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Compile Data Set for Download or QSAR

Found 4937 hits with Last Name = 'oliva' and Initial = 'g'   
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
Cruzipain


(Trypanosoma cruzi)		BDBM50007630
PNG
(CHEMBL3233095)
Show SMILES Brc1c(OCC(=O)NCCc2nc3ccccc3[nH]2)ccc2ccccc12
Show InChI InChI=1S/C21H18BrN3O2/c22-21-15-6-2-1-5-14(15)9-10-18(21)27-13-20(26)23-12-11-19-24-16-7-3-4-8-17(16)25-19/h1-10H,11-13H2,(H,23,26)(H,24,25)
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 82n/an/an/an/an/an/an/an/a



Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Competitive inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 using Z-FR-AMC as substrate by Lineweaver-Burk plot analys...

J Med Chem 57: 2380-92 (2014)


Article DOI: 10.1021/jm401709b
BindingDB Entry DOI: 10.7270/Q2GT5PPC
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal


(Trypanosoma cruzi)		BDBM50292429
PNG
(2-Hydroxy-6-pentadecyl-benzoic acid | 2-Pentadecyl...)
Show SMILES OC(=O)c1c(O)cccc1CCCCCCC\C=C/C\C=C/CC=C
Show InChI InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h2,4-5,7-8,15,17-18,23H,1,3,6,9-14,16H2,(H,24,25)/b5-4-,8-7-
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 2.00E+3n/an/an/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escherichia coli assessed as dissociation constant for bina...

Bioorg Med Chem 16: 8889-95 (2008)


Article DOI: 10.1016/j.bmc.2008.08.057
BindingDB Entry DOI: 10.7270/Q2474B6M
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal


(Trypanosoma cruzi)		BDBM50292429
PNG
(2-Hydroxy-6-pentadecyl-benzoic acid | 2-Pentadecyl...)
Show SMILES OC(=O)c1c(O)cccc1CCCCCCC\C=C/C\C=C/CC=C
Show InChI InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h2,4-5,7-8,15,17-18,23H,1,3,6,9-14,16H2,(H,24,25)/b5-4-,8-7-
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 4.00E+3n/an/an/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escherichia coli assessed as dissociation constant for bina...

Bioorg Med Chem 16: 8889-95 (2008)


Article DOI: 10.1016/j.bmc.2008.08.057
BindingDB Entry DOI: 10.7270/Q2474B6M
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal


(Trypanosoma cruzi)		BDBM50292429
PNG
(2-Hydroxy-6-pentadecyl-benzoic acid | 2-Pentadecyl...)
Show SMILES OC(=O)c1c(O)cccc1CCCCCCC\C=C/C\C=C/CC=C
Show InChI InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h2,4-5,7-8,15,17-18,23H,1,3,6,9-14,16H2,(H,24,25)/b5-4-,8-7-
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 4.00E+3n/an/an/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escherichia coli assessed as dissociation constant for tern...

Bioorg Med Chem 16: 8889-95 (2008)


Article DOI: 10.1016/j.bmc.2008.08.057
BindingDB Entry DOI: 10.7270/Q2474B6M
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal


(Trypanosoma cruzi)		BDBM50345793
PNG
(2-dodecyl-6-hydroxybenzoic acid | 6-dodecylsalicyl...)
Show SMILES CCCCCCCCCCCCc1cccc(O)c1C(O)=O
Show InChI InChI=1S/C19H30O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-17(20)18(16)19(21)22/h12,14-15,20H,2-11,13H2,1H3,(H,21,22)
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 4.00E+3n/an/an/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escherichia coli assessed as dissociation constant for bina...

Bioorg Med Chem 16: 8889-95 (2008)


Article DOI: 10.1016/j.bmc.2008.08.057
BindingDB Entry DOI: 10.7270/Q2474B6M
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal


(Trypanosoma cruzi)		BDBM50345793
PNG
(2-dodecyl-6-hydroxybenzoic acid | 6-dodecylsalicyl...)
Show SMILES CCCCCCCCCCCCc1cccc(O)c1C(O)=O
Show InChI InChI=1S/C19H30O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-17(20)18(16)19(21)22/h12,14-15,20H,2-11,13H2,1H3,(H,21,22)
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 5.00E+3n/an/an/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escherichia coli assessed as dissociation constant for bina...

Bioorg Med Chem 16: 8889-95 (2008)


Article DOI: 10.1016/j.bmc.2008.08.057
BindingDB Entry DOI: 10.7270/Q2474B6M
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal


(Trypanosoma cruzi)		BDBM50292429
PNG
(2-Hydroxy-6-pentadecyl-benzoic acid | 2-Pentadecyl...)
Show SMILES OC(=O)c1c(O)cccc1CCCCCCC\C=C/C\C=C/CC=C
Show InChI InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h2,4-5,7-8,15,17-18,23H,1,3,6,9-14,16H2,(H,24,25)/b5-4-,8-7-
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 6.00E+3n/an/an/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escherichia coli assessed as dissociation constant for tern...

Bioorg Med Chem 16: 8889-95 (2008)


Article DOI: 10.1016/j.bmc.2008.08.057
BindingDB Entry DOI: 10.7270/Q2474B6M
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal


(Trypanosoma cruzi)		BDBM50345793
PNG
(2-dodecyl-6-hydroxybenzoic acid | 6-dodecylsalicyl...)
Show SMILES CCCCCCCCCCCCc1cccc(O)c1C(O)=O
Show InChI InChI=1S/C19H30O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-17(20)18(16)19(21)22/h12,14-15,20H,2-11,13H2,1H3,(H,21,22)
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 3.80E+4n/an/an/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escherichia coli assessed as dissociation constant for tern...

Bioorg Med Chem 16: 8889-95 (2008)


Article DOI: 10.1016/j.bmc.2008.08.057
BindingDB Entry DOI: 10.7270/Q2474B6M
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal


(Trypanosoma cruzi)		BDBM50345793
PNG
(2-dodecyl-6-hydroxybenzoic acid | 6-dodecylsalicyl...)
Show SMILES CCCCCCCCCCCCc1cccc(O)c1C(O)=O
Show InChI InChI=1S/C19H30O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-17(20)18(16)19(21)22/h12,14-15,20H,2-11,13H2,1H3,(H,21,22)
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 4.30E+4n/an/an/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escherichia coli assessed as dissociation constant for tern...

Bioorg Med Chem 16: 8889-95 (2008)


Article DOI: 10.1016/j.bmc.2008.08.057
BindingDB Entry DOI: 10.7270/Q2474B6M
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		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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n/an/a 0.650n/an/an/an/an/an/a


TBA



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


(2019-nCoV)		BDBM50097721
PNG
(CHEMBL1879790 | EN300-11843)
Show SMILES CN1CCN(CC1)c1ccccc1N
Show InChI InChI=1S/C29H38FN5O3S/c1-4-6-7-8-9-10-15-33(3)26(36)20-35-19-24(16-23-17-31-28(38)34(5-2)18-23)27(37)32-29(35)39-21-22-11-13-25(30)14-12-22/h11-14,17-19H,4-10,15-16,20-21H2,1-3H3
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n/an/a 2n/an/an/an/an/an/a


TBA



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


(2019-nCoV)		BDBM496902
PNG
(CVD-0018409 | PF-07321332 | US11351149, Example 13...)
Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C2(C)C
Show InChI InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1
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n/an/a 3n/an/an/an/an/an/a


TBA



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


(2019-nCoV)		BDBM496478
PNG
(LOR-NOR-30067bb9-11)
Show SMILES Brc1cccc2C(=O)C(=O)N(Cc3cccc(c3)C#N)c12
Show InChI InChI=1S/C16H9BrN2O2/c17-13-6-2-5-12-14(13)19(16(21)15(12)20)9-11-4-1-3-10(7-11)8-18/h1-7H,9H2
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n/an/a 17n/an/an/an/an/an/a



Israel Institution of Biological Research



Assay Description
The assay was performed according to the published procedure. Briefly, compounds were seeded into assay-ready plates (Greiner 384PP, cat# 781280) usi...

bioRxiv 2021: (2021)


BindingDB Entry DOI: 10.7270/Q2MS3WV7
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM627791
PNG
(CVD-0019230)
Show SMILES CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O
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n/an/a 20n/an/an/an/an/an/a


TBA



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


(2019-nCoV)		BDBM495599
PNG
(CVD-0016335 | STE-KUL-d79e3d6a-3)
Show SMILES CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)CCCC#C)C(C)(C)C)C(=O)NN(CCC(N)=O)C(=O)CCl
Show InChI InChI=1S/C23H38ClN5O5/c1-7-8-9-10-18(31)27-20(23(4,5)6)22(34)26-16(13-15(2)3)21(33)28-29(19(32)14-24)12-11-17(25)30/h1,15-16,20H,8-14H2,2-6H3,(H2,25,30)(H,26,34)(H,27,31)(H,28,33)/t16-,20-/m1/s1
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n/an/a 21n/an/an/an/an/an/a


TBA



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


(2019-nCoV)		BDBM495599
PNG
(CVD-0016335 | STE-KUL-d79e3d6a-3)
Show SMILES CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)CCCC#C)C(C)(C)C)C(=O)NN(CCC(N)=O)C(=O)CCl
Show InChI InChI=1S/C23H38ClN5O5/c1-7-8-9-10-18(31)27-20(23(4,5)6)22(34)26-16(13-15(2)3)21(33)28-29(19(32)14-24)12-11-17(25)30/h1,15-16,20H,8-14H2,2-6H3,(H2,25,30)(H,26,34)(H,27,31)(H,28,33)/t16-,20-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Israel Institution of Biological Research



Assay Description
Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...

bioRxiv 2021: (2021)


BindingDB Entry DOI: 10.7270/Q2MS3WV7
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))		BDBM50078454
PNG
(2-Amino-7-pyridin-2-ylmethyl-3,5-dihydro-pyrrolo[3...)
Show SMILES Nc1nc2c(Cc3ccccn3)c[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C12H11N5O/c13-12-16-9-7(5-8-3-1-2-4-14-8)6-15-10(9)11(18)17-12/h1-4,6,15H,5H2,(H3,13,16,17,18)
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n/an/a 23n/an/an/an/an/an/a



Universidade Federal da Bahia

Curated by ChEMBL


Assay Description
Inhibition of human purine nucleoside phosphorylase

Bioorg Med Chem 18: 1421-7 (2010)


Article DOI: 10.1016/j.bmc.2010.01.022
BindingDB Entry DOI: 10.7270/Q2571C49
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM496258
PNG
(CVD-0013146 | JOH-MSK-46727e7b-1)
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)/t15?,16-,17-,20?/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Israel Institution of Biological Research



Assay Description
The assay was performed according to the published procedure. Briefly, compounds were seeded into assay-ready plates (Greiner 384PP, cat# 781280) usi...

bioRxiv 2021: (2021)


BindingDB Entry DOI: 10.7270/Q2MS3WV7
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM627915
PNG
(CVD-0019273)
Show SMILES CC1(CS(=O)(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2)CS(=O)(=O)C1
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n/an/a 27n/an/an/an/an/an/a


TBA



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


(2019-nCoV)		BDBM625991
PNG
(EN300-11760)
Show SMILES CCN1CCN(CC1)c1ccc(N)cc1
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n/an/a 28n/an/an/an/an/an/a


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


(2019-nCoV)		BDBM496258
PNG
(CVD-0013146 | JOH-MSK-46727e7b-1)
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)/t15?,16-,17-,20?/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Israel Institution of Biological Research



Assay Description
Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...

bioRxiv 2021: (2021)


BindingDB Entry DOI: 10.7270/Q2MS3WV7
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM626053
PNG
(EN300-17406)
Show SMILES CC(=O)Nc1ccc(N)cc1
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More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM495290
PNG
(CVD-0018692 | MAT-POS-e194df51-1)
Show SMILES Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CC1)C#N
Show InChI InChI=1S/C24H21ClN4O3S/c25-18-6-5-17-12-29(33(31,32)15-24(14-26)7-8-24)13-21(20(17)9-18)23(30)28-22-11-27-10-16-3-1-2-4-19(16)22/h1-6,9-11,21H,7-8,12-13,15H2,(H,28,30)/t21-/m1/s1
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Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM495290
PNG
(CVD-0018692 | MAT-POS-e194df51-1)
Show SMILES Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CC1)C#N
Show InChI InChI=1S/C24H21ClN4O3S/c25-18-6-5-17-12-29(33(31,32)15-24(14-26)7-8-24)13-21(20(17)9-18)23(30)28-22-11-27-10-16-3-1-2-4-19(16)22/h1-6,9-11,21H,7-8,12-13,15H2,(H,28,30)/t21-/m1/s1
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n/an/a 37n/an/an/an/an/an/a



Israel Institution of Biological Research



Assay Description
Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...

bioRxiv 2021: (2021)


BindingDB Entry DOI: 10.7270/Q2MS3WV7
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM625991
PNG
(EN300-11760)
Show SMILES CCN1CCN(CC1)c1ccc(N)cc1
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Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM627860
PNG
(CVD-0018385 | EDJ-MED-be9e6f63-3)
Show SMILES CS(=O)(=O)Nc1ccc2c(NC(=O)C3CN(Cc4ccc(Cl)cc34)S(=O)(=O)CC3(CC3)C#N)cncc2c1
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More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM627860
PNG
(CVD-0018385 | EDJ-MED-be9e6f63-3)
Show SMILES CS(=O)(=O)Nc1ccc2c(NC(=O)C3CN(Cc4ccc(Cl)cc34)S(=O)(=O)CC3(CC3)C#N)cncc2c1
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More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM495803
PNG
(CVD-0015332 | MAT-POS-e69ad64a-2)
Show SMILES Clc1ccc2OCC(C(=O)N(C(=O)C=C)c3cncc4ccccc34)c2c1
Show InChI InChI=1S/C21H15ClN2O3/c1-2-20(25)24(18-11-23-10-13-5-3-4-6-15(13)18)21(26)17-12-27-19-8-7-14(22)9-16(17)19/h2-11,17H,1,12H2
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n/an/a 41n/an/an/an/an/an/a



Israel Institution of Biological Research



Assay Description
Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...

bioRxiv 2021: (2021)


BindingDB Entry DOI: 10.7270/Q2MS3WV7
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM495803
PNG
(CVD-0015332 | MAT-POS-e69ad64a-2)
Show SMILES Clc1ccc2OCC(C(=O)N(C(=O)C=C)c3cncc4ccccc34)c2c1
Show InChI InChI=1S/C21H15ClN2O3/c1-2-20(25)24(18-11-23-10-13-5-3-4-6-15(13)18)21(26)17-12-27-19-8-7-14(22)9-16(17)19/h2-11,17H,1,12H2
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Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM495598
PNG
(CVD-0016334 | STE-KUL-d79e3d6a-2)
Show SMILES COC(=O)\C=C\C(=O)N(CCC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCC#C)C(C)(C)C
Show InChI InChI=1S/C26H41N5O7/c1-8-9-10-11-20(33)29-23(26(4,5)6)25(37)28-18(16-17(2)3)24(36)30-31(15-14-19(27)32)21(34)12-13-22(35)38-7/h1,12-13,17-18,23H,9-11,14-16H2,2-7H3,(H2,27,32)(H,28,37)(H,29,33)(H,30,36)/b13-12+/t18-,23-/m1/s1
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n/an/a 44n/an/an/an/an/an/a



Israel Institution of Biological Research



Assay Description
Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...

bioRxiv 2021: (2021)


BindingDB Entry DOI: 10.7270/Q2MS3WV7
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM495598
PNG
(CVD-0016334 | STE-KUL-d79e3d6a-2)
Show SMILES COC(=O)\C=C\C(=O)N(CCC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCC#C)C(C)(C)C
Show InChI InChI=1S/C26H41N5O7/c1-8-9-10-11-20(33)29-23(26(4,5)6)25(37)28-18(16-17(2)3)24(36)30-31(15-14-19(27)32)21(34)12-13-22(35)38-7/h1,12-13,17-18,23H,9-11,14-16H2,2-7H3,(H2,27,32)(H,28,37)(H,29,33)(H,30,36)/b13-12+/t18-,23-/m1/s1
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More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM627972
PNG
(CVD-0019478)
Show SMILES CNC(=O)CN1CC(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O
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More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM626189
PNG
(EN300-60157)
Show SMILES NCc1cccc(Br)c1
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More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM495783
PNG
(MAT-POS-f9802937-8)
Show SMILES Clc1cc2NCC[C@@H](C(=O)Nc3cncc4ccccc34)c2cc1Cl
Show InChI InChI=1S/C19H15Cl2N3O/c20-15-7-14-13(5-6-23-17(14)8-16(15)21)19(25)24-18-10-22-9-11-3-1-2-4-12(11)18/h1-4,7-10,13,23H,5-6H2,(H,24,25)/t13-/m1/s1
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n/an/a 47n/an/an/an/an/an/a



Israel Institution of Biological Research



Assay Description
Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...

bioRxiv 2021: (2021)


BindingDB Entry DOI: 10.7270/Q2MS3WV7
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM495783
PNG
(MAT-POS-f9802937-8)
Show SMILES Clc1cc2NCC[C@@H](C(=O)Nc3cncc4ccccc34)c2cc1Cl
Show InChI InChI=1S/C19H15Cl2N3O/c20-15-7-14-13(5-6-23-17(14)8-16(15)21)19(25)24-18-10-22-9-11-3-1-2-4-12(11)18/h1-4,7-10,13,23H,5-6H2,(H,24,25)/t13-/m1/s1
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More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM495783
PNG
(MAT-POS-f9802937-8)
Show SMILES Clc1cc2NCC[C@@H](C(=O)Nc3cncc4ccccc34)c2cc1Cl
Show InChI InChI=1S/C19H15Cl2N3O/c20-15-7-14-13(5-6-23-17(14)8-16(15)21)19(25)24-18-10-22-9-11-3-1-2-4-12(11)18/h1-4,7-10,13,23H,5-6H2,(H,24,25)/t13-/m1/s1
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More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM429304
PNG
(CVD-0006354 | acs.jmedchem.1c00409_ST.426 | indole...)
Show SMILES Clc1cncc(OC(=O)c2cccc3[nH]ccc23)c1
Show InChI InChI=1S/C14H9ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-8,17H
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Israel Institution of Biological Research



Assay Description
Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...

bioRxiv 2021: (2021)


BindingDB Entry DOI: 10.7270/Q2MS3WV7
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))		BDBM50042804
PNG
(2-Amino-7-(3-chloro-benzyl)-3,5-dihydro-pyrrolo[3,...)
Show SMILES Nc1nc2c(Cc3cccc(Cl)c3)c[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C13H11ClN4O/c14-9-3-1-2-7(5-9)4-8-6-16-11-10(8)17-13(15)18-12(11)19/h1-3,5-6,16H,4H2,(H3,15,17,18,19)
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PubMed
n/an/a 50n/an/an/an/an/an/a



Universidade Federal da Bahia

Curated by ChEMBL


Assay Description
Inhibition of human purine nucleoside phosphorylase

Bioorg Med Chem 18: 1421-7 (2010)


Article DOI: 10.1016/j.bmc.2010.01.022
BindingDB Entry DOI: 10.7270/Q2571C49
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM628026
PNG
(CVD-0019470)
Show SMILES CCS(=O)(=O)Nc1ccc2c(NC(=O)C3CN(Cc4ccc(Cl)cc34)S(=O)(=O)CC3(CC3)C#N)cncc2c1
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More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM626102
PNG
(EN300-213378)
Show SMILES NC12CC3CC(C1)CC(O)(C3)C2 |TLB:4:3:11:5.6.7,4:5:11:2.3.10,THB:7:5:2:11.8.10,7:8:2:4.5.6|
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More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM626053
PNG
(EN300-17406)
Show SMILES CC(=O)Nc1ccc(N)cc1
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More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM429304
PNG
(CVD-0006354 | acs.jmedchem.1c00409_ST.426 | indole...)
Show SMILES Clc1cncc(OC(=O)c2cccc3[nH]ccc23)c1
Show InChI InChI=1S/C14H9ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-8,17H
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More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM628149
PNG
(CVD-0020128)
Show SMILES CNC(=O)C1(CC1)N1C[C@@]2(CCN(C2=O)c2cncc3ccccc23)c2cc(Cl)ccc2C1=O
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More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM628210
PNG
(ALP-POS-c59291d4-5)
Show SMILES O=Cc1cccc2[nH]ccc12
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More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM628051
PNG
(CVD-0019468)
Show SMILES CS(=O)(=O)Nc1ccc2c(NC(=O)[C@@H]3CN(Cc4ccc(Cl)cc34)S(=O)(=O)CC3(CC3)C#N)cncc2c1
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More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM628060
PNG
(CVD-0019472)
Show SMILES Clc1ccc2CN(CC(C(=O)Nc3cncc4cc(NS(=O)(=O)C5CC5)ccc34)c2c1)S(=O)(=O)CC1(CC1)C#N
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More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM628063
PNG
(CVD-0019426)
Show SMILES CNC(=O)CN1C(C)C(C(=O)Nc2cncc3cc(ccc23)S(C)(=O)=O)c2cc(Cl)ccc2C1=O
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More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM628066
PNG
(CVD-0019645)
Show SMILES Clc1ccc2CN(C[C@]3(CC(=O)N(C3=O)c3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CC1)C#N
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Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM628069
PNG
(CVD-0019750)
Show SMILES Clc1ccc2CN(C[C@]3(CCN(C3=O)c3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CC1)C#N
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More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM495361
PNG
(EDJ-MED-1981ceba-4)
Show SMILES Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)N1CC(C1)C#N
Show InChI InChI=1S/C23H20ClN5O3S/c24-18-6-5-17-13-29(33(31,32)28-11-15(8-25)12-28)14-21(20(17)7-18)23(30)27-22-10-26-9-16-3-1-2-4-19(16)22/h1-7,9-10,15,21H,11-14H2,(H,27,30)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
n/an/a 51n/an/an/an/an/an/a



Israel Institution of Biological Research



Assay Description
Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...

bioRxiv 2021: (2021)


BindingDB Entry DOI: 10.7270/Q2MS3WV7
More data for this
Ligand-Target Pair
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