman et al., Biochem. Pharmacol., 7:88-95] using AChE (Electric e...

Bioorg Chem 72: 256-267 (2017)


BindingDB Entry DOI: 10.7270/Q23B5Z1X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM226139
PNG
(1-(4-Chloro-benzyl)-2-methyl-2-propyl-2,3-dihydro-...)
Show SMILES CCCC1(C)NC(=O)c2ccccc2N1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C19H21ClN2O/c1-3-12-19(2)21-18(23)16-6-4-5-7-17(16)22(19)13-14-8-10-15(20)11-9-14/h4-11H,3,12-13H2,1-2H3,(H,21,23)
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n/an/a 2.40E+3n/an/an/an/a8.030



University of Sargodha



Assay Description
AChE and BChE inhibitory assay was carried out by following Ellman's methodology [Ellman et al., Biochem. Pharmacol., 7:88-95] using AChE (Electric e...

Bioorg Chem 72: 256-267 (2017)


BindingDB Entry DOI: 10.7270/Q23B5Z1X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM226123
PNG
(1-(4-Chloro-benzyl)-2,2-dimethyl-2,3-dihydro-1H-qu...)
Show SMILES CC1(C)NC(=O)c2ccccc2N1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C17H17ClN2O/c1-17(2)19-16(21)14-5-3-4-6-15(14)20(17)11-12-7-9-13(18)10-8-12/h3-10H,11H2,1-2H3,(H,19,21)
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n/an/a 2.40E+3n/an/an/an/a8.030



University of Sargodha



Assay Description
AChE and BChE inhibitory assay was carried out by following Ellman's methodology [Ellman et al., Biochem. Pharmacol., 7:88-95] using AChE (Electric e...

Bioorg Chem 72: 256-267 (2017)


BindingDB Entry DOI: 10.7270/Q23B5Z1X
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))		BDBM226149
PNG
(1-Benzyl-2,2-diisobutyl-2,3-dihydro-1Hquinazolin-4...)
Show SMILES CC(C)CC1(CC(C)C)NC(=O)c2ccccc2N1Cc1ccccc1
Show InChI InChI=1S/C23H30N2O/c1-17(2)14-23(15-18(3)4)24-22(26)20-12-8-9-13-21(20)25(23)16-19-10-6-5-7-11-19/h5-13,17-18H,14-16H2,1-4H3,(H,24,26)
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n/an/a 2.48E+3n/an/an/an/a8.030



University of Sargodha



Assay Description
AChE and BChE inhibitory assay was carried out by following Ellman's methodology [Ellman et al., Biochem. Pharmacol., 7:88-95] using AChE (Electric e...

Bioorg Chem 72: 256-267 (2017)


BindingDB Entry DOI: 10.7270/Q23B5Z1X
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM476985
PNG
(MG-115)
Show SMILES CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O
Show InChI InChI=1S/C25H39N3O5/c1-6-10-20(15-29)26-23(30)21(13-17(2)3)27-24(31)22(14-18(4)5)28-25(32)33-16-19-11-8-7-9-12-19/h7-9,11-12,15,17-18,20-22H,6,10,13-14,16H2,1-5H3,(H,26,30)(H,27,31)(H,28,32)/t20-,21-,22-/m0/s1
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n/an/a 3.14E+3n/an/an/an/an/an/a



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Assay Description
The assays are from references cited in this article.

Bioorg Med Chem Lett 48: 128263 (2021)


Article DOI: 10.1016/j.bmcl.2021.128263
BindingDB Entry DOI: 10.7270/Q27084H6
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))		BDBM226145
PNG
(1-Benzyl-2-isobutyl-2-methyl-2,3-dihydro-1H-quinaz...)
Show SMILES CC(C)CC1(C)NC(=O)c2ccccc2N1Cc1ccccc1
Show InChI InChI=1S/C20H24N2O/c1-15(2)13-20(3)21-19(23)17-11-7-8-12-18(17)22(20)14-16-9-5-4-6-10-16/h4-12,15H,13-14H2,1-3H3,(H,21,23)
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n/an/a 3.57E+3n/an/an/an/a8.030



University of Sargodha



Assay Description
AChE and BChE inhibitory assay was carried out by following Ellman's methodology [Ellman et al., Biochem. Pharmacol., 7:88-95] using AChE (Electric e...

Bioorg Chem 72: 256-267 (2017)


BindingDB Entry DOI: 10.7270/Q23B5Z1X
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))		BDBM226141
PNG
(1-Benzyl-2-(4-chloro-phenyl)-2-methyl-2,3-dihydro-...)
Show SMILES CC1(NC(=O)c2ccccc2N1Cc1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H19ClN2O/c1-22(17-11-13-18(23)14-12-17)24-21(26)19-9-5-6-10-20(19)25(22)15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,24,26)
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n/an/a 3.76E+3n/an/an/an/a8.030



University of Sargodha



Assay Description
AChE and BChE inhibitory assay was carried out by following Ellman's methodology [Ellman et al., Biochem. Pharmacol., 7:88-95] using AChE (Electric e...

Bioorg Chem 72: 256-267 (2017)


BindingDB Entry DOI: 10.7270/Q23B5Z1X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM226134
PNG
(1-(2-Chloro-benzyl)-2,2-diethyl-2,3-dihydro-1Hquin...)
Show SMILES CCC1(CC)NC(=O)c2ccccc2N1Cc1ccccc1Cl
Show InChI InChI=1S/C19H21ClN2O/c1-3-19(4-2)21-18(23)15-10-6-8-12-17(15)22(19)13-14-9-5-7-11-16(14)20/h5-12H,3-4,13H2,1-2H3,(H,21,23)
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n/an/a 3.80E+3n/an/an/an/a8.030



University of Sargodha



Assay Description
AChE and BChE inhibitory assay was carried out by following Ellman's methodology [Ellman et al., Biochem. Pharmacol., 7:88-95] using AChE (Electric e...

Bioorg Chem 72: 256-267 (2017)


BindingDB Entry DOI: 10.7270/Q23B5Z1X
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50069985
PNG
((S)-4-methyl-2-(3-phenyl-propionylamino)-pentanoic...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C26H41N3O5/c1-17(2)12-21(15-30)27-24(31)22(13-18(3)4)28-25(32)23(14-19(5)6)29-26(33)34-16-20-10-8-7-9-11-20/h7-11,15,17-19,21-23H,12-14,16H2,1-6H3,(H,27,31)(H,28,32)(H,29,33)/t21-,22-,23-/m0/s1
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n/an/a 3.90E+3n/an/an/an/an/an/a



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Assay Description
The assays are from references cited in this article.

Bioorg Med Chem Lett 48: 128263 (2021)


Article DOI: 10.1016/j.bmcl.2021.128263
BindingDB Entry DOI: 10.7270/Q27084H6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12|
Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
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n/an/a 4.00E+3n/an/an/an/a8.030



University of Sargodha



Assay Description
AChE and BChE inhibitory assay was carried out by following Ellman's methodology [Ellman et al., Biochem. Pharmacol., 7:88-95] using AChE (Electric e...

Bioorg Chem 72: 256-267 (2017)


BindingDB Entry DOI: 10.7270/Q23B5Z1X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM226135
PNG
(1-(4-Chloro-benzyl)-2,2-diethyl-2,3-dihydro-1Hquin...)
Show SMILES CCC1(CC)NC(=O)c2ccccc2N1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C19H21ClN2O/c1-3-19(4-2)21-18(23)16-7-5-6-8-17(16)22(19)13-14-9-11-15(20)12-10-14/h5-12H,3-4,13H2,1-2H3,(H,21,23)
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n/an/a 4.10E+3n/an/an/an/a8.030



University of Sargodha



Assay Description
AChE and BChE inhibitory assay was carried out by following Ellman's methodology [Ellman et al., Biochem. Pharmacol., 7:88-95] using AChE (Electric e...

Bioorg Chem 72: 256-267 (2017)


BindingDB Entry DOI: 10.7270/Q23B5Z1X
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM12311
PNG
((1R,5S)-N-[3-Amino-1-(cyclobutylmethyl)-2,3-dioxop...)
Show SMILES CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1
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Assay Description
The assays are from references cited in this article.

Bioorg Med Chem Lett 48: 128263 (2021)


Article DOI: 10.1016/j.bmcl.2021.128263
BindingDB Entry DOI: 10.7270/Q27084H6
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))		BDBM226143
PNG
(1-(4-Chloro-benzyl)-2-(4-chloro-phenyl)-2-methyl-2...)
Show SMILES CC1(NC(=O)c2ccccc2N1Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H18Cl2N2O/c1-22(16-8-12-18(24)13-9-16)25-21(27)19-4-2-3-5-20(19)26(22)14-15-6-10-17(23)11-7-15/h2-13H,14H2,1H3,(H,25,27)
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n/an/a 4.48E+3n/an/an/an/a8.030



University of Sargodha



Assay Description
AChE and BChE inhibitory assay was carried out by following Ellman's methodology [Ellman et al., Biochem. Pharmacol., 7:88-95] using AChE (Electric e...

Bioorg Chem 72: 256-267 (2017)


BindingDB Entry DOI: 10.7270/Q23B5Z1X
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))		BDBM226133
PNG
(1-Benzyl-2,2-diethyl-2,3-dihydro-1H-quinazolin-4-o...)
Show SMILES CCC1(CC)NC(=O)c2ccccc2N1Cc1ccccc1
Show InChI InChI=1S/C19H22N2O/c1-3-19(4-2)20-18(22)16-12-8-9-13-17(16)21(19)14-15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3,(H,20,22)
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n/an/a 4.50E+3n/an/an/an/a8.030



University of Sargodha



Assay Description
AChE and BChE inhibitory assay was carried out by following Ellman's methodology [Ellman et al., Biochem. Pharmacol., 7:88-95] using AChE (Electric e...

Bioorg Chem 72: 256-267 (2017)


BindingDB Entry DOI: 10.7270/Q23B5Z1X
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))		BDBM226139
PNG
(1-(4-Chloro-benzyl)-2-methyl-2-propyl-2,3-dihydro-...)
Show SMILES CCCC1(C)NC(=O)c2ccccc2N1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C19H21ClN2O/c1-3-12-19(2)21-18(23)16-6-4-5-7-17(16)22(19)13-14-8-10-15(20)11-9-14/h4-11H,3,12-13H2,1-2H3,(H,21,23)
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n/an/a 4.60E+3n/an/an/an/a8.030



University of Sargodha



Assay Description
AChE and BChE inhibitory assay was carried out by following Ellman's methodology [Ellman et al., Biochem. Pharmacol., 7:88-95] using AChE (Electric e...

Bioorg Chem 72: 256-267 (2017)


BindingDB Entry DOI: 10.7270/Q23B5Z1X
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50084655
PNG
(CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
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n/an/a 4.81E+3n/an/an/an/an/an/a



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Assay Description
The assays are from references cited in this article.

Bioorg Med Chem Lett 48: 128263 (2021)


Article DOI: 10.1016/j.bmcl.2021.128263
BindingDB Entry DOI: 10.7270/Q27084H6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM226137
PNG
(1-Benzyl-2-methyl-2-propyl-2,3-dihydro-1H-quinazol...)
Show SMILES CCCC1(C)NC(=O)c2ccccc2N1Cc1ccccc1
Show InChI InChI=1S/C19H22N2O/c1-3-13-19(2)20-18(22)16-11-7-8-12-17(16)21(19)14-15-9-5-4-6-10-15/h4-12H,3,13-14H2,1-2H3,(H,20,22)
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n/an/a 5.30E+3n/an/an/an/a8.030



University of Sargodha



Assay Description
AChE and BChE inhibitory assay was carried out by following Ellman's methodology [Ellman et al., Biochem. Pharmacol., 7:88-95] using AChE (Electric e...

Bioorg Chem 72: 256-267 (2017)


BindingDB Entry DOI: 10.7270/Q23B5Z1X
More data for this
Ligand-Target Pair
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