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Compile Data Set for Download or QSAR

Found 43 hits Enz. Inhib. hit(s) with all data for entry = 9114   
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


(2019-nCoV)		BDBM228619
PNG
(US9345789, Z-DEVD-FMK)
Show SMILES COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)OC)C(=O)CF
Show InChI InChI=1S/C30H41FN4O12/c1-17(2)26(29(42)33-20(22(36)15-31)13-24(38)45-4)35-27(40)19(11-12-23(37)44-3)32-28(41)21(14-25(39)46-5)34-30(43)47-16-18-9-7-6-8-10-18/h6-10,17,19-21,26H,11-16H2,1-5H3,(H,32,41)(H,33,42)(H,34,43)(H,35,40)/t19-,20-,21-,26-/m0/s1
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Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM228619
PNG
(US9345789, Z-DEVD-FMK)
Show SMILES COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)OC)C(=O)CF
Show InChI InChI=1S/C30H41FN4O12/c1-17(2)26(29(42)33-20(22(36)15-31)13-24(38)45-4)35-27(40)19(11-12-23(37)44-3)32-28(41)21(14-25(39)46-5)34-30(43)47-16-18-9-7-6-8-10-18/h6-10,17,19-21,26H,11-16H2,1-5H3,(H,32,41)(H,33,42)(H,34,43)(H,35,40)/t19-,20-,21-,26-/m0/s1
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Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM46060
PNG
(2-(2,5-dimethylphenyl)-6-fluoranyl-1,2-benzothiazo...)
Show SMILES Cc1ccc(C)c(c1)-n1sc2cc(F)ccc2c1=O
Show InChI InChI=1S/C15H12FNOS/c1-9-3-4-10(2)13(7-9)17-15(18)12-6-5-11(16)8-14(12)19-17/h3-8H,1-2H3
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Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50009001
PNG
(5,6,7-Trihydroxyflavone | 5,6,7-trihydroxy-2-pheny...)
Show SMILES Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
Show InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
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Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM46060
PNG
(2-(2,5-dimethylphenyl)-6-fluoranyl-1,2-benzothiazo...)
Show SMILES Cc1ccc(C)c(c1)-n1sc2cc(F)ccc2c1=O
Show InChI InChI=1S/C15H12FNOS/c1-9-3-4-10(2)13(7-9)17-15(18)12-6-5-11(16)8-14(12)19-17/h3-8H,1-2H3
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Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM34233
PNG
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
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Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM442806
PNG
(Bonaphthone)
Show SMILES Brc1ccc2C(=O)C(=O)C=Cc2c1 |c:9|
Show InChI InChI=1S/C10H5BrO2/c11-7-2-3-8-6(5-7)1-4-9(12)10(8)13/h1-5H
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Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50166940
PNG
(NP-031112 | NP-12 | Tideglusib | US20230414581, Co...)
Show SMILES O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C19H14N2O2S/c22-18-20(13-14-7-2-1-3-8-14)19(23)24-21(18)17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2
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Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM34233
PNG
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
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Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM442805
PNG
(Felbinac ethyl)
Show SMILES CCOC(=O)Cc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C16H16O2/c1-2-18-16(17)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3
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Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM442806
PNG
(Bonaphthone)
Show SMILES Brc1ccc2C(=O)C(=O)C=Cc2c1 |c:9|
Show InChI InChI=1S/C10H5BrO2/c11-7-2-3-8-6(5-7)1-4-9(12)10(8)13/h1-5H
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Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50418081
PNG
(OLTIPRAZ)
Show SMILES Cc1c(ssc1=S)-c1cnccn1
Show InChI InChI=1S/C8H6N2S3/c1-5-7(12-13-8(5)11)6-4-9-2-3-10-6/h2-4H,1H3
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Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM7781
PNG
(4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione ...)
Show SMILES Cn1sc(=O)n(Cc2ccccc2)c1=O
Show InChI InChI=1S/C10H10N2O2S/c1-11-9(13)12(10(14)15-11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
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Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM49122
PNG
(2-amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propi...)
Show SMILES NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
Show InChI InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)
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Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM7781
PNG
(4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione ...)
Show SMILES Cn1sc(=O)n(Cc2ccccc2)c1=O
Show InChI InChI=1S/C10H10N2O2S/c1-11-9(13)12(10(14)15-11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
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Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM64748
PNG
(7-[(4-methyl-1-piperazinyl)-[4-(trifluoromethyl)ph...)
Show SMILES CN1CCN(CC1)C(c1ccc(cc1)C(F)(F)F)c1ccc2cccnc2c1O
Show InChI InChI=1S/C22H22F3N3O/c1-27-11-13-28(14-12-27)20(16-4-7-17(8-5-16)22(23,24)25)18-9-6-15-3-2-10-26-19(15)21(18)29/h2-10,20,29H,11-14H2,1H3
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Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50431275
PNG
(CARMOFUR | Carm-ofur | Mifurol | med.21724, Compou...)
Show SMILES CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C11H16FN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18)
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Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM49122
PNG
(2-amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propi...)
Show SMILES NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
Show InChI InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)
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Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM442805
PNG
(Felbinac ethyl)
Show SMILES CCOC(=O)Cc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C16H16O2/c1-2-18-16(17)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3
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Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50418081
PNG
(OLTIPRAZ)
Show SMILES Cc1c(ssc1=S)-c1cnccn1
Show InChI InChI=1S/C8H6N2S3/c1-5-7(12-13-8(5)11)6-4-9-2-3-10-6/h2-4H,1H3
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n/an/a 210n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM15236
PNG
(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
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n/an/a 220n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50058655
PNG
(1,1',1'',1'''-[disulfanediylbis(carbonothioylnitri...)
Show SMILES CCN(CC)C(=S)SSC(=S)N(CC)CC
Show InChI InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3
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Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM15236
PNG
(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
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Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50431275
PNG
(CARMOFUR | Carm-ofur | Mifurol | med.21724, Compou...)
Show SMILES CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C11H16FN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18)
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Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM442822
PNG
(PR-619)
Show SMILES Nc1nc(N)c(SC#N)cc1SC#N
Show InChI InChI=1S/C7H5N5S2/c8-2-13-4-1-5(14-3-9)7(11)12-6(4)10/h1H,(H4,10,11,12)
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n/an/a 410n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50248122
PNG
(Bron-opol | Bronopol | CHEBI:31306)
Show SMILES OCC(Br)(CO)[N+]([O-])=O
Show InChI InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2
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n/an/a 420n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM92481
PNG
(Sennoside A, G)
Show SMILES OC[C@H]1O[C@@H](Oc2cccc3[C@@H]([C@@H]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C(O)=O)c4cc(cc(O)c4C(=O)c23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1
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Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM12590
PNG
((6-aminoacridin-3-yl)amine | MLS003876812 | Profla...)
Show SMILES Nc1ccc2cc3ccc(N)cc3nc2c1
Show InChI InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2
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n/an/a 830n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50010686
PNG
((6aR,12bS)-10,11-Dihydroxy-5,6,6a,7,8,12b-hexahydr...)
Show SMILES Oc1cc2CC[C@H]3NCc4ccccc4[C@@H]3c2cc1O
Show InChI InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17-/m1/s1
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n/an/a 1.05E+3n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM34194
PNG
(3-chloranyl-1-(3,4-dichlorophenyl)-4-(4-methylpipe...)
Show SMILES CN1CCN(CC1)C1=C(Cl)C(=O)N(C1=O)c1ccc(Cl)c(Cl)c1 |c:8|
Show InChI InChI=1S/C15H14Cl3N3O2/c1-19-4-6-20(7-5-19)13-12(18)14(22)21(15(13)23)9-2-3-10(16)11(17)8-9/h2-3,8H,4-7H2,1H3
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n/an/a 1.23E+3n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM64748
PNG
(7-[(4-methyl-1-piperazinyl)-[4-(trifluoromethyl)ph...)
Show SMILES CN1CCN(CC1)C(c1ccc(cc1)C(F)(F)F)c1ccc2cccnc2c1O
Show InChI InChI=1S/C22H22F3N3O/c1-27-11-13-28(14-12-27)20(16-4-7-17(8-5-16)22(23,24)25)18-9-6-15-3-2-10-26-19(15)21(18)29/h2-10,20,29H,11-14H2,1H3
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n/an/a 1.34E+3n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM34194
PNG
(3-chloranyl-1-(3,4-dichlorophenyl)-4-(4-methylpipe...)
Show SMILES CN1CCN(CC1)C1=C(Cl)C(=O)N(C1=O)c1ccc(Cl)c(Cl)c1 |c:8|
Show InChI InChI=1S/C15H14Cl3N3O2/c1-19-4-6-20(7-5-19)13-12(18)14(22)21(15(13)23)9-2-3-10(16)11(17)8-9/h2-3,8H,4-7H2,1H3
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n/an/a 1.56E+3n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM92481
PNG
(Sennoside A, G)
Show SMILES OC[C@H]1O[C@@H](Oc2cccc3[C@@H]([C@@H]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C(O)=O)c4cc(cc(O)c4C(=O)c23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1
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n/an/a 1.59E+3n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50004923
PNG
((+/-)-SKF-38393 | 1-Phenyl-2,3,4,5-tetrahydro-1H-b...)
Show SMILES Oc1cc2CCNCC(c3ccccc3)c2cc1O
Show InChI InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2
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n/an/a 2.63E+3n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM442801
PNG
(WAY-308264)
Show SMILES Cc1cc(C)cc(c1)N1C(=O)CC(Sc2nnc[nH]2)C1=O
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n/an/a 3.17E+3n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM442822
PNG
(PR-619)
Show SMILES Nc1nc(N)c(SC#N)cc1SC#N
Show InChI InChI=1S/C7H5N5S2/c8-2-13-4-1-5(14-3-9)7(11)12-6(4)10/h1H,(H4,10,11,12)
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n/an/a 4.41E+3n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
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 4.74E+3n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50654
PNG
(2-amino-9-(3,4-dihydroxy-5-methylol-tetrahydrofura...)
Show SMILES Nc1nc2n(cnc2c(=S)[nH]1)C1OC(CO)C(O)C1O
Show InChI InChI=1S/C10H13N5O4S/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20)
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n/an/a 6.31E+3n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
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 7.35E+3n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50282865
PNG
(2-Chloromethyl-1,1-dioxo-1,2-dihydro-1lambda*6*-be...)
Show SMILES ClCN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C8H6ClNO3S/c9-5-10-8(11)6-3-1-2-4-7(6)14(10,12)13/h1-4H,5H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50282865
PNG
(2-Chloromethyl-1,1-dioxo-1,2-dihydro-1lambda*6*-be...)
Show SMILES ClCN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C8H6ClNO3S/c9-5-10-8(11)6-3-1-2-4-7(6)14(10,12)13/h1-4H,5H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50058655
PNG
(1,1',1'',1'''-[disulfanediylbis(carbonothioylnitri...)
Show SMILES CCN(CC)C(=S)SSC(=S)N(CC)CC
Show InChI InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3
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n/an/a 2.68E+4n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
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/an/an/a 120n/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
anti-cytopathic effect in a Vero-E6 cell line.

bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair