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Compile Data Set for Download or QSAR

Found 4894 hits with Last Name = 'jochmans' and Initial = 'd'   
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
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM50339127
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-d...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(CC)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C63H113N11O12/c1-26-29-30-40(16)52(75)51-56(79)66-44(27-2)59(82)68(20)43(19)58(81)74(28-3)49(38(12)13)55(78)67-48(37(10)11)62(85)69(21)45(31-34(4)5)54(77)64-41(17)53(76)65-42(18)57(80)70(22)46(32-35(6)7)60(83)71(23)47(33-36(8)9)61(84)72(24)50(39(14)15)63(86)73(51)25/h26,29,34-52,75H,27-28,30-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b29-26+/t40-,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-/m1/s1
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 0.340n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cyclophilin-associted cis-trans propyl isomerase activity

Antimicrob Agents Chemother 52: 1302-17 (2008)


Article DOI: 10.1128/AAC.01324-07
BindingDB Entry DOI: 10.7270/Q21836R5
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM50339126
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-24-sec-buty...)
Show SMILES CC[C@H](C)[C@@H]1N(C)C(=O)CN(C)C(=O)[C@H](CC)NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C |r|
Show InChI InChI=1S/C62H111N11O12/c1-25-28-29-40(15)52(75)51-56(79)65-43(27-3)58(81)67(18)33-47(74)71(22)50(39(14)26-2)55(78)66-48(37(10)11)61(84)68(19)44(30-34(4)5)54(77)63-41(16)53(76)64-42(17)57(80)69(20)45(31-35(6)7)59(82)70(21)46(32-36(8)9)60(83)72(23)49(38(12)13)62(85)73(51)24/h25,28,34-46,48-52,75H,26-27,29-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b28-25+/t39-,40+,41-,42+,43-,44-,45-,46-,48-,49-,50-,51-,52+/m0/s1
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 2.11n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cyclophilin-associted cis-trans propyl isomerase activity

Antimicrob Agents Chemother 52: 1302-17 (2008)


Article DOI: 10.1128/AAC.01324-07
BindingDB Entry DOI: 10.7270/Q21836R5
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
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 9.79n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cyclophilin-associted cis-trans propyl isomerase activity

Antimicrob Agents Chemother 52: 1302-17 (2008)


Article DOI: 10.1128/AAC.01324-07
BindingDB Entry DOI: 10.7270/Q21836R5
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



Citation and Details
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)		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
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)		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
Reverse transcriptase protein


(Human immunodeficiency virus 1)		BDBM92703
PNG
(Indopy-1)
Show SMILES Cn1c2ccccc2c2n(-c3ccc(cc3)N(=O)=O)c(=O)c(cc12)C#N
Show InChI InChI=1S/C19H12N4O3/c1-21-16-5-3-2-4-15(16)18-17(21)10-12(11-20)19(24)22(18)13-6-8-14(9-7-13)23(25)26/h2-10H,1H3
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n/an/a 19.7n/an/an/an/a7.837



McGill University



Assay Description
Inhibition assay using HIV-1 reverse transcriptase.

J Biol Chem 283: 29904-11 (2008)


Article DOI: 10.1074/jbc.M804882200
BindingDB Entry DOI: 10.7270/Q2222SDK
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
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)		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
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
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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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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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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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)		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)		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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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)		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)		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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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)		BDBM625991
PNG
(EN300-11760)
Show SMILES CCN1CCN(CC1)c1ccc(N)cc1
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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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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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More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
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n/an/a 42n/an/an/an/an/an/a



Tibotec-Virco BVBA

Curated by ChEMBL


Assay Description
Inhibition of HIV1 Reverse transcriptase by primer extension-based scintillation assay

Antimicrob Agents Chemother 54: 718-27 (2010)


Article DOI: 10.1128/AAC.00986-09
BindingDB Entry DOI: 10.7270/Q2GX4FDJ
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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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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Citation and Details
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)		BDBM50596957
PNG
(CHEMBL1595621)
Show SMILES [O-][N+](=O)c1ccccc1SCc1nnc(S)n1CC=C
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Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00123
BindingDB Entry DOI: 10.7270/Q2TX3KCG
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)		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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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)		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
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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Citation and Details
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)		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)		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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n/an/a 50n/an/an/an/an/an/a


TBA



Citation and Details
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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n/an/a 50n/an/an/an/an/an/a


TBA



Citation and Details
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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TBA



Citation and Details
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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n/an/a 50n/an/an/an/an/an/a


TBA



Citation and Details
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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TBA



Citation and Details
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
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 50n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
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