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Compile Data Set for Download or QSAR

Found 752 hits with Last Name = 'tramontano' and Initial = 'e'   
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)		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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 3.10n/an/an/an/an/an/an/an/a


TBA



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


(2019-nCoV)		BDBM510049
PNG
('WO2021205298, Compound 49 | (3S)-3-({N-[(4-methox...)
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)COP(O)(O)=O |r|
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 174n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
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n/an/a 2.40n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of His-tagged HIV-1 integrase-mediated 3' processing and strand transfer reactions using 5'-ACAGGCCTAGCACGCGTCG-Biotin-3' annealed with 5'...

Bioorg Med Chem Lett 25: 3013-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.011
BindingDB Entry DOI: 10.7270/Q2NG4TN9
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r|
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Universit£ degli Studi Magna Grecia di Catanzaro

Curated by ChEMBL


Assay Description
Inhibition of RNA-dependent DNA polymerase activity of wild type Human immunodeficiency virus 1 reverse transcriptase

Eur J Med Chem 50: 216-29 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.056
BindingDB Entry DOI: 10.7270/Q2G163Q7
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
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n/an/a 7n/an/an/an/an/an/a



Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase strand transfer activity by gel-based assay

J Med Chem 58: 1915-28 (2015)


Article DOI: 10.1021/jm501799k
BindingDB Entry DOI: 10.7270/Q2QJ7JZG
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
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n/an/a 7n/an/an/an/an/an/a



"Sapienza" Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by el...

J Med Chem 56: 8588-98 (2013)


Article DOI: 10.1021/jm401040b
BindingDB Entry DOI: 10.7270/Q2BZ690C
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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n/an/a 10n/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)		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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n/an/a 10n/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)		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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n/an/a 10n/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
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r|
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase-associated RNA-dependent DNA polymerase activity after 30 mins

Eur J Med Chem 93: 452-60 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.032
BindingDB Entry DOI: 10.7270/Q2BG2QPZ
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50485887
PNG
(CHEMBL2180481)
Show SMILES Cc1nc2ccccc2c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O |r,wD:23.27,(20.45,-46.03,;19.11,-45.26,;17.78,-46.04,;16.44,-45.27,;15.1,-46.05,;13.77,-45.28,;13.77,-43.73,;15.1,-42.96,;16.44,-43.73,;17.76,-42.94,;17.75,-41.41,;19.09,-40.63,;19.08,-39.09,;20.41,-38.31,;17.74,-38.34,;17.74,-36.8,;16.4,-36.03,;15.06,-36.8,;15.06,-38.35,;16.41,-39.11,;16.42,-40.65,;15.09,-41.43,;19.11,-43.72,;20.44,-42.94,;20.43,-41.4,;21.77,-40.63,;21.76,-39.09,;23.1,-41.39,;23.09,-39.84,;21.78,-43.71,;23.11,-42.93,;21.78,-45.25,)|
Show InChI InChI=1S/C26H28FNO4/c1-14-16-10-8-12-31-23(16)19(27)13-18(14)22-17-9-6-7-11-20(17)28-15(2)21(22)24(25(29)30)32-26(3,4)5/h6-7,9,11,13,24H,8,10,12H2,1-5H3,(H,29,30)/t24-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant HIV-1 integrase catalytic core domain expressed in Escherichia coli assessed as inhibition of interaction with LEDFG/...

Bioorg Med Chem Lett 25: 3013-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.011
BindingDB Entry DOI: 10.7270/Q2NG4TN9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrase


(Human immunodeficiency virus 1)		BDBM50076169
PNG
(CHEMBL3415853)
Show SMILES OC(=O)C(\O)=C\C(=O)c1cc(cn1Cc1ccc(F)cc1)-c1ccccc1
Show InChI InChI=1S/C21H16FNO4/c22-17-8-6-14(7-9-17)12-23-13-16(15-4-2-1-3-5-15)10-18(23)19(24)11-20(25)21(26)27/h1-11,13,25H,12H2,(H,26,27)/b20-11-
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n/an/a 19n/an/an/an/an/an/a



Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase strand transfer activity by gel-based assay

J Med Chem 58: 1915-28 (2015)


Article DOI: 10.1021/jm501799k
BindingDB Entry DOI: 10.7270/Q2QJ7JZG
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
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n/an/a 19n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00535
BindingDB Entry DOI: 10.7270/Q2V98D1X
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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n/an/a 20n/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
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r|
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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n/an/a 20n/an/an/an/a8.137



University of Siena



Assay Description
RNA-dependent DNA polymerase (RDDP) activity was measured as described[J. Microbiol. 2015, 53:288-293] in Tris·HCl buffer (25 mL, 60 mm, pH 8.1) con...

Chembiochem 17: 683-8 (2016)


Article DOI: 10.1002/cbic.201500668
BindingDB Entry DOI: 10.7270/Q25H7F28
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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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n/an/a 20n/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
Integrase


(Human immunodeficiency virus 1)		BDBM50076179
PNG
(CHEMBL3415843)
Show SMILES OC(=O)C(\O)=C\C(=O)c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1
Show InChI InChI=1S/C21H16FNO4/c22-16-8-6-14(7-9-16)11-23-12-17(15-4-2-1-3-5-15)18(13-23)19(24)10-20(25)21(26)27/h1-10,12-13,25H,11H2,(H,26,27)/b20-10-
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n/an/a 22n/an/an/an/an/an/a



Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase strand transfer activity by gel-based assay

J Med Chem 58: 1915-28 (2015)


Article DOI: 10.1021/jm501799k
BindingDB Entry DOI: 10.7270/Q2QJ7JZG
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50076177
PNG
(CHEMBL3415845)
Show SMILES OC(=O)C(\O)=C\C(=O)c1ccn(Cc2ccc(F)cc2)c1
Show InChI InChI=1S/C15H12FNO4/c16-12-3-1-10(2-4-12)8-17-6-5-11(9-17)13(18)7-14(19)15(20)21/h1-7,9,19H,8H2,(H,20,21)/b14-7-
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n/an/a 24n/an/an/an/an/an/a



Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase strand transfer activity by gel-based assay

J Med Chem 58: 1915-28 (2015)


Article DOI: 10.1021/jm501799k
BindingDB Entry DOI: 10.7270/Q2QJ7JZG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r|
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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n/an/a 25n/an/an/an/a8.1n/a



University of Siena



Assay Description
The RNA-dependent DNA polymerase (RDDP) activity associated with HIV-1 RT was measured by use of the Invitrogen EnzCheck Reverse Transcriptase Assay ...

Chembiochem 18: 374-377 (2017)


Article DOI: 10.1002/cbic.201600592
BindingDB Entry DOI: 10.7270/Q2N29VS8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrase


(Human immunodeficiency virus 1)		BDBM50142736
PNG
((E)-6-[1-(4-Fluoro-benzyl)-1H-pyrrol-2-yl]-2,4-dio...)
Show SMILES OC(=O)C(=O)CC(=O)C=Cc1cccn1Cc1ccc(F)cc1 |w:8.7|
Show InChI InChI=1S/C17H14FNO4/c18-13-5-3-12(4-6-13)11-19-9-1-2-14(19)7-8-15(20)10-16(21)17(22)23/h1-9H,10-11H2,(H,22,23)
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n/an/a 26n/an/an/an/an/an/a



"Sapienza" Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by el...

J Med Chem 56: 8588-98 (2013)


Article DOI: 10.1021/jm401040b
BindingDB Entry DOI: 10.7270/Q2BZ690C
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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n/an/a 30n/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
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r|
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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n/an/a 35n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00535
BindingDB Entry DOI: 10.7270/Q2V98D1X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)		BDBM2337
PNG
(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
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n/an/a 40n/an/an/an/an/an/a



Universita degli Studi di Roma La Sapienza



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.

J Med Chem 42: 619-27 (1999)


Article DOI: 10.1021/jm980260f
BindingDB Entry DOI: 10.7270/Q2445JPQ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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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n/an/a 40n/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
Integrase


(Human immunodeficiency virus 1)		BDBM50494161
PNG
(CHEMBL3087617)
Show SMILES OC(=O)C(=O)CC(=O)\C=C\c1cccn1Cc1ccc(F)cc1F
Show InChI InChI=1S/C17H13F2NO4/c18-12-4-3-11(15(19)8-12)10-20-7-1-2-13(20)5-6-14(21)9-16(22)17(23)24/h1-8H,9-10H2,(H,23,24)/b6-5+
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n/an/a 42n/an/an/an/an/an/a



"Sapienza" Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by el...

J Med Chem 56: 8588-98 (2013)


Article DOI: 10.1021/jm401040b
BindingDB Entry DOI: 10.7270/Q2BZ690C
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50076176
PNG
(CHEMBL3415846)
Show SMILES N\C(=C/C(=O)c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1)C(O)=O
Show InChI InChI=1S/C21H17FN2O3/c22-16-8-6-14(7-9-16)11-24-12-17(15-4-2-1-3-5-15)18(13-24)20(25)10-19(23)21(26)27/h1-10,12-13H,11,23H2,(H,26,27)/b19-10-
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n/an/a 43n/an/an/an/an/an/a



Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase strand transfer activity by gel-based assay

J Med Chem 58: 1915-28 (2015)


Article DOI: 10.1021/jm501799k
BindingDB Entry DOI: 10.7270/Q2QJ7JZG
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50596957
PNG
(CHEMBL1595621)
Show SMILES [O-][N+](=O)c1ccccc1SCc1nnc(S)n1CC=C
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n/an/a 46n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00123
BindingDB Entry DOI: 10.7270/Q2TX3KCG
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50587990
PNG
(CHEMBL5182942)
Show SMILES CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3cccc(Cl)c3Cl)cc2c1=O
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n/an/a 50n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00535
BindingDB Entry DOI: 10.7270/Q2V98D1X
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)		BDBM2335
PNG
(2-(butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)meth...)
Show SMILES CCC(C)Sc1nc(Cc2c(F)cccc2F)c(C)c(=O)[nH]1
Show InChI InChI=1S/C16H18F2N2OS/c1-4-9(2)22-16-19-14(10(3)15(21)20-16)8-11-12(17)6-5-7-13(11)18/h5-7,9H,4,8H2,1-3H3,(H,19,20,21)
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n/an/a 50n/an/an/an/an/an/a



Universita degli Studi di Roma La Sapienza



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.

J Med Chem 42: 619-27 (1999)


Article DOI: 10.1021/jm980260f
BindingDB Entry DOI: 10.7270/Q2445JPQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)		BDBM2334
PNG
(6-[(2,6-difluorophenyl)methyl]-5-methyl-2-(propan-...)
Show SMILES CC(C)Sc1nc(Cc2c(F)cccc2F)c(C)c(=O)[nH]1
Show InChI InChI=1S/C15H16F2N2OS/c1-8(2)21-15-18-13(9(3)14(20)19-15)7-10-11(16)5-4-6-12(10)17/h4-6,8H,7H2,1-3H3,(H,18,19,20)
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n/an/a 50n/an/an/an/an/an/a



Universita degli Studi di Roma La Sapienza



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.

J Med Chem 42: 619-27 (1999)


Article DOI: 10.1021/jm980260f
BindingDB Entry DOI: 10.7270/Q2445JPQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)		BDBM2332
PNG
(2-(butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)meth...)
Show SMILES CCC(C)Sc1nc(Cc2c(F)cccc2F)cc(=O)[nH]1
Show InChI InChI=1S/C15H16F2N2OS/c1-3-9(2)21-15-18-10(8-14(20)19-15)7-11-12(16)5-4-6-13(11)17/h4-6,8-9H,3,7H2,1-2H3,(H,18,19,20)
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n/an/a 50n/an/an/an/an/an/a



Universita degli Studi di Roma La Sapienza



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.

J Med Chem 42: 619-27 (1999)


Article DOI: 10.1021/jm980260f
BindingDB Entry DOI: 10.7270/Q2445JPQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)		BDBM2331
PNG
(6-[(2,6-difluorophenyl)methyl]-2-(propan-2-ylsulfa...)
Show SMILES CC(C)Sc1nc(Cc2c(F)cccc2F)cc(=O)[nH]1
Show InChI InChI=1S/C14H14F2N2OS/c1-8(2)20-14-17-9(7-13(19)18-14)6-10-11(15)4-3-5-12(10)16/h3-5,7-8H,6H2,1-2H3,(H,17,18,19)
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n/an/a 50n/an/an/an/a7.837



Universita degli Studi di Roma La Sapienza



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.

J Med Chem 42: 619-27 (1999)


Article DOI: 10.1021/jm980260f
BindingDB Entry DOI: 10.7270/Q2445JPQ
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50494183
PNG
(CHEMBL3087618)
Show SMILES OC(=O)C(=O)CC(=O)\C=C\c1cccn1Cc1cc(F)ccc1F
Show InChI InChI=1S/C17H13F2NO4/c18-12-3-6-15(19)11(8-12)10-20-7-1-2-13(20)4-5-14(21)9-16(22)17(23)24/h1-8H,9-10H2,(H,23,24)/b5-4+
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n/an/a 52n/an/an/an/an/an/a



"Sapienza" Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by el...

J Med Chem 56: 8588-98 (2013)


Article DOI: 10.1021/jm401040b
BindingDB Entry DOI: 10.7270/Q2BZ690C
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
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n/an/a 53n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of His-tagged HIV-1 integrase-mediated 3' processing and strand transfer reactions using 5'-ACAGGCCTAGCACGCGTCG-Biotin-3' annealed with 5'...

Bioorg Med Chem Lett 25: 3013-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.011
BindingDB Entry DOI: 10.7270/Q2NG4TN9
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM23399
PNG
(4-{1-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl}-2,4-...)
Show SMILES OC(=O)C(=O)CC(=O)c1cccn1Cc1ccc(F)cc1
Show InChI InChI=1S/C15H12FNO4/c16-11-5-3-10(4-6-11)9-17-7-1-2-12(17)13(18)8-14(19)15(20)21/h1-7H,8-9H2,(H,20,21)
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n/an/a 57n/an/an/an/an/an/a



Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase strand transfer activity by gel-based assay

J Med Chem 58: 1915-28 (2015)


Article DOI: 10.1021/jm501799k
BindingDB Entry DOI: 10.7270/Q2QJ7JZG
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
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n/an/a 58n/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of LEDGF/p75-dependent full length HIV-1 integrase expressed in Escherichia coli BL21(DE3) cells preincubated for 1 hr further incubated f...

Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111617
BindingDB Entry DOI: 10.7270/Q2NK3JDH
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50494162
PNG
(CHEMBL3087616)
Show SMILES OC(=O)C(=O)CC(=O)\C=C\c1cccn1Cc1cccc(F)c1F
Show InChI InChI=1S/C17H13F2NO4/c18-14-5-1-3-11(16(14)19)10-20-8-2-4-12(20)6-7-13(21)9-15(22)17(23)24/h1-8H,9-10H2,(H,23,24)/b7-6+
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n/an/a 59n/an/an/an/an/an/a



"Sapienza" Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by el...

J Med Chem 56: 8588-98 (2013)


Article DOI: 10.1021/jm401040b
BindingDB Entry DOI: 10.7270/Q2BZ690C
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)		BDBM2383
PNG
(2-(butan-2-ylsulfanyl)-6-[(2,6-dichlorophenyl)meth...)
Show SMILES CCC(C)Sc1nc(Cc2c(Cl)cccc2Cl)c(C)c(=O)[nH]1
Show InChI InChI=1S/C16H18Cl2N2OS/c1-4-9(2)22-16-19-14(10(3)15(21)20-16)8-11-12(17)6-5-7-13(11)18/h5-7,9H,4,8H2,1-3H3,(H,19,20,21)
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n/an/a 60n/an/an/an/an/an/a



Universita degli Studi di Roma La Sapienza



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.

J Med Chem 42: 619-27 (1999)


Article DOI: 10.1021/jm980260f
BindingDB Entry DOI: 10.7270/Q2445JPQ
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50011006
PNG
(CHEMBL3259895)
Show SMILES Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(O)=O |r|
Show InChI InChI=1S/C22H21BrClNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-8-15(24)9-6-13)16-11-14(23)7-10-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)/t20-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant HIV-1 integrase catalytic core domain expressed in Escherichia coli assessed as inhibition of interaction with LEDFG/...

Bioorg Med Chem Lett 25: 3013-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.011
BindingDB Entry DOI: 10.7270/Q2NG4TN9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrase


(Human immunodeficiency virus 1)		BDBM50076175
PNG
(CHEMBL3415847)
Show SMILES OC(=O)C(\O)=C\C(=O)\C=C\c1cc(cn1Cc1ccccc1)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C24H18FNO5/c25-19-8-6-17(7-9-19)23(29)18-12-20(10-11-21(27)13-22(28)24(30)31)26(15-18)14-16-4-2-1-3-5-16/h1-13,15,28H,14H2,(H,30,31)/b11-10+,22-13-
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n/an/a 63n/an/an/an/an/an/a



Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase strand transfer activity by gel-based assay

J Med Chem 58: 1915-28 (2015)


Article DOI: 10.1021/jm501799k
BindingDB Entry DOI: 10.7270/Q2QJ7JZG
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50076172
PNG
(CHEMBL3415850)
Show SMILES OC(=O)C(\O)=C\C(=O)\C=C\c1cc(cn1Cc1ccc(F)cc1)-c1ccccc1
Show InChI InChI=1S/C23H18FNO4/c24-19-8-6-16(7-9-19)14-25-15-18(17-4-2-1-3-5-17)12-20(25)10-11-21(26)13-22(27)23(28)29/h1-13,15,27H,14H2,(H,28,29)/b11-10+,22-13-
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n/an/a 66n/an/an/an/an/an/a



Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase strand transfer activity by gel-based assay

J Med Chem 58: 1915-28 (2015)


Article DOI: 10.1021/jm501799k
BindingDB Entry DOI: 10.7270/Q2QJ7JZG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)		BDBM2392
PNG
(2-(cyclohexylsulfanyl)-6-[(2,6-difluorophenyl)meth...)
Show SMILES Cc1c(Cc2c(F)cccc2F)nc(SC2CCCCC2)[nH]c1=O
Show InChI InChI=1S/C18H20F2N2OS/c1-11-16(10-13-14(19)8-5-9-15(13)20)21-18(22-17(11)23)24-12-6-3-2-4-7-12/h5,8-9,12H,2-4,6-7,10H2,1H3,(H,21,22,23)
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n/an/a 70n/an/an/an/an/an/a



Universita degli Studi di Roma La Sapienza



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.

J Med Chem 42: 619-27 (1999)


Article DOI: 10.1021/jm980260f
BindingDB Entry DOI: 10.7270/Q2445JPQ
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM23399
PNG
(4-{1-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl}-2,4-...)
Show SMILES OC(=O)C(=O)CC(=O)c1cccn1Cc1ccc(F)cc1
Show InChI InChI=1S/C15H12FNO4/c16-11-5-3-10(4-6-11)9-17-7-1-2-12(17)13(18)8-14(19)15(20)21/h1-7H,8-9H2,(H,20,21)
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n/an/a 80n/an/an/an/an/an/a



Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 HXB2 integrase using 32P-labelled oligonucleotide as substrate after 1 hr by phosphorimager analysis

J Med Chem 58: 1915-28 (2015)


Article DOI: 10.1021/jm501799k
BindingDB Entry DOI: 10.7270/Q2QJ7JZG
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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n/an/a 80n/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)		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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n/an/a 80n/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)		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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n/an/a 80n/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
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)		BDBM2336
PNG
(2-(cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)met...)
Show SMILES Cc1c(Cc2c(F)cccc2F)nc(SC2CCCC2)[nH]c1=O
Show InChI InChI=1S/C17H18F2N2OS/c1-10-15(9-12-13(18)7-4-8-14(12)19)20-17(21-16(10)22)23-11-5-2-3-6-11/h4,7-8,11H,2-3,5-6,9H2,1H3,(H,20,21,22)
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n/an/a 80n/an/an/an/an/an/a



Universita degli Studi di Roma La Sapienza



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.

J Med Chem 42: 619-27 (1999)


Article DOI: 10.1021/jm980260f
BindingDB Entry DOI: 10.7270/Q2445JPQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)		BDBM2333
PNG
(2-(cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)met...)
Show SMILES Fc1cccc(F)c1Cc1cc(=O)[nH]c(SC2CCCC2)n1
Show InChI InChI=1S/C16H16F2N2OS/c17-13-6-3-7-14(18)12(13)8-10-9-15(21)20-16(19-10)22-11-4-1-2-5-11/h3,6-7,9,11H,1-2,4-5,8H2,(H,19,20,21)
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n/an/a 80n/an/an/an/an/an/a



Universita degli Studi di Roma La Sapienza



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.

J Med Chem 42: 619-27 (1999)


Article DOI: 10.1021/jm980260f
BindingDB Entry DOI: 10.7270/Q2445JPQ
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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n/an/a 90n/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
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)		BDBM2389
PNG
(6-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(2-meth...)
Show SMILES CC(C)CSc1nc(Cc2c(F)cccc2F)c(C)c(=O)[nH]1
Show InChI InChI=1S/C16H18F2N2OS/c1-9(2)8-22-16-19-14(10(3)15(21)20-16)7-11-12(17)5-4-6-13(11)18/h4-6,9H,7-8H2,1-3H3,(H,19,20,21)
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n/an/a 90n/an/an/an/an/an/a



Universita degli Studi di Roma La Sapienza



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.

J Med Chem 42: 619-27 (1999)


Article DOI: 10.1021/jm980260f
BindingDB Entry DOI: 10.7270/Q2445JPQ
More data for this
Ligand-Target Pair
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