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Compile Data Set for Download or QSAR

Found 1258 hits with Last Name = 'kwon' and Initial = 'j'   
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
Tryptase beta-2


(Homo sapiens (Human))		BDBM50156461
PNG
(3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(N)=O
Show InChI InChI=1S/C26H24FN5O3S/c27-21-4-3-15(14-28)10-20(21)16-5-7-32(8-6-16)26(34)19-12-17(23(29)33)11-18(13-19)25-30-24(31-35-25)22-2-1-9-36-22/h1-4,9-13,16H,5-8,14,28H2,(H2,29,33)
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 1.30n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human mast cell tryptase beta

Bioorg Med Chem Lett 14: 6053-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.065
BindingDB Entry DOI: 10.7270/Q2KH0MST
More data for this
Ligand-Target Pair
Tryptase beta-2


(Homo sapiens (Human))		BDBM50156460
PNG
(3-[4-(3-Aminomethyl-phenyl)-piperidine-1-carbonyl]...)
Show SMILES NCc1cccc(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(N)=O
Show InChI InChI=1S/C26H25N5O3S/c27-15-16-3-1-4-18(11-16)17-6-8-31(9-7-17)26(33)21-13-19(23(28)32)12-20(14-21)25-29-24(30-34-25)22-5-2-10-35-22/h1-5,10-14,17H,6-9,15,27H2,(H2,28,32)
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 1.5n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human mast cell tryptase beta

Bioorg Med Chem Lett 14: 6053-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.065
BindingDB Entry DOI: 10.7270/Q2KH0MST
More data for this
Ligand-Target Pair
Tryptase beta-2


(Homo sapiens (Human))		BDBM50156457
PNG
(CHEMBL186730 | [4-(5-Aminomethyl-2-fluoro-phenyl)-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cccc(c1)-c1nc(no1)-c1cccs1
Show InChI InChI=1S/C25H23FN4O2S/c26-21-7-6-16(15-27)13-20(21)17-8-10-30(11-9-17)25(31)19-4-1-3-18(14-19)24-28-23(29-32-24)22-5-2-12-33-22/h1-7,12-14,17H,8-11,15,27H2
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 4.30n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human mast cell tryptase beta

Bioorg Med Chem Lett 14: 6053-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.065
BindingDB Entry DOI: 10.7270/Q2KH0MST
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))		BDBM50299277
PNG
(2-Fluoro-4-(1-(1,2,3,4-tetrahydro-1,1,4,4,6-pentam...)
Show SMILES Cc1cc2c(cc1Cc1ccc(C(O)=O)c(F)c1)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C23H27FO2/c1-14-10-18-19(23(4,5)9-8-22(18,2)3)13-16(14)11-15-6-7-17(21(25)26)20(24)12-15/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,26)
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 12n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-retinoic acid form human RXRalpha expressed in human Caco2 cells after 16 hrs

J Med Chem 52: 5950-66 (2009)


Article DOI: 10.1021/jm900496b
BindingDB Entry DOI: 10.7270/Q2Q81D41
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))		BDBM50032675
PNG
(4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaph...)
Show SMILES Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)
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 21n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-retinoic acid form human RXRalpha expressed in human Caco2 cells after 16 hrs

J Med Chem 52: 5950-66 (2009)


Article DOI: 10.1021/jm900496b
BindingDB Entry DOI: 10.7270/Q2Q81D41
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50325662
PNG
(CHEMBL1224034 | N-cyclohexyl-8-fluoro-3,3a,4,9b-te...)
Show SMILES Fc1ccc2SCC3CON(C3c2c1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C17H21FN2O2S/c18-12-6-7-15-14(8-12)16-11(10-23-15)9-22-20(16)17(21)19-13-4-2-1-3-5-13/h6-8,11,13,16H,1-5,9-10H2,(H,19,21)
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 42n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT2B receptor

Bioorg Med Chem Lett 20: 5488-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.074
BindingDB Entry DOI: 10.7270/Q2M32VZW
More data for this
Ligand-Target Pair
Tryptase beta-2


(Homo sapiens (Human))		BDBM50156459
PNG
(3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-...)
Show SMILES CCOC(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(=O)N1CCC(CC1)c1cc(CN)ccc1F
Show InChI InChI=1S/C28H27FN4O4S/c1-2-36-28(35)21-14-19(26-31-25(32-37-26)24-4-3-11-38-24)13-20(15-21)27(34)33-9-7-18(8-10-33)22-12-17(16-30)5-6-23(22)29/h3-6,11-15,18H,2,7-10,16,30H2,1H3
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 59n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human mast cell tryptase beta

Bioorg Med Chem Lett 14: 6053-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.065
BindingDB Entry DOI: 10.7270/Q2KH0MST
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))		BDBM50299279
PNG
(4-(1-(1,2,3,4-Tetrahydro-1,1,4,4,6-pentamethylnaph...)
Show SMILES Cc1cc2c(cc1Cc1ccc(C(O)=O)c(c1)[N+]([O-])=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C23H27NO4/c1-14-10-18-19(23(4,5)9-8-22(18,2)3)13-16(14)11-15-6-7-17(21(25)26)20(12-15)24(27)28/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,26)
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 81n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-retinoic acid form human RXRalpha expressed in human Caco2 cells after 16 hrs

J Med Chem 52: 5950-66 (2009)


Article DOI: 10.1021/jm900496b
BindingDB Entry DOI: 10.7270/Q2Q81D41
More data for this
Ligand-Target Pair
Tryptase beta-2


(Homo sapiens (Human))		BDBM50156458
PNG
(3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(O)=O
Show InChI InChI=1S/C26H23FN4O4S/c27-21-4-3-15(14-28)10-20(21)16-5-7-31(8-6-16)25(32)18-11-17(12-19(13-18)26(33)34)24-29-23(30-35-24)22-2-1-9-36-22/h1-4,9-13,16H,5-8,14,28H2,(H,33,34)
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 88n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human mast cell tryptase beta

Bioorg Med Chem Lett 14: 6053-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.065
BindingDB Entry DOI: 10.7270/Q2KH0MST
More data for this
Ligand-Target Pair
Sialidase A


(Streptococcus pneumoniae)		BDBM50182491
PNG
(CHEBI:69015 | Malabaricone C)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
Show InChI InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
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 100n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Competitive inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate after 60 mi...

Bioorg Med Chem Lett 27: 3060-3064 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.055
BindingDB Entry DOI: 10.7270/Q2G73H5Z
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))		BDBM50299278
PNG
(3-Fluoro-4-(1-(1,2,3,4-tetrahydro-1,1,4,4,6-pentam...)
Show SMILES Cc1cc2c(cc1Cc1ccc(cc1F)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C23H27FO2/c1-14-10-18-19(23(4,5)9-8-22(18,2)3)12-17(14)11-15-6-7-16(21(25)26)13-20(15)24/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,26)
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 161n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-retinoic acid form human RXRalpha expressed in human Caco2 cells after 16 hrs

J Med Chem 52: 5950-66 (2009)


Article DOI: 10.1021/jm900496b
BindingDB Entry DOI: 10.7270/Q2Q81D41
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
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50325659
PNG
(8-fluoro-N-phenyl-3,3a,4,9b-tetrahydro-1H-thiochro...)
Show SMILES Fc1ccc2SCC3CON(C3c2c1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C17H15FN2O2S/c18-12-6-7-15-14(8-12)16-11(10-23-15)9-22-20(16)17(21)19-13-4-2-1-3-5-13/h1-8,11,16H,9-10H2,(H,19,21)
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 223n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT2B receptor

Bioorg Med Chem Lett 20: 5488-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.074
BindingDB Entry DOI: 10.7270/Q2M32VZW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50325661
PNG
(8-fluoro-N-propyl-3,3a,4,9b-tetrahydro-1H-thiochro...)
Show SMILES CCCNC(=O)N1OCC2CSc3ccc(F)cc3C12
Show InChI InChI=1S/C14H17FN2O2S/c1-2-5-16-14(18)17-13-9(7-19-17)8-20-12-4-3-10(15)6-11(12)13/h3-4,6,9,13H,2,5,7-8H2,1H3,(H,16,18)
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 384n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT2B receptor

Bioorg Med Chem Lett 20: 5488-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.074
BindingDB Entry DOI: 10.7270/Q2M32VZW
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)		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
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50325663
PNG
(CHEMBL1224035 | N-butyl-8-fluoro-3,3a,4,9b-tetrahy...)
Show SMILES CCCCNC(=O)N1OCC2CSc3ccc(F)cc3C12
Show InChI InChI=1S/C15H19FN2O2S/c1-2-3-6-17-15(19)18-14-10(8-20-18)9-21-13-5-4-11(16)7-12(13)14/h4-5,7,10,14H,2-3,6,8-9H2,1H3,(H,17,19)
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 489n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT2B receptor

Bioorg Med Chem Lett 20: 5488-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.074
BindingDB Entry DOI: 10.7270/Q2M32VZW
More data for this
Ligand-Target Pair
Sialidase A


(Streptococcus pneumoniae)		BDBM50182486
PNG
(MALABARICONE B)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1
Show InChI InChI=1S/C21H26O4/c22-17-14-12-16(13-15-17)8-5-3-1-2-4-6-9-18(23)21-19(24)10-7-11-20(21)25/h7,10-15,22,24-25H,1-6,8-9H2
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 500n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Competitive inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate after 60 mi...

Bioorg Med Chem Lett 27: 3060-3064 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.055
BindingDB Entry DOI: 10.7270/Q2G73H5Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50325660
PNG
(8-fluoro-N-isopropyl-3,3a,4,9b-tetrahydro-1H-thioc...)
Show SMILES CC(C)NC(=O)N1OCC2CSc3ccc(F)cc3C12
Show InChI InChI=1S/C14H17FN2O2S/c1-8(2)16-14(18)17-13-9(6-19-17)7-20-12-4-3-10(15)5-11(12)13/h3-5,8-9,13H,6-7H2,1-2H3,(H,16,18)
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 569n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT2B receptor

Bioorg Med Chem Lett 20: 5488-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.074
BindingDB Entry DOI: 10.7270/Q2M32VZW
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)		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)		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)		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)		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
Sialidase A


(Streptococcus pneumoniae)		BDBM50303147
PNG
((-)-licarin B | CHEMBL578403)
Show SMILES COc1cc(\C=C\C)cc2[C@H](C)[C@H](Oc12)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10,12,19H,11H2,1-3H3/b5-4+/t12-,19-/m0/s1
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 1.30E+3n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate after 60...

Bioorg Med Chem Lett 27: 3060-3064 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.055
BindingDB Entry DOI: 10.7270/Q2G73H5Z
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
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50325664
PNG
(CHEMBL1224036 | N-phenyl-3,3a,4,9b-tetrahydro-1H-c...)
Show SMILES O=C(Nc1ccccc1)N1OCC2COc3ccccc3C12
Show InChI InChI=1S/C17H16N2O3/c20-17(18-13-6-2-1-3-7-13)19-16-12(11-22-19)10-21-15-9-5-4-8-14(15)16/h1-9,12,16H,10-11H2,(H,18,20)
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 1.61E+3n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT2B receptor

Bioorg Med Chem Lett 20: 5488-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.074
BindingDB Entry DOI: 10.7270/Q2M32VZW
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)		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
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50325667
PNG
(CHEMBL1224103 | N-cyclohexyl-3,3a,4,9b-tetrahydro-...)
Show SMILES O=C(NC1CCCCC1)N1OCC2COc3ccccc3C12
Show InChI InChI=1S/C17H22N2O3/c20-17(18-13-6-2-1-3-7-13)19-16-12(11-22-19)10-21-15-9-5-4-8-14(15)16/h4-5,8-9,12-13,16H,1-3,6-7,10-11H2,(H,18,20)
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 1.77E+3n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT2B receptor

Bioorg Med Chem Lett 20: 5488-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.074
BindingDB Entry DOI: 10.7270/Q2M32VZW
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
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50259983
PNG
(CHEMBL508791 | US10106521, Compound Dieckol | diec...)
Show SMILES Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4cc(Oc5c(O)cc(Oc6c(O)cc(O)c7Oc8cc(O)cc(O)c8Oc67)cc5O)cc(O)c4Oc23)c1
Show InChI InChI=1S/C36H22O18/c37-12-1-13(38)3-15(2-12)49-31-22(44)10-25(47)34-35(31)54-30-21(43)8-17(9-27(30)52-34)48-28-19(41)6-16(7-20(28)42)50-32-23(45)11-24(46)33-36(32)53-29-18(40)4-14(39)5-26(29)51-33/h1-11,37-47H
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 2.40E+3n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Competitive inhibition of C-terminal His6-tagged recombinant SARS coronavirus 3C-like protease trans-cleavage activity expressed in Escherichia coli ...

Bioorg Med Chem 21: 3730-7 (2013)


Article DOI: 10.1016/j.bmc.2013.04.026
BindingDB Entry DOI: 10.7270/Q24J0J2W
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50259983
PNG
(CHEMBL508791 | US10106521, Compound Dieckol | diec...)
Show SMILES Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4cc(Oc5c(O)cc(Oc6c(O)cc(O)c7Oc8cc(O)cc(O)c8Oc67)cc5O)cc(O)c4Oc23)c1
Show InChI InChI=1S/C36H22O18/c37-12-1-13(38)3-15(2-12)49-31-22(44)10-25(47)34-35(31)54-30-21(43)8-17(9-27(30)52-34)48-28-19(41)6-16(7-20(28)42)50-32-23(45)11-24(46)33-36(32)53-29-18(40)4-14(39)5-26(29)51-33/h1-11,37-47H
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 2.40E+3n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Competitive inhibition of C-terminal His6-tagged recombinant SARS coronavirus 3C-like protease trans-cleavage activity expressed in Escherichia coli ...

Bioorg Med Chem 21: 3730-7 (2013)


Article DOI: 10.1016/j.bmc.2013.04.026
BindingDB Entry DOI: 10.7270/Q24J0J2W
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
Sialidase A


(Streptococcus pneumoniae)		BDBM50242962
PNG
(CHEMBL4079519)
Show SMILES COc1cc(ccc1O)[C@@H](O)[C@@H](C)Oc1c(OC)cc(\C=C\CO)cc1OC |r|
Show InChI InChI=1S/C21H26O7/c1-13(20(24)15-7-8-16(23)17(12-15)25-2)28-21-18(26-3)10-14(6-5-9-22)11-19(21)27-4/h5-8,10-13,20,22-24H,9H2,1-4H3/b6-5+/t13-,20+/m1/s1
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 3.00E+3n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate after 60...

Bioorg Med Chem Lett 27: 3060-3064 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.055
BindingDB Entry DOI: 10.7270/Q2G73H5Z
More data for this
Ligand-Target Pair
Aminopeptidase N


(Homo sapiens (Human))		BDBM50157325
PNG
(CHEMBL182879 | N-Hydroxy-2-(naphthalen-2-ylsulfany...)
Show SMILES ONC(=O)CSc1ccc2ccccc2c1
Show InChI InChI=1S/C12H11NO2S/c14-12(13-15)8-16-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,15H,8H2,(H,13,14)
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 3.50E+3n/an/an/an/an/an/an/an/a



Sejong University

Curated by ChEMBL


Assay Description
Binding affinity towards aminopeptidase N

Bioorg Med Chem Lett 15: 181-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.010
BindingDB Entry DOI: 10.7270/Q2BG2PRF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50325670
PNG
(CHEMBL1224106 | N-o-tolyl-3,3a,4,9b-tetrahydro-1H-...)
Show SMILES Cc1ccccc1NC(=O)N1OCC2COc3ccccc3C12
Show InChI InChI=1S/C18H18N2O3/c1-12-6-2-4-8-15(12)19-18(21)20-17-13(11-23-20)10-22-16-9-5-3-7-14(16)17/h2-9,13,17H,10-11H2,1H3,(H,19,21)
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 4.00E+3n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT2B receptor

Bioorg Med Chem Lett 20: 5488-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.074
BindingDB Entry DOI: 10.7270/Q2M32VZW
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
Sialidase A


(Streptococcus pneumoniae)		BDBM50242963
PNG
(CHEBI:86562 | Methoxyeugenol)
Show SMILES COc1cc(CC=C)cc(OC)c1O
Show InChI InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4,6-7,12H,1,5H2,2-3H3
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 4.20E+3n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate after 60...

Bioorg Med Chem Lett 27: 3060-3064 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.055
BindingDB Entry DOI: 10.7270/Q2G73H5Z
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
Sialidase A


(Streptococcus pneumoniae)		BDBM50242964
PNG
(CHEMBL4072450)
Show SMILES COc1c(O)cc(CC=C)cc1O
Show InChI InChI=1S/C10H12O3/c1-3-4-7-5-8(11)10(13-2)9(12)6-7/h3,5-6,11-12H,1,4H2,2H3
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 4.90E+3n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate after 60...

Bioorg Med Chem Lett 27: 3060-3064 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.055
BindingDB Entry DOI: 10.7270/Q2G73H5Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50325659
PNG
(8-fluoro-N-phenyl-3,3a,4,9b-tetrahydro-1H-thiochro...)
Show SMILES Fc1ccc2SCC3CON(C3c2c1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C17H15FN2O2S/c18-12-6-7-15-14(8-12)16-11(10-23-15)9-22-20(16)17(21)19-13-4-2-1-3-5-13/h1-8,11,16H,9-10H2,(H,19,21)
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 5.17E+3n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]Mesulergine from human 5HT2C receptor

Bioorg Med Chem Lett 20: 5488-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.074
BindingDB Entry DOI: 10.7270/Q2M32VZW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50325666
PNG
(CHEMBL1224102 | N-propyl-3,3a,4,9b-tetrahydro-1H-c...)
Show SMILES CCCNC(=O)N1OCC2COc3ccccc3C12
Show InChI InChI=1S/C14H18N2O3/c1-2-7-15-14(17)16-13-10(9-19-16)8-18-12-6-4-3-5-11(12)13/h3-6,10,13H,2,7-9H2,1H3,(H,15,17)
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 6.60E+3n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT2B receptor

Bioorg Med Chem Lett 20: 5488-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.074
BindingDB Entry DOI: 10.7270/Q2M32VZW
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
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50259982
PNG
(CHEMBL471187 | US10106521, Compound Eckol | eckol)
Show SMILES Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4cc(O)cc(O)c4Oc23)c1
Show InChI InChI=1S/C18H12O9/c19-7-1-8(20)3-10(2-7)25-16-12(23)6-13(24)17-18(16)27-15-11(22)4-9(21)5-14(15)26-17/h1-6,19-24H
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 8.20E+3n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Competitive inhibition of C-terminal His6-tagged recombinant SARS coronavirus 3C-like protease trans-cleavage activity expressed in Escherichia coli ...

Bioorg Med Chem 21: 3730-7 (2013)


Article DOI: 10.1016/j.bmc.2013.04.026
BindingDB Entry DOI: 10.7270/Q24J0J2W
More data for this
Ligand-Target Pair
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