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PubMed code 30295487

Compile data set for download or QSAR
Found 18 hits of Enzyme Inhibition Constant Data   
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
Albumin


(Homo sapiens (Human))		BDBM50517250
PNG
(CHEMBL4554026)
Show SMILES CC(=O)CC(c1ccc(I)cc1)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C19H15IO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3
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 3.30E+3n/an/an/an/an/an/an/an/a



Lavis

Curated by ChEMBL


Assay Description
Binding affinity to human serum albumin assessed as inhibition constant by NMR spectroscopy

J Med Chem 62: 2218-2244 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01210
BindingDB Entry DOI: 10.7270/Q2BP065B
More data for this
Ligand-Target Pair
Albumin


(Homo sapiens (Human))		BDBM50517250
PNG
(CHEMBL4554026)
Show SMILES CC(=O)CC(c1ccc(I)cc1)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C19H15IO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3
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 3.30E+3n/an/an/an/an/an/an/an/a



Lavis

Curated by ChEMBL


Assay Description
Binding affinity to human serum albumin by fluorescence-based assay

J Med Chem 62: 2218-2244 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01210
BindingDB Entry DOI: 10.7270/Q2BP065B
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM50236213
PNG
(2-(3-Benzylureido)Benzoic Acid | CHEMBL561499)
Show SMILES OC(=O)c1ccccc1NC(=O)NCc1ccccc1
Show InChI InChI=1S/C15H14N2O3/c18-14(19)12-8-4-5-9-13(12)17-15(20)16-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19)(H2,16,17,20)
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 5.00E+5n/an/an/an/an/an/an/an/a



Lavis

Curated by ChEMBL


Assay Description
Binding affinity to factor D (unknown origin) by 19F-NMR spectroscopy

J Med Chem 62: 2218-2244 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01210
BindingDB Entry DOI: 10.7270/Q2BP065B
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Complement factor D


(Homo sapiens (Human))		BDBM50236214
PNG
(CHEMBL4089211)
Show SMILES OC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C1CC1c1ccccc1
Show InChI InChI=1S/C19H15FN2O3/c20-11-6-7-15-14(8-11)16(17(21-15)19(24)25)22-18(23)13-9-12(13)10-4-2-1-3-5-10/h1-8,12-13,21H,9H2,(H,22,23)(H,24,25)
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 5.00E+5n/an/an/an/an/an/an/an/a



Lavis

Curated by ChEMBL


Assay Description
Binding affinity to factor D (unknown origin) by 19F-NMR spectroscopy

J Med Chem 62: 2218-2244 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01210
BindingDB Entry DOI: 10.7270/Q2BP065B
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Phosphopantetheine adenylyltransferase


(Escherichia coli)		BDBM50517256
PNG
(CHEMBL4446301)
Show SMILES OC(=O)c1cc2[nH]c3ccc(Br)cc3c(=O)n2n1
Show InChI InChI=1S/C11H6BrN3O3/c12-5-1-2-7-6(3-5)10(16)15-9(13-7)4-8(14-15)11(17)18/h1-4,13H,(H,17,18)
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n/an/a 6.20E+3n/an/an/an/an/an/a



Lavis

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli PPAT after 5 mins by reverse ATP-generating-luciferase assay

J Med Chem 62: 2218-2244 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01210
BindingDB Entry DOI: 10.7270/Q2BP065B
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM203865
PNG
(Methyl (S)-2-((2-((3-(trifluoromethoxy)phenyl)carb...)
Show SMILES COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1
Show InChI InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



Lavis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human factor D expressed in Escherichia coli using Z-Lys-thiobenzyl as substrate after 1 hr by spectrofluorimetry

J Med Chem 62: 2218-2244 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01210
BindingDB Entry DOI: 10.7270/Q2BP065B
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Phosphopantetheine adenylyltransferase


(Escherichia coli)		BDBM50517257
PNG
(CHEMBL4584904)
Show SMILES FC(F)(F)C(=O)NCCOc1cccc(Cl)c1
Show InChI InChI=1S/C10H9ClF3NO2/c11-7-2-1-3-8(6-7)17-5-4-15-9(16)10(12,13)14/h1-3,6H,4-5H2,(H,15,16)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Lavis

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli PPAT after 5 mins by reverse ATP-generating-luciferase assay

J Med Chem 62: 2218-2244 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01210
BindingDB Entry DOI: 10.7270/Q2BP065B
More data for this
Ligand-Target Pair
Phosphopantetheine adenylyltransferase


(Escherichia coli)		BDBM50517254
PNG
(CHEMBL4553617)
Show SMILES COc1ccc2nc(oc(=O)c2c1)C(F)(F)F
Show InChI InChI=1S/C10H6F3NO3/c1-16-5-2-3-7-6(4-5)8(15)17-9(14-7)10(11,12)13/h2-4H,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Lavis

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli PPAT after 5 mins by reverse ATP-generating-luciferase assay

J Med Chem 62: 2218-2244 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01210
BindingDB Entry DOI: 10.7270/Q2BP065B
More data for this
Ligand-Target Pair
Albumin


(Homo sapiens (Human))		BDBM50517249
PNG
(CHEMBL3244575)
Show SMILES OC(=O)c1cccc(F)c1O
Show InChI InChI=1S/C7H5FO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)
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n/an/an/a 4.18E+4n/an/an/an/an/a



Lavis

Curated by ChEMBL


Assay Description
Binding affinity to human serum albumin by NMR spectroscopy

J Med Chem 62: 2218-2244 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01210
BindingDB Entry DOI: 10.7270/Q2BP065B
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 4 group A member 2


(Homo sapiens (Human))		BDBM50131433
PNG
(4-(2-(4-(1-(4-fluorobenzyl)-1H-benzo[d]imidazol-2-...)
Show SMILES Oc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C27H29FN4O/c28-22-9-5-21(6-10-22)19-32-26-4-2-1-3-25(26)30-27(32)29-23-14-17-31(18-15-23)16-13-20-7-11-24(33)12-8-20/h1-12,23,33H,13-19H2,(H,29,30)
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n/an/an/a 2.00E+4n/an/an/an/an/a



Lavis

Curated by ChEMBL


Assay Description
Binding affinity to Nurr1 (unknown origin) by 1H-STD-NMR spectroscopy

J Med Chem 62: 2218-2244 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01210
BindingDB Entry DOI: 10.7270/Q2BP065B
More data for this
Ligand-Target Pair
CD209 antigen


(Homo sapiens (Human))		BDBM50517251
PNG
(CHEMBL1503347)
Show SMILES COc1ccccc1N1CCN(CC1)C(=O)c1ccc2NC(CSCc3ccccc3C)C(=O)Nc2c1
Show InChI InChI=1S/C29H32N4O3S/c1-20-7-3-4-8-22(20)18-37-19-25-28(34)31-24-17-21(11-12-23(24)30-25)29(35)33-15-13-32(14-16-33)26-9-5-6-10-27(26)36-2/h3-12,17,25,30H,13-16,18-19H2,1-2H3,(H,31,34)
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n/an/an/a 2.00E+3n/an/an/an/an/a



Lavis

Curated by ChEMBL


Assay Description
Binding affinity to human DC-SIGN ECD expressed in Escherichia coli BL21(DE3) after 1 hr by Man-Fl-BSA assay

J Med Chem 62: 2218-2244 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01210
BindingDB Entry DOI: 10.7270/Q2BP065B
More data for this
Ligand-Target Pair
Bifunctional UDP-N-acetylglucosamine 2-epimerase/N-acetylmannosamine kinase


(Homo sapiens)		BDBM50517252
PNG
(CHEMBL4457121)
Show SMILES OC(=O)c1cc(ccn1)C(F)(F)F
Show InChI InChI=1S/C7H4F3NO2/c8-7(9,10)4-1-2-11-5(3-4)6(12)13/h1-3H,(H,12,13)
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n/an/an/a 9.00E+5n/an/an/an/an/a



Lavis

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged human MNK expressed in Escherichia coli BL21(DE3) in presence of ATP by 9F-NMR spectroscopy analysis

J Med Chem 62: 2218-2244 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01210
BindingDB Entry DOI: 10.7270/Q2BP065B
More data for this
Ligand-Target Pair
CD209 antigen


(Homo sapiens (Human))		BDBM108233
PNG
(1‐[2‐(trifluoromethyl)phenyl]piperazin...)
Show SMILES FC(F)(F)c1ccccc1N1CCNCC1
Show InChI InChI=1S/C11H13F3N2/c12-11(13,14)9-3-1-2-4-10(9)16-7-5-15-6-8-16/h1-4,15H,5-8H2
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n/an/an/a 2.60E+6n/an/an/an/an/a



Lavis

Curated by ChEMBL


Assay Description
Binding affinity to human DC-SIGN ECD expressed in Escherichia coli BL21(DE3) after 1 hr by Man-Fl-BSA assay

J Med Chem 62: 2218-2244 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01210
BindingDB Entry DOI: 10.7270/Q2BP065B
More data for this
Ligand-Target Pair
CD209 antigen


(Homo sapiens (Human))		BDBM50517255
PNG
(CHEMBL4442395)
Show SMILES Fc1ccc2NC(=O)COc2c1
Show InChI InChI=1S/C8H6FNO2/c9-5-1-2-6-7(3-5)12-4-8(11)10-6/h1-3H,4H2,(H,10,11)
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n/an/an/a 2.10E+6n/an/an/an/an/a



Lavis

Curated by ChEMBL


Assay Description
Binding affinity to human DC-SIGN ECD expressed in Escherichia coli BL21(DE3) after 1 hr by Man-Fl-BSA assay

J Med Chem 62: 2218-2244 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01210
BindingDB Entry DOI: 10.7270/Q2BP065B
More data for this
Ligand-Target Pair
Bifunctional UDP-N-acetylglucosamine 2-epimerase/N-acetylmannosamine kinase


(Homo sapiens)		BDBM50517253
PNG
(CHEMBL4435406)
Show SMILES OC(=O)c1cccc(n1)C(=O)N1CCCC1
Show InChI InChI=1S/C11H12N2O3/c14-10(13-6-1-2-7-13)8-4-3-5-9(12-8)11(15)16/h3-5H,1-2,6-7H2,(H,15,16)
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n/an/an/a 8.00E+4n/an/an/an/an/a



Lavis

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged human MNK expressed in Escherichia coli BL21(DE3) in presence of ATP by 9F-NMR spectroscopy analysis

J Med Chem 62: 2218-2244 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01210
BindingDB Entry DOI: 10.7270/Q2BP065B
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 4 group A member 2


(Homo sapiens (Human))		BDBM50117925
PNG
(1-(4-fluorobenzyl)-N-(piperidin-4-yl)-1H-benzo[d]i...)
Show SMILES Fc1ccc(Cn2c(NC3CCNCC3)nc3ccccc23)cc1
Show InChI InChI=1S/C19H21FN4/c20-15-7-5-14(6-8-15)13-24-18-4-2-1-3-17(18)23-19(24)22-16-9-11-21-12-10-16/h1-8,16,21H,9-13H2,(H,22,23)
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n/an/an/a 1.00E+5n/an/an/an/an/a



Lavis

Curated by ChEMBL


Assay Description
Binding affinity to Nurr1 (unknown origin) by 1H-STD-NMR spectroscopy

J Med Chem 62: 2218-2244 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01210
BindingDB Entry DOI: 10.7270/Q2BP065B
More data for this
Ligand-Target Pair
Albumin


(Homo sapiens (Human))		BDBM50517249
PNG
(CHEMBL3244575)
Show SMILES OC(=O)c1cccc(F)c1O
Show InChI InChI=1S/C7H5FO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)
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n/an/an/a 4.10E+4n/an/an/an/an/a



Lavis

Curated by ChEMBL


Assay Description
Binding affinity to human serum albumin by ITC

J Med Chem 62: 2218-2244 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01210
BindingDB Entry DOI: 10.7270/Q2BP065B
More data for this
Ligand-Target Pair
CD209 antigen


(Homo sapiens (Human))		BDBM50004316
PNG
((4-Fluoro-phenyl)-piperidin-4-yl-methanone | (4-fl...)
Show SMILES Fc1ccc(cc1)C(=O)C1CCNCC1
Show InChI InChI=1S/C12H14FNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-4,10,14H,5-8H2
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n/an/an/a 2.20E+6n/an/an/an/an/a



Lavis

Curated by ChEMBL


Assay Description
Binding affinity to human DC-SIGN ECD expressed in Escherichia coli BL21(DE3) after 1 hr by Man-Fl-BSA assay

J Med Chem 62: 2218-2244 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01210
BindingDB Entry DOI: 10.7270/Q2BP065B
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%