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Compile Data Set for Download or QSAR

Found 126 hits with Last Name = 'wu' and Initial = 'cy'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM59242
PNG
(Benzotriazole ester, 8 | acs.jmedchem.1c00409_ST.6...)
Show SMILES O=C(On1nnc2ccccc12)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C15H10N4O2/c20-15(11-5-6-12-10(9-11)7-8-16-12)21-19-14-4-2-1-3-13(14)17-18-19/h1-9,16H
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 7.5n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.

Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM59240
PNG
(Benzotriazole ester, 6 | acs.jmedchem.1c00409_ST.8)
Show SMILES CCN(CC)c1ccc(cc1)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C17H18N4O2/c1-3-20(4-2)14-11-9-13(10-12-14)17(22)23-21-16-8-6-5-7-15(16)18-19-21/h5-12H,3-4H2,1-2H3
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 11.1n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.

Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM59239
PNG
(Benzotriazole ester, 5 | acs.jmedchem.1c00409_ST.9)
Show SMILES CNc1ccc(cc1)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C14H12N4O2/c1-15-11-8-6-10(7-9-11)14(19)20-18-13-5-3-2-4-12(13)16-17-18/h2-9,15H,1H3
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 12.1n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.

Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM59243
PNG
(Benzotriazole ester, 9 | acs.jmedchem.1c00409_ST.1...)
Show SMILES O=C(On1nnc2ccccc12)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C15H10N4O2/c20-15(13-9-10-5-1-2-6-11(10)16-13)21-19-14-8-4-3-7-12(14)17-18-19/h1-9,16H
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 12.3n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.

Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM59244
PNG
(Benzotriazole ester, 10 | acs.jmedchem.1c00409_ST....)
Show SMILES Fc1ccc2[nH]c(cc2c1)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C15H9FN4O2/c16-10-5-6-11-9(7-10)8-13(17-11)15(21)22-20-14-4-2-1-3-12(14)18-19-20/h1-8,17H
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 13.8n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.

Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM59238
PNG
(Benzotriazole ester, 4 | acs.jmedchem.1c00409_ST.1...)
Show SMILES CN(C)c1ccc(cc1)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C15H14N4O2/c1-18(2)12-9-7-11(8-10-12)15(20)21-19-14-6-4-3-5-13(14)16-17-19/h3-10H,1-2H3
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 17.4n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.

Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM59237
PNG
(Benzotriazole ester, 3 | acs.jmedchem.1c00409_ST.1...)
Show SMILES Nc1ccccc1C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C13H10N4O2/c14-10-6-2-1-5-9(10)13(18)19-17-12-8-4-3-7-11(12)15-16-17/h1-8H,14H2
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 19.5n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.

Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM39816
PNG
(Acylglycineboronic acid, 15)
Show SMILES CC(C)(O\N=C(\C(=O)NCB(O)O)c1csc(S)n1)C([O-])=O
Show InChI InChI=1S/C10H14BN3O6S2/c1-10(2,8(16)17)20-14-6(5-3-22-9(21)13-5)7(15)12-4-11(18)19/h3,18-19H,4H2,1-2H3,(H,12,15)(H,13,21)(H,16,17)/p-1/b14-6+
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 20n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.

Chem Biol 8: 17-31 (2001)


Article DOI: 10.1016/S1074-5521(00)00052-1
BindingDB Entry DOI: 10.7270/Q2CC0Z3R
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM59241
PNG
(Benzotriazole ester, 7)
Show SMILES O=C(On1nnc2ccccc12)c1ccc2nc[nH]c2c1
Show InChI InChI=1S/C14H9N5O2/c20-14(9-5-6-10-12(7-9)16-8-15-10)21-19-13-4-2-1-3-11(13)17-18-19/h1-8H,(H,15,16)
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 22.9n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.

Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM39812
PNG
(Acylglycineboronic acid, 10)
Show SMILES CCOc1ccc2ccccc2c1C(=O)NCB(O)O
Show InChI InChI=1S/C14H16BNO4/c1-2-20-12-8-7-10-5-3-4-6-11(10)13(12)14(17)16-9-15(18)19/h3-8,18-19H,2,9H2,1H3,(H,16,17)
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 33n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.

Chem Biol 8: 17-31 (2001)


Article DOI: 10.1016/S1074-5521(00)00052-1
BindingDB Entry DOI: 10.7270/Q2CC0Z3R
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM39815
PNG
(Acylglycineboronic acid, 14)
Show SMILES CC(C)(C)OC(=O)C(C)(C)O\N=C(\C(=O)NCB(O)O)c1csc(S)n1
Show InChI InChI=1S/C14H22BN3O6S2/c1-13(2,3)23-11(20)14(4,5)24-18-9(8-6-26-12(25)17-8)10(19)16-7-15(21)22/h6,21-22H,7H2,1-5H3,(H,16,19)(H,17,25)/b18-9+
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 70n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.

Chem Biol 8: 17-31 (2001)


Article DOI: 10.1016/S1074-5521(00)00052-1
BindingDB Entry DOI: 10.7270/Q2CC0Z3R
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50115620
PNG
(3-(2-Chloro-phenyl)-5-methyl-2,3-dihydro-isoxazole...)
Show SMILES Cc1onc(c1C(=O)NCB(O)O)-c1ccccc1Cl
Show InChI InChI=1S/C12H12BClN2O4/c1-7-10(12(17)15-6-13(18)19)11(16-20-7)8-4-2-3-5-9(8)14/h2-5,18-19H,6H2,1H3,(H,15,17)
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 150n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.

Chem Biol 8: 17-31 (2001)


Article DOI: 10.1016/S1074-5521(00)00052-1
BindingDB Entry DOI: 10.7270/Q2CC0Z3R
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-lactamase


(Escherichia coli)		BDBM39814
PNG
(Acylglycineboronic acid, 13)
Show SMILES OB(O)CNC(=O)CSc1ccncc1
Show InChI InChI=1S/C8H11BN2O3S/c12-8(11-6-9(13)14)5-15-7-1-3-10-4-2-7/h1-4,13-14H,5-6H2,(H,11,12)
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 175n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.

Chem Biol 8: 17-31 (2001)


Article DOI: 10.1016/S1074-5521(00)00052-1
BindingDB Entry DOI: 10.7270/Q2CC0Z3R
More data for this
Ligand-Target Pair
Chymotrypsinogen A


(Bos taurus (bovine))		BDBM50283074
PNG
(CHEMBL413681 | Cyclic-Ac-Asp-Ile-Val-Thr-Met-Glu-T...)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@@H](CC(=O)NC(N)=NCCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](NC(=O)[C@@H](NC1=O)C(C)C)[C@@H](C)O)C(N)=O)C(C)=O |w:15.15|
Show InChI InChI=1S/C46H71N11O14S/c1-8-23(4)36-44(70)55-35(22(2)3)43(69)57-37(25(6)59)45(71)52-31(17-19-72-7)41(67)51-30(15-16-34(62)63)40(66)53-32(20-26-11-13-27(60)14-12-26)42(68)50-29(38(47)64)10-9-18-49-46(48)54-33(61)21-28(24(5)58)39(65)56-36/h11-14,22-23,25,28-32,35-37,59-60H,8-10,15-21H2,1-7H3,(H2,47,64)(H,50,68)(H,51,67)(H,52,71)(H,53,66)(H,55,70)(H,56,65)(H,57,69)(H,62,63)(H3,48,49,54,61)/t23-,25+,28-,29-,30+,31-,32-,35-,36+,37+/m0/s1
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 191n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of chymotrypsin at 120 nM

Bioorg Med Chem Lett 4: 2123-2128 (1994)


Article DOI: 10.1016/S0960-894X(01)80114-1
BindingDB Entry DOI: 10.7270/Q2QC03F0
More data for this
Ligand-Target Pair
Chymotrypsinogen A


(Bos taurus (bovine))		BDBM50283074
PNG
(CHEMBL413681 | Cyclic-Ac-Asp-Ile-Val-Thr-Met-Glu-T...)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@@H](CC(=O)NC(N)=NCCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](NC(=O)[C@@H](NC1=O)C(C)C)[C@@H](C)O)C(N)=O)C(C)=O |w:15.15|
Show InChI InChI=1S/C46H71N11O14S/c1-8-23(4)36-44(70)55-35(22(2)3)43(69)57-37(25(6)59)45(71)52-31(17-19-72-7)41(67)51-30(15-16-34(62)63)40(66)53-32(20-26-11-13-27(60)14-12-26)42(68)50-29(38(47)64)10-9-18-49-46(48)54-33(61)21-28(24(5)58)39(65)56-36/h11-14,22-23,25,28-32,35-37,59-60H,8-10,15-21H2,1-7H3,(H2,47,64)(H,50,68)(H,51,67)(H,52,71)(H,53,66)(H,55,70)(H,56,65)(H,57,69)(H,62,63)(H3,48,49,54,61)/t23-,25+,28-,29-,30+,31-,32-,35-,36+,37+/m0/s1
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 203n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of chymotrypsin at 69 nM

Bioorg Med Chem Lett 4: 2123-2128 (1994)


Article DOI: 10.1016/S0960-894X(01)80114-1
BindingDB Entry DOI: 10.7270/Q2QC03F0
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM39813
PNG
(Acylglycineboronic acid, 12)
Show SMILES OB(O)CNC(=O)CCl
Show InChI InChI=1S/C3H7BClNO3/c5-1-3(7)6-2-4(8)9/h8-9H,1-2H2,(H,6,7)
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 240n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.

Chem Biol 8: 17-31 (2001)


Article DOI: 10.1016/S1074-5521(00)00052-1
BindingDB Entry DOI: 10.7270/Q2CC0Z3R
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM39811
PNG
(Acylglycineboronic acid, 8)
Show SMILES CC(Oc1ccccc1)C(=O)NCB(O)O
Show InChI InChI=1S/C10H14BNO4/c1-8(10(13)12-7-11(14)15)16-9-5-3-2-4-6-9/h2-6,8,14-15H,7H2,1H3,(H,12,13)
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 300n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.

Chem Biol 8: 17-31 (2001)


Article DOI: 10.1016/S1074-5521(00)00052-1
BindingDB Entry DOI: 10.7270/Q2CC0Z3R
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50115621
PNG
((2-(thiophen-2-yl)acetamido)methylboronic acid | A...)
Show SMILES OB(O)CNC(=O)Cc1cccs1
Show InChI InChI=1S/C7H10BNO3S/c10-7(9-5-8(11)12)4-6-2-1-3-13-6/h1-3,11-12H,4-5H2,(H,9,10)
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 320n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.

Chem Biol 8: 17-31 (2001)


Article DOI: 10.1016/S1074-5521(00)00052-1
BindingDB Entry DOI: 10.7270/Q2CC0Z3R
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-lactamase


(Staphylococcus aureus)		BDBM39816
PNG
(Acylglycineboronic acid, 15)
Show SMILES CC(C)(O\N=C(\C(=O)NCB(O)O)c1csc(S)n1)C([O-])=O
Show InChI InChI=1S/C10H14BN3O6S2/c1-10(2,8(16)17)20-14-6(5-3-22-9(21)13-5)7(15)12-4-11(18)19/h3,18-19H,4H2,1-2H3,(H,12,15)(H,13,21)(H,16,17)/p-1/b14-6+
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 390n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.

Chem Biol 8: 17-31 (2001)


Article DOI: 10.1016/S1074-5521(00)00052-1
BindingDB Entry DOI: 10.7270/Q2CC0Z3R
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM39809
PNG
(Acylglycineboronic acid, 6)
Show SMILES OB(O)CNC(=O)Cc1ccccc1
Show InChI InChI=1S/C9H12BNO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5,13-14H,6-7H2,(H,11,12)
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 570n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.

Chem Biol 8: 17-31 (2001)


Article DOI: 10.1016/S1074-5521(00)00052-1
BindingDB Entry DOI: 10.7270/Q2CC0Z3R
More data for this
Ligand-Target Pair
Chymotrypsinogen A


(Bos taurus (bovine))		BDBM50283075
PNG
(CHEMBL269484 | Cyclic-NH2-Glu-Thr -Met-Glu-Tyr-Arg...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](NC(=O)[C@H](N)CCC(=O)NCCCC[C@@H](NC(=O)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCC(O)=O)NC1=O)C(C)C)C(N)=O)[C@@H](C)O
Show InChI InChI=1S/C62H103N19O18S/c1-7-32(4)48-59(98)76-41(21-24-46(87)88)52(91)73-38(13-10-27-70-61(65)66)55(94)79-47(31(2)3)58(97)72-37(50(64)89)12-8-9-26-69-44(84)22-19-36(63)51(90)81-49(33(5)82)60(99)77-42(25-29-100-6)54(93)75-40(20-23-45(85)86)53(92)78-43(30-34-15-17-35(83)18-16-34)57(96)74-39(56(95)80-48)14-11-28-71-62(67)68/h15-18,31-33,36-43,47-49,82-83H,7-14,19-30,63H2,1-6H3,(H2,64,89)(H,69,84)(H,72,97)(H,73,91)(H,74,96)(H,75,93)(H,76,98)(H,77,99)(H,78,92)(H,79,94)(H,80,95)(H,81,90)(H,85,86)(H,87,88)(H4,65,66,70)(H4,67,68,71)/t32-,33+,36+,37+,38-,39+,40+,41+,42-,43-,47+,48-,49+/m0/s1
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 656n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of chymotrypsin at 276 nM

Bioorg Med Chem Lett 4: 2123-2128 (1994)


Article DOI: 10.1016/S0960-894X(01)80114-1
BindingDB Entry DOI: 10.7270/Q2QC03F0
More data for this
Ligand-Target Pair
Chymotrypsinogen A


(Bos taurus (bovine))		BDBM50283075
PNG
(CHEMBL269484 | Cyclic-NH2-Glu-Thr -Met-Glu-Tyr-Arg...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](NC(=O)[C@H](N)CCC(=O)NCCCC[C@@H](NC(=O)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCC(O)=O)NC1=O)C(C)C)C(N)=O)[C@@H](C)O
Show InChI InChI=1S/C62H103N19O18S/c1-7-32(4)48-59(98)76-41(21-24-46(87)88)52(91)73-38(13-10-27-70-61(65)66)55(94)79-47(31(2)3)58(97)72-37(50(64)89)12-8-9-26-69-44(84)22-19-36(63)51(90)81-49(33(5)82)60(99)77-42(25-29-100-6)54(93)75-40(20-23-45(85)86)53(92)78-43(30-34-15-17-35(83)18-16-34)57(96)74-39(56(95)80-48)14-11-28-71-62(67)68/h15-18,31-33,36-43,47-49,82-83H,7-14,19-30,63H2,1-6H3,(H2,64,89)(H,69,84)(H,72,97)(H,73,91)(H,74,96)(H,75,93)(H,76,98)(H,77,99)(H,78,92)(H,79,94)(H,80,95)(H,81,90)(H,85,86)(H,87,88)(H4,65,66,70)(H4,67,68,71)/t32-,33+,36+,37+,38-,39+,40+,41+,42-,43-,47+,48-,49+/m0/s1
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 668n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of chymotrypsin at 138 nM

Bioorg Med Chem Lett 4: 2123-2128 (1994)


Article DOI: 10.1016/S0960-894X(01)80114-1
BindingDB Entry DOI: 10.7270/Q2QC03F0
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM39810
PNG
(Acylglycineboronic acid, 7)
Show SMILES OB(O)CNC(=O)COc1ccccc1
Show InChI InChI=1S/C9H12BNO4/c12-9(11-7-10(13)14)6-15-8-4-2-1-3-5-8/h1-5,13-14H,6-7H2,(H,11,12)
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 700n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.

Chem Biol 8: 17-31 (2001)


Article DOI: 10.1016/S1074-5521(00)00052-1
BindingDB Entry DOI: 10.7270/Q2CC0Z3R
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM59246
PNG
(Benzotriazole ester, 14)
Show SMILES CCN(CC)c1ccc(cc1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C18H20N4O/c1-3-21(4-2)15-11-9-14(10-12-15)18(23)13-22-17-8-6-5-7-16(17)19-20-22/h5-12H,3-4,13H2,1-2H3
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 1.00E+3n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.

Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM59249
PNG
(Benzotriazole ester, 17 | acs.jmedchem.1c00409_ST....)
Show SMILES CNc1ccc(cc1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C15H14N4O/c1-16-12-8-6-11(7-9-12)15(20)10-19-14-5-3-2-4-13(14)17-18-19/h2-9,16H,10H2,1H3
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 4.50E+3n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.

Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM39808
PNG
(Acylglycineboronic acid, 3)
Show SMILES OB(O)CNC=O
Show InChI InChI=1S/C2H6BNO3/c5-2-4-1-3(6)7/h2,6-7H,1H2,(H,4,5)
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 4.80E+3n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.

Chem Biol 8: 17-31 (2001)


Article DOI: 10.1016/S1074-5521(00)00052-1
BindingDB Entry DOI: 10.7270/Q2CC0Z3R
More data for this
Ligand-Target Pair
Beta-lactamase


(Staphylococcus aureus)		BDBM50115621
PNG
((2-(thiophen-2-yl)acetamido)methylboronic acid | A...)
Show SMILES OB(O)CNC(=O)Cc1cccs1
Show InChI InChI=1S/C7H10BNO3S/c10-7(9-5-8(11)12)4-6-2-1-3-13-6/h1-3,11-12H,4-5H2,(H,9,10)
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 6.50E+3n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.

Chem Biol 8: 17-31 (2001)


Article DOI: 10.1016/S1074-5521(00)00052-1
BindingDB Entry DOI: 10.7270/Q2CC0Z3R
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM59250
PNG
(Benzotriazole ester, 18 | acs.jmedchem.1c00409_ST....)
Show SMILES CN(C)c1ccc(cc1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C16H16N4O/c1-19(2)13-9-7-12(8-10-13)16(21)11-20-15-6-4-3-5-14(15)17-18-20/h3-10H,11H2,1-2H3
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 6.70E+3n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.

Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Staphylococcus aureus)		BDBM50115620
PNG
(3-(2-Chloro-phenyl)-5-methyl-2,3-dihydro-isoxazole...)
Show SMILES Cc1onc(c1C(=O)NCB(O)O)-c1ccccc1Cl
Show InChI InChI=1S/C12H12BClN2O4/c1-7-10(12(17)15-6-13(18)19)11(16-20-7)8-4-2-3-5-9(8)14/h2-5,18-19H,6H2,1H3,(H,15,17)
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 6.80E+3n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.

Chem Biol 8: 17-31 (2001)


Article DOI: 10.1016/S1074-5521(00)00052-1
BindingDB Entry DOI: 10.7270/Q2CC0Z3R
More data for this
Ligand-Target Pair
Beta-lactamase


(Staphylococcus aureus)		BDBM39809
PNG
(Acylglycineboronic acid, 6)
Show SMILES OB(O)CNC(=O)Cc1ccccc1
Show InChI InChI=1S/C9H12BNO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5,13-14H,6-7H2,(H,11,12)
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 1.38E+4n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.

Chem Biol 8: 17-31 (2001)


Article DOI: 10.1016/S1074-5521(00)00052-1
BindingDB Entry DOI: 10.7270/Q2CC0Z3R
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50202233
PNG
(Acylglycineboronic acid, 5 | CHEMBL227673 | acetam...)
Show SMILES CC(=O)NCB(O)O
Show InChI InChI=1S/C3H8BNO3/c1-3(6)5-2-4(7)8/h7-8H,2H2,1H3,(H,5,6)
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 1.85E+4n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.

Chem Biol 8: 17-31 (2001)


Article DOI: 10.1016/S1074-5521(00)00052-1
BindingDB Entry DOI: 10.7270/Q2CC0Z3R
More data for this
Ligand-Target Pair
Beta-lactamase


(Staphylococcus aureus)		BDBM39808
PNG
(Acylglycineboronic acid, 3)
Show SMILES OB(O)CNC=O
Show InChI InChI=1S/C2H6BNO3/c5-2-4-1-3(6)7/h2,6-7H,1H2,(H,4,5)
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 3.80E+4n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.

Chem Biol 8: 17-31 (2001)


Article DOI: 10.1016/S1074-5521(00)00052-1
BindingDB Entry DOI: 10.7270/Q2CC0Z3R
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM59251
PNG
(Benzotriazole ester, 19)
Show SMILES CNc1ccc(cc1)C(O)Cn1nnc2ccccc12
Show InChI InChI=1S/C15H16N4O/c1-16-12-8-6-11(7-9-12)15(20)10-19-14-5-3-2-4-13(14)17-18-19/h2-9,15-16,20H,10H2,1H3
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>5.00E+4n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.

Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM59252
PNG
(Benzotriazole ester, 20)
Show SMILES CN(C)c1ccc(cc1)C(O)Cn1nnc2ccccc12
Show InChI InChI=1S/C16H18N4O/c1-19(2)13-9-7-12(8-10-13)16(21)11-20-15-6-4-3-5-14(15)17-18-20/h3-10,16,21H,11H2,1-2H3
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>5.00E+4n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.

Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Staphylococcus aureus)		BDBM50202233
PNG
(Acylglycineboronic acid, 5 | CHEMBL227673 | acetam...)
Show SMILES CC(=O)NCB(O)O
Show InChI InChI=1S/C3H8BNO3/c1-3(6)5-2-4(7)8/h7-8H,2H2,1H3,(H,5,6)
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 1.62E+5n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.

Chem Biol 8: 17-31 (2001)


Article DOI: 10.1016/S1074-5521(00)00052-1
BindingDB Entry DOI: 10.7270/Q2CC0Z3R
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM39818
PNG
(Methylboronic Acid)
Show InChI InChI=1S/CH5BO2/c1-2(3)4/h3-4H,1H3
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 1.00E+6n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.

Chem Biol 8: 17-31 (2001)


Article DOI: 10.1016/S1074-5521(00)00052-1
BindingDB Entry DOI: 10.7270/Q2CC0Z3R
More data for this
Ligand-Target Pair
Beta-lactamase


(Staphylococcus aureus)		BDBM39817
PNG
(Boric acid | Boronic Acid)
Show InChI InChI=1S/BH3O3/c2-1(3)4/h2-4H
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 1.50E+6n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.

Chem Biol 8: 17-31 (2001)


Article DOI: 10.1016/S1074-5521(00)00052-1
BindingDB Entry DOI: 10.7270/Q2CC0Z3R
More data for this
Ligand-Target Pair
Beta-lactamase


(Staphylococcus aureus)		BDBM39818
PNG
(Methylboronic Acid)
Show InChI InChI=1S/CH5BO2/c1-2(3)4/h3-4H,1H3
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 2.50E+6n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.

Chem Biol 8: 17-31 (2001)


Article DOI: 10.1016/S1074-5521(00)00052-1
BindingDB Entry DOI: 10.7270/Q2CC0Z3R
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM39817
PNG
(Boric acid | Boronic Acid)
Show InChI InChI=1S/BH3O3/c2-1(3)4/h2-4H
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 2.80E+6n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.

Chem Biol 8: 17-31 (2001)


Article DOI: 10.1016/S1074-5521(00)00052-1
BindingDB Entry DOI: 10.7270/Q2CC0Z3R
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50232913
PNG
(CHEMBL4103350)
Show SMILES N[C@@H](CC(N)=O)C(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
Show InChI InChI=1S/C23H29N5O6S/c24-19(11-22(25)31)23(32)27-7-5-16(6-8-27)26-17-2-1-14-12-28(13-15(14)9-17)35(33,34)21-4-3-18(29)10-20(21)30/h1-4,9-10,16,19,26,29-30H,5-8,11-13,24H2,(H2,25,31)/t19-/m0/s1
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n/an/a 58n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...

J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50232926
PNG
(CHEMBL4080017)
Show SMILES N[C@@H](CC(N)=O)C(=O)N1CC(C1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
Show InChI InChI=1S/C21H25N5O6S/c22-17(7-20(23)29)21(30)25-10-15(11-25)24-14-2-1-12-8-26(9-13(12)5-14)33(31,32)19-4-3-16(27)6-18(19)28/h1-6,15,17,24,27-28H,7-11,22H2,(H2,23,29)/t17-/m0/s1
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n/an/a 65n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...

J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50232920
PNG
(CHEMBL4078432)
Show SMILES N[C@@H](CC(N)=O)C(=O)NCCCNc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
Show InChI InChI=1S/C21H27N5O6S/c22-17(10-20(23)29)21(30)25-7-1-6-24-15-3-2-13-11-26(12-14(13)8-15)33(31,32)19-5-4-16(27)9-18(19)28/h2-5,8-9,17,24,27-28H,1,6-7,10-12,22H2,(H2,23,29)(H,25,30)/t17-/m0/s1
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n/an/a 67n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...

J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50232912
PNG
(CHEMBL4104843)
Show SMILES N[C@@H](CO)C(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
Show InChI InChI=1S/C22H28N4O6S/c23-19(13-27)22(30)25-7-5-16(6-8-25)24-17-2-1-14-11-26(12-15(14)9-17)33(31,32)21-4-3-18(28)10-20(21)29/h1-4,9-10,16,19,24,27-29H,5-8,11-13,23H2/t19-/m0/s1
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n/an/a 68n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...

J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50232924
PNG
(CHEMBL4085424)
Show SMILES N[C@@H](CCC(N)=O)C(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
Show InChI InChI=1S/C24H31N5O6S/c25-20(4-6-23(26)32)24(33)28-9-7-17(8-10-28)27-18-2-1-15-13-29(14-16(15)11-18)36(34,35)22-5-3-19(30)12-21(22)31/h1-3,5,11-12,17,20,27,30-31H,4,6-10,13-14,25H2,(H2,26,32)/t20-/m0/s1
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n/an/a 72n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...

J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50232913
PNG
(CHEMBL4103350)
Show SMILES N[C@@H](CC(N)=O)C(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
Show InChI InChI=1S/C23H29N5O6S/c24-19(11-22(25)31)23(32)27-7-5-16(6-8-27)26-17-2-1-14-12-28(13-15(14)9-17)35(33,34)21-4-3-18(29)10-20(21)30/h1-4,9-10,16,19,26,29-30H,5-8,11-13,24H2,(H2,25,31)/t19-/m0/s1
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n/an/a 81n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 in presence of E1 protein and PDC core E2/E3BP incubated for 10 mins by titration as...

J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50232911
PNG
(CHEMBL4080613)
Show SMILES C[C@H](O)[C@H](N)C(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
Show InChI InChI=1S/C23H30N4O6S/c1-14(28)22(24)23(31)26-8-6-17(7-9-26)25-18-3-2-15-12-27(13-16(15)10-18)34(32,33)21-5-4-19(29)11-20(21)30/h2-5,10-11,14,17,22,25,28-30H,6-9,12-13,24H2,1H3/t14-,22-/m0/s1
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n/an/a 91n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...

J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50232915
PNG
(CHEMBL4066580)
Show SMILES OCC(O)CN1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C22H29N3O6S/c26-14-20(28)13-24-7-5-17(6-8-24)23-18-2-1-15-11-25(12-16(15)9-18)32(30,31)22-4-3-19(27)10-21(22)29/h1-4,9-10,17,20,23,26-29H,5-8,11-14H2
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n/an/a 154n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...

J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50232916
PNG
(CHEMBL4087901)
Show SMILES N[C@@H](CC(N)=O)C(=O)N1CC[C@@H](C1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
Show InChI InChI=1S/C22H27N5O6S/c23-18(9-21(24)30)22(31)26-6-5-16(12-26)25-15-2-1-13-10-27(11-14(13)7-15)34(32,33)20-4-3-17(28)8-19(20)29/h1-4,7-8,16,18,25,28-29H,5-6,9-12,23H2,(H2,24,30)/t16-,18-/m0/s1
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n/an/a 156n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...

J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50232905
PNG
(CHEMBL4091824)
Show SMILES Oc1ccc(c(O)c1)S(=O)(=O)N1Cc2ccc(NC3CCNCC3)cc2C1
Show InChI InChI=1S/C19H23N3O4S/c23-17-3-4-19(18(24)10-17)27(25,26)22-11-13-1-2-16(9-14(13)12-22)21-15-5-7-20-8-6-15/h1-4,9-10,15,20-21,23-24H,5-8,11-12H2
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n/an/a 195n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...

J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50232917
PNG
(CHEMBL4104250)
Show SMILES N[C@@H](CC(N)=O)C(=O)N1CC[C@H](C1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
Show InChI InChI=1S/C22H27N5O6S/c23-18(9-21(24)30)22(31)26-6-5-16(12-26)25-15-2-1-13-10-27(11-14(13)7-15)34(32,33)20-4-3-17(28)8-19(20)29/h1-4,7-8,16,18,25,28-29H,5-6,9-12,23H2,(H2,24,30)/t16-,18+/m1/s1
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n/an/a 221n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...

J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
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