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Compile Data Set for Download or QSAR

Found 295 hits with Last Name = 'johnson' and Initial = 'me'   
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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50561628
PNG
(CHEMBL4800615)
Show SMILES [H][C@@]12CO[C@]3([H])OCC(CC13)[C@@H]2CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r,TLB:2:1:7.6.4:9,THB:12:11:7.6.4:9,3:4:11.1:9|
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 0.0220n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 protease by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00670
BindingDB Entry DOI: 10.7270/Q2GF0Z75
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50561630
PNG
(CHEMBL4743665)
Show SMILES [H][C@]12OC[C@@]3([H])[C@@H](CC(=O)N[C@@H](Cc4cc(F)cc(F)c4)[C@H](O)CN(CC(C)C)S(=O)(=O)c4ccc5nc(NC6CC6)sc5c4)C(CC13)CO2 |r,TLB:7:6:48.49.1:46,2:1:6.4:46,THB:3:4:48.49.1:46|
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 0.0300n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 protease by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00670
BindingDB Entry DOI: 10.7270/Q2GF0Z75
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50561627
PNG
(CHEMBL4744116)
Show SMILES [H][C@@]12CO[C@]3([H])OCC(CC13)[C@@H]2CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r,TLB:2:1:7.6.4:9,THB:12:11:7.6.4:9,3:4:11.1:9|
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 0.0320n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 protease by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00670
BindingDB Entry DOI: 10.7270/Q2GF0Z75
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50561629
PNG
(CHEMBL4740468)
Show SMILES [H][C@]12OC[C@@]3([H])[C@@H](CC(=O)N[C@@H](Cc4ccccc4)[C@H](O)CN(CC(C)C)S(=O)(=O)c4ccc5nc(NC6CC6)sc5c4)C(CC13)CO2 |r,TLB:2:1:6.4:44,7:6:46.47.1:44,THB:3:4:46.47.1:44|
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 0.0660n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 protease by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00670
BindingDB Entry DOI: 10.7270/Q2GF0Z75
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50561623
PNG
(CHEMBL256107 | GRL-0026A)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
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 0.280n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 protease by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00670
BindingDB Entry DOI: 10.7270/Q2GF0Z75
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50561626
PNG
(CHEMBL4763723)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@]([H])(CO2)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r|
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 1.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 protease by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00670
BindingDB Entry DOI: 10.7270/Q2GF0Z75
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50561624
PNG
(CHEMBL4764958)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@@H](CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)CO2 |r|
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 17n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 protease by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00670
BindingDB Entry DOI: 10.7270/Q2GF0Z75
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452511
PNG
(CHEMBL4204517)
Show SMILES COc1ccccc1C1CCN(C1)C(=O)Cc1ccccc1Cl
Show InChI InChI=1S/C19H20ClNO2/c1-23-18-9-5-3-7-16(18)15-10-11-21(13-15)19(22)12-14-6-2-4-8-17(14)20/h2-9,15H,10-13H2,1H3
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 200n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50561625
PNG
(CHEMBL4784475)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@]([H])(CO2)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r|
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 284n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 protease by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00670
BindingDB Entry DOI: 10.7270/Q2GF0Z75
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Francisella tularensis subsp. tularensis (strain S...)		BDBM50392117
PNG
(CHEMBL1945507)
Show SMILES Cc1cc2ncn(Cc3ccc(Cl)c(Cl)c3)c2cc1C
Show InChI InChI=1S/C16H14Cl2N2/c1-10-5-15-16(6-11(10)2)20(9-19-15)8-12-3-4-13(17)14(18)7-12/h3-7,9H,8H2,1-2H3
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 360n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Competitive inhibition of Francisella tularensis subsp. tularensis SCHU4 N-terminal His-tagged FabI expressed in Escherichia coli BL21(DE3) using cro...

J Med Chem 55: 5933-41 (2012)


Article DOI: 10.1021/jm300489v
BindingDB Entry DOI: 10.7270/Q2S46T27
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452501
PNG
(CHEMBL4204415)
Show SMILES CC(=O)Nc1ccc(\C=C\C(=O)N2CCC(C2)c2ccc3OCOc3c2)cn1
Show InChI InChI=1S/C21H21N3O4/c1-14(25)23-20-6-2-15(11-22-20)3-7-21(26)24-9-8-17(12-24)16-4-5-18-19(10-16)28-13-27-18/h2-7,10-11,17H,8-9,12-13H2,1H3,(H,22,23,25)/b7-3+
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 400n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452502
PNG
(CHEMBL4209594)
Show SMILES CC(=O)Nc1ccc(\C=C\C(=O)N2CCC(C2)c2ccccc2)cn1
Show InChI InChI=1S/C20H21N3O2/c1-15(24)22-19-9-7-16(13-21-19)8-10-20(25)23-12-11-18(14-23)17-5-3-2-4-6-17/h2-10,13,18H,11-12,14H2,1H3,(H,21,22,24)/b10-8+
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 400n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452479
PNG
(CHEMBL4210008)
Show SMILES Fc1cccc(Cl)c1CC(=O)N1CCC(C1)c1ccc2OCOc2c1
Show InChI InChI=1S/C19H17ClFNO3/c20-15-2-1-3-16(21)14(15)9-19(23)22-7-6-13(10-22)12-4-5-17-18(8-12)25-11-24-17/h1-5,8,13H,6-7,9-11H2
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 700n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452494
PNG
(CHEMBL4204858)
Show SMILES Fc1cccc(F)c1CC(=O)N1CCC(C1)c1ccccc1
Show InChI InChI=1S/C18H17F2NO/c19-16-7-4-8-17(20)15(16)11-18(22)21-10-9-14(12-21)13-5-2-1-3-6-13/h1-8,14H,9-12H2
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 700n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452516
PNG
(CHEMBL4211939)
Show SMILES Clc1ccccc1CC(=O)N1CCC(C1)c1ccc2OCOc2c1
Show InChI InChI=1S/C19H18ClNO3/c20-16-4-2-1-3-14(16)10-19(22)21-8-7-15(11-21)13-5-6-17-18(9-13)24-12-23-17/h1-6,9,15H,7-8,10-12H2
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 900n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452512
PNG
(CHEMBL4205638)
Show SMILES Fc1cccc(F)c1CC(=O)N1CCC(C1)c1ccc2OCOc2c1
Show InChI InChI=1S/C19H17F2NO3/c20-15-2-1-3-16(21)14(15)9-19(23)22-7-6-13(10-22)12-4-5-17-18(8-12)25-11-24-17/h1-5,8,13H,6-7,9-11H2
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 900n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452506
PNG
(CHEMBL4216771)
Show SMILES Fc1ccccc1CC(=O)N1CCC(C1)c1ccc2OCOc2c1
Show InChI InChI=1S/C19H18FNO3/c20-16-4-2-1-3-14(16)10-19(22)21-8-7-15(11-21)13-5-6-17-18(9-13)24-12-23-17/h1-6,9,15H,7-8,10-12H2
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 1.00E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452510
PNG
(CHEMBL4210599)
Show SMILES COc1ccccc1C1CCN(C1)C(=O)Cc1cccc(F)c1F
Show InChI InChI=1S/C19H19F2NO2/c1-24-17-8-3-2-6-15(17)14-9-10-22(12-14)18(23)11-13-5-4-7-16(20)19(13)21/h2-8,14H,9-12H2,1H3
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 1.10E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452496
PNG
(CHEMBL4217852)
Show SMILES COc1ccc(cc1)C1CCN(C1)C(=O)\C=C\c1ccc(NC(C)=O)nc1
Show InChI InChI=1S/C21H23N3O3/c1-15(25)23-20-9-3-16(13-22-20)4-10-21(26)24-12-11-18(14-24)17-5-7-19(27-2)8-6-17/h3-10,13,18H,11-12,14H2,1-2H3,(H,22,23,25)/b10-4+
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 1.30E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452515
PNG
(CHEMBL4214096)
Show SMILES COc1ccccc1C1CCN(C1)C(=O)\C=C\c1ccc(NC(C)=O)nc1
Show InChI InChI=1S/C21H23N3O3/c1-15(25)23-20-9-7-16(13-22-20)8-10-21(26)24-12-11-17(14-24)18-5-3-4-6-19(18)27-2/h3-10,13,17H,11-12,14H2,1-2H3,(H,22,23,25)/b10-8+
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 1.30E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452482
PNG
(CHEMBL4208104)
Show SMILES CC(=O)Nc1ccc(\C=C\C(=O)N2CCC(C2)c2nccs2)cn1
Show InChI InChI=1S/C17H18N4O2S/c1-12(22)20-15-4-2-13(10-19-15)3-5-16(23)21-8-6-14(11-21)17-18-7-9-24-17/h2-5,7,9-10,14H,6,8,11H2,1H3,(H,19,20,22)/b5-3+
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 1.70E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452477
PNG
(CHEMBL4209685)
Show SMILES COc1ccccc1C1CCN(C1)C(=O)Cc1ccccc1F
Show InChI InChI=1S/C19H20FNO2/c1-23-18-9-5-3-7-16(18)15-10-11-21(13-15)19(22)12-14-6-2-4-8-17(14)20/h2-9,15H,10-13H2,1H3
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 1.70E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452483
PNG
(CHEMBL4210639)
Show SMILES Fc1ccccc1CC(=O)N1CCC(C1)c1ccccc1
Show InChI InChI=1S/C18H18FNO/c19-17-9-5-4-8-15(17)12-18(21)20-11-10-16(13-20)14-6-2-1-3-7-14/h1-9,16H,10-13H2
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 1.90E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452495
PNG
(CHEMBL4218049)
Show SMILES Fc1cccc(CC(=O)N2CCC(C2)c2ccc3OCOc3c2)c1F
Show InChI InChI=1S/C19H17F2NO3/c20-15-3-1-2-13(19(15)21)9-18(23)22-7-6-14(10-22)12-4-5-16-17(8-12)25-11-24-16/h1-5,8,14H,6-7,9-11H2
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 2.00E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452499
PNG
(CHEMBL4213777)
Show SMILES COc1ccccc1C1CCN(C1)C(=O)Cc1c(F)cccc1F
Show InChI InChI=1S/C19H19F2NO2/c1-24-18-8-3-2-5-14(18)13-9-10-22(12-13)19(23)11-15-16(20)6-4-7-17(15)21/h2-8,13H,9-12H2,1H3
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 2.10E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452507
PNG
(CHEMBL4205014)
Show SMILES Clc1ccccc1CC(=O)N1CCC(C1)c1nccs1
Show InChI InChI=1S/C15H15ClN2OS/c16-13-4-2-1-3-11(13)9-14(19)18-7-5-12(10-18)15-17-6-8-20-15/h1-4,6,8,12H,5,7,9-10H2
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 2.20E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452509
PNG
(CHEMBL4217672)
Show SMILES Fc1cccc(CC(=O)N2CCC(C2)c2ccccc2)c1F
Show InChI InChI=1S/C18H17F2NO/c19-16-8-4-7-14(18(16)20)11-17(22)21-10-9-15(12-21)13-5-2-1-3-6-13/h1-8,15H,9-12H2
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 2.70E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452497
PNG
(CHEMBL4205565)
Show SMILES Clc1ccccc1CC(=O)N1CCC(C1)c1ccccc1
Show InChI InChI=1S/C18H18ClNO/c19-17-9-5-4-8-15(17)12-18(21)20-11-10-16(13-20)14-6-2-1-3-7-14/h1-9,16H,10-13H2
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 4.00E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452508
PNG
(CHEMBL4209393)
Show SMILES COc1ccc(cc1)C1CCN(C1)C(=O)Cc1ccccc1Cl
Show InChI InChI=1S/C19H20ClNO2/c1-23-17-8-6-14(7-9-17)16-10-11-21(13-16)19(22)12-15-4-2-3-5-18(15)20/h2-9,16H,10-13H2,1H3
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 4.60E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452481
PNG
(CHEMBL4216697)
Show SMILES Clc1ccccc1CC(=O)N1CCC(C1)c1ccccn1
Show InChI InChI=1S/C17H17ClN2O/c18-15-6-2-1-5-13(15)11-17(21)20-10-8-14(12-20)16-7-3-4-9-19-16/h1-7,9,14H,8,10-12H2
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 6.80E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
ORF1a


(Middle East respiratory syndrome coronavirus (Viru...)		BDBM154573
PNG
(8-(trifluoromethyl)-9H-purin-6-amine (4) | acs.jme...)
Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F
Show InChI InChI=1S/C6H4F3N5/c7-6(8,9)5-13-2-3(10)11-1-12-4(2)14-5/h1H,(H3,10,11,12,13,14)
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 7.60E+3n/a 6.20E+3n/an/an/an/a7.5n/a



University of Illinois at Chicago



Assay Description
done in a single pass in black 384-well plates (Matrix Technologies). The SARS-PLpro enzyme (20 nM final concentration) was prepared in an assay buff...

ACS Chem Biol 10: 1456-65 (2015)


Article DOI: 10.1021/cb500917m
BindingDB Entry DOI: 10.7270/Q2086426
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452498
PNG
(CHEMBL4217928)
Show SMILES CC(=O)Nc1ccc(\C=C\C(=O)N2CCC(C2)c2ccccn2)cn1
Show InChI InChI=1S/C19H20N4O2/c1-14(24)22-18-7-5-15(12-21-18)6-8-19(25)23-11-9-16(13-23)17-4-2-3-10-20-17/h2-8,10,12,16H,9,11,13H2,1H3,(H,21,22,24)/b8-6+
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 1.05E+4n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM154573
PNG
(8-(trifluoromethyl)-9H-purin-6-amine (4) | acs.jme...)
Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F
Show InChI InChI=1S/C6H4F3N5/c7-6(8,9)5-13-2-3(10)11-1-12-4(2)14-5/h1H,(H3,10,11,12,13,14)
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 1.11E+4n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Mixed-type inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate assessed as enzyme-inhibitor complex by D...

Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM154573
PNG
(8-(trifluoromethyl)-9H-purin-6-amine (4) | acs.jme...)
Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F
Show InChI InChI=1S/C6H4F3N5/c7-6(8,9)5-13-2-3(10)11-1-12-4(2)14-5/h1H,(H3,10,11,12,13,14)
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 1.11E+4n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Mixed-type inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate assessed as enzyme-substrate-inhibitor co...

Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM154573
PNG
(8-(trifluoromethyl)-9H-purin-6-amine (4) | acs.jme...)
Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F
Show InChI InChI=1S/C6H4F3N5/c7-6(8,9)5-13-2-3(10)11-1-12-4(2)14-5/h1H,(H3,10,11,12,13,14)
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 1.15E+4n/a 1.09E+4n/an/an/an/a7.5n/a



University of Illinois at Chicago



Assay Description
done in a single pass in black 384-well plates (Matrix Technologies). The SARS-PLpro enzyme (20 nM final concentration) was prepared in an assay buff...

ACS Chem Biol 10: 1456-65 (2015)


Article DOI: 10.1021/cb500917m
BindingDB Entry DOI: 10.7270/Q2086426
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM47844
PNG
(4-chloranyl-N-(1-methylbenzimidazol-5-yl)benzamide...)
Show SMILES Cn1cnc2cc(NC(=O)c3ccc(Cl)cc3)ccc12
Show InChI InChI=1S/C15H12ClN3O/c1-19-9-17-13-8-12(6-7-14(13)19)18-15(20)10-2-4-11(16)5-3-10/h2-9H,1H3,(H,18,20)
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 2.75E+4n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Competitive inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate by Dixon plot analysis

Bioorg Med Chem 22: 167-77 (2014)


Article DOI: 10.1016/j.bmc.2013.11.041
BindingDB Entry DOI: 10.7270/Q2G73HPP
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Middle East respiratory syndrome-related coronavir...)		BDBM50523945
PNG
(CHEMBL4475926)
Show SMILES Cc1cc(C)n(c(=O)n1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C12H13N3O3S/c1-8-7-9(2)15(12(16)14-8)19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3
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 3.66E+4n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Competitive-inhibition of MERS-CoV papain-like protease using varying levels of Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate by Dixon-plot analysis

Bioorg Med Chem 27: 1981-1989 (2019)


Article DOI: 10.1016/j.bmc.2019.03.050
BindingDB Entry DOI: 10.7270/Q20868RT
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452480
PNG
(CHEMBL4206150)
Show SMILES CC(=O)Nc1ccc(CC(=O)N2CCC(C2)c2nccs2)cc1
Show InChI InChI=1S/C17H19N3O2S/c1-12(21)19-15-4-2-13(3-5-15)10-16(22)20-8-6-14(11-20)17-18-7-9-23-17/h2-5,7,9,14H,6,8,10-11H2,1H3,(H,19,21)
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Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452503
PNG
(CHEMBL4204726)
Show SMILES CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC(C2)c2ccc3OCOc3c2)cc1
Show InChI InChI=1S/C22H25NO5S/c1-15(2)29(25,26)19-6-3-16(4-7-19)11-22(24)23-10-9-18(13-23)17-5-8-20-21(12-17)28-14-27-20/h3-8,12,15,18H,9-11,13-14H2,1-2H3
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Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452505
PNG
(CHEMBL4214922)
Show SMILES CC(=O)Nc1ccc(CC(=O)N2CCC(C2)c2ccccc2)cc1
Show InChI InChI=1S/C20H22N2O2/c1-15(23)21-19-9-7-16(8-10-19)13-20(24)22-12-11-18(14-22)17-5-3-2-4-6-17/h2-10,18H,11-14H2,1H3,(H,21,23)
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Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452513
PNG
(CHEMBL4213468)
Show SMILES COc1ccccc1C1CCN(C1)C(=O)Cc1ccc(NC(C)=O)cc1
Show InChI InChI=1S/C21H24N2O3/c1-15(24)22-18-9-7-16(8-10-18)13-21(25)23-12-11-17(14-23)19-5-3-4-6-20(19)26-2/h3-10,17H,11-14H2,1-2H3,(H,22,24)
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>3.71E+4n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452514
PNG
(CHEMBL4217867)
Show SMILES COc1ccc(cc1)C1CCN(C1)C(=O)Cc1ccc(NC(C)=O)cc1
Show InChI InChI=1S/C21H24N2O3/c1-15(24)22-19-7-3-16(4-8-19)13-21(25)23-12-11-18(14-23)17-5-9-20(26-2)10-6-17/h3-10,18H,11-14H2,1-2H3,(H,22,24)
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Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452504
PNG
(CHEMBL4218400)
Show SMILES CC(=O)Nc1ccc(CC(=O)N2CCC(C2)c2ccc3OCOc3c2)cc1
Show InChI InChI=1S/C21H22N2O4/c1-14(24)22-18-5-2-15(3-6-18)10-21(25)23-9-8-17(12-23)16-4-7-19-20(11-16)27-13-26-19/h2-7,11,17H,8-10,12-13H2,1H3,(H,22,24)
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>3.71E+4n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452500
PNG
(CHEMBL4213757)
Show SMILES COc1ccccc1C1CCN(C1)C(=O)\C=C\c1ccc(NC(C)=O)cc1
Show InChI InChI=1S/C22H24N2O3/c1-16(25)23-19-10-7-17(8-11-19)9-12-22(26)24-14-13-18(15-24)20-5-3-4-6-21(20)27-2/h3-12,18H,13-15H2,1-2H3,(H,23,25)/b12-9+
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>3.71E+4n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Middle East respiratory syndrome-related coronavir...)		BDBM50523946
PNG
(ONO-1078)
Show SMILES O=C(NC1=CC=CC2C1OC(=CC2=O)c1nn[nH]n1)c1ccc(OCCCCc2ccccc2)cc1 |c:5,11,t:3|
Show InChI InChI=1S/C27H25N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17,21,25H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)
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 1.27E+5n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Competitive-inhibition of MERS-CoV papain-like protease using varying levels of Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate by Dixon-plot analysis

Bioorg Med Chem 27: 1981-1989 (2019)


Article DOI: 10.1016/j.bmc.2019.03.050
BindingDB Entry DOI: 10.7270/Q20868RT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM387821
PNG
(N-(2-Cyanoethyl)-2-(1-((1r,4r)-4-(cyanomethyl)cycl...)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NCCC#N |r,wU:18.21,wD:15.17,(-3.18,.17,;-2.41,1.5,;-.87,1.5,;-.1,.17,;-.72,-1.24,;.42,-2.27,;.42,-3.81,;1.75,-4.58,;3.09,-3.81,;4.55,-4.29,;5.46,-3.04,;4.55,-1.8,;3.09,-2.27,;1.75,-1.5,;1.43,0,;2.46,1.15,;3.97,.83,;5,1.97,;4.52,3.44,;5.56,4.58,;7.06,4.26,;8.57,3.94,;3.02,3.76,;1.99,2.61,;-3.18,2.83,;-4.72,2.83,;-5.49,4.17,;-7.03,4.17,;-8.57,4.17,)|
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n/an/a 0.140n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of JAK1-JH1/JH2 domain (574 to 1154 residues) (unknown origin) pre-incubated before NH2-KGGEEEEYFELVKK-CO2 substrate addition and measured...

J Med Chem 63: 2915-2929 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01439
BindingDB Entry DOI: 10.7270/Q2H135FN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM50527405
PNG
(CHEMBL4456630 | US10981911, Example 26)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)N1CCC(CC1)N1CCOCC1 |r,wU:15.17,wD:18.21,(59.72,-29.37,;60.49,-28.03,;62.03,-28.03,;62.8,-29.36,;62.18,-30.76,;63.32,-31.78,;63.32,-33.33,;64.65,-34.1,;65.98,-33.33,;67.46,-33.81,;68.37,-32.55,;67.46,-31.3,;65.98,-31.78,;64.64,-31.02,;64.32,-29.52,;65.35,-28.37,;64.88,-26.92,;65.91,-25.77,;67.42,-26.09,;68.45,-24.95,;69.96,-25.28,;71.47,-25.61,;67.89,-27.56,;66.86,-28.7,;59.72,-26.7,;60.49,-25.37,;59.73,-24.04,;58.19,-24.03,;57.41,-25.37,;58.18,-26.71,;57.42,-22.7,;58.2,-21.37,;57.43,-20.04,;55.89,-20.03,;55.12,-21.36,;55.88,-22.7,)|
Show InChI InChI=1S/C27H35N7O2/c28-9-5-19-1-3-21(4-2-19)34-24(31-23-18-30-27-22(26(23)34)6-10-29-27)17-25(35)33-11-7-20(8-12-33)32-13-15-36-16-14-32/h6,10,18-21H,1-5,7-8,11-17H2,(H,29,30)/t19-,21-
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Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of JAK1-JH1/JH2 domain (574 to 1154 residues) (unknown origin) pre-incubated before NH2-KGGEEEEYFELVKK-CO2 substrate addition and measured...

J Med Chem 63: 2915-2929 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01439
BindingDB Entry DOI: 10.7270/Q2H135FN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM387815
PNG
(US10294226, Compound A | US10487083, Example A | U...)
Show SMILES Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:16.19,wD:13.15,(-2.79,.37,;-2.02,-.96,;-2.65,-2.37,;-1.5,-3.4,;-1.5,-4.94,;-.17,-5.71,;1.16,-4.94,;2.63,-5.41,;3.53,-4.17,;2.63,-2.92,;1.16,-3.4,;-.17,-2.63,;-.49,-1.12,;.54,.02,;2.05,-.3,;3.08,.85,;2.6,2.31,;3.63,3.46,;5.14,3.14,;6.64,2.82,;1.09,2.63,;.06,1.49,)|
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n/an/a<0.200n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of JAK1-JH1/JH2 domain (574 to 1154 residues) (unknown origin) pre-incubated before NH2-KGGEEEEYFELVKK-CO2 substrate addition and measured...

J Med Chem 63: 2915-2929 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01439
BindingDB Entry DOI: 10.7270/Q2H135FN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM387815
PNG
(US10294226, Compound A | US10487083, Example A | U...)
Show SMILES Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:16.19,wD:13.15,(-2.79,.37,;-2.02,-.96,;-2.65,-2.37,;-1.5,-3.4,;-1.5,-4.94,;-.17,-5.71,;1.16,-4.94,;2.63,-5.41,;3.53,-4.17,;2.63,-2.92,;1.16,-3.4,;-.17,-2.63,;-.49,-1.12,;.54,.02,;2.05,-.3,;3.08,.85,;2.6,2.31,;3.63,3.46,;5.14,3.14,;6.64,2.82,;1.09,2.63,;.06,1.49,)|
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Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of JAK2-JH1/JH2 domain (532 to 1132 residues) (unknown origin) pre-incubated before NH2-KGGEEEEYFELVKK-CO2 substrate addition and measured...

J Med Chem 63: 2915-2929 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01439
BindingDB Entry DOI: 10.7270/Q2H135FN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM387824
PNG
(N-(2-Cyano-2-methylpropyl)-2-(1-((1r,4r)-4-(cyanom...)
Show SMILES CC(C)(CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)C#N |r,wU:23.26,wD:20.22,(-5.09,-2.66,;-5.49,-1.17,;-4,-1.57,;-4.72,.17,;-3.18,.17,;-2.41,1.5,;-3.18,2.83,;-.87,1.5,;-.1,.17,;-.72,-1.24,;.42,-2.27,;.42,-3.81,;1.75,-4.58,;3.09,-3.81,;4.55,-4.29,;5.46,-3.04,;4.55,-1.8,;3.09,-2.27,;1.75,-1.5,;1.43,0,;2.46,1.15,;3.97,.83,;5,1.97,;4.52,3.44,;5.56,4.58,;7.06,4.26,;8.57,3.94,;3.02,3.76,;1.99,2.61,;-7.03,-1.17,;-8.57,-1.17,)|
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n/an/a 0.220n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of JAK1-JH1/JH2 domain (574 to 1154 residues) (unknown origin) pre-incubated before NH2-KGGEEEEYFELVKK-CO2 substrate addition and measured...

J Med Chem 63: 2915-2929 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01439
BindingDB Entry DOI: 10.7270/Q2H135FN
More data for this
Ligand-Target Pair
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