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Compile Data Set for Download or QSAR

Found 1886 hits with Last Name = 'fang' and Initial = 'z'   
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
Muscarinic acetylcholine receptor M1


(Mus musculus)
BDBM50046728
PNG
(1-Methyl-5-(3-methyl-[1,2,4]oxadiazol-5-yl)-1,2,3,...)
Show SMILES CN1CCC=C(C1)c1nc(C)no1 |c:4|
Show InChI InChI=1S/C9H13N3O/c1-7-10-9(13-11-7)8-4-3-5-12(2)6-8/h4H,3,5-6H2,1-2H3
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0.590n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity (low) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma-...


J Med Chem 40: 1230-46 (1997)


Article DOI: 10.1021/jm960467d
BindingDB Entry DOI: 10.7270/Q28916HS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Mus musculus)
BDBM50046728
PNG
(1-Methyl-5-(3-methyl-[1,2,4]oxadiazol-5-yl)-1,2,3,...)
Show SMILES CN1CCC=C(C1)c1nc(C)no1 |c:4|
Show InChI InChI=1S/C9H13N3O/c1-7-10-9(13-11-7)8-4-3-5-12(2)6-8/h4H,3,5-6H2,1-2H3
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1.10n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity of [3H]-(R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the presence of 300 uM GTP-gamma-S


J Med Chem 40: 1230-46 (1997)


Article DOI: 10.1021/jm960467d
BindingDB Entry DOI: 10.7270/Q28916HS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Mus musculus)
BDBM50046723
PNG
(5-(3-Methyl-[1,2,4]oxadiazol-5-yl)-1,4,5,6-tetrahy...)
Show SMILES Cc1noc(n1)C1CNC=NC1 |c:10|
Show InChI InChI=1S/C7H10N4O/c1-5-10-7(12-11-5)6-2-8-4-9-3-6/h4,6H,2-3H2,1H3,(H,8,9)
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2.30n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity (low) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma-...


J Med Chem 40: 1230-46 (1997)


Article DOI: 10.1021/jm960467d
BindingDB Entry DOI: 10.7270/Q28916HS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Mus musculus)
BDBM50046723
PNG
(5-(3-Methyl-[1,2,4]oxadiazol-5-yl)-1,4,5,6-tetrahy...)
Show SMILES Cc1noc(n1)C1CNC=NC1 |c:10|
Show InChI InChI=1S/C7H10N4O/c1-5-10-7(12-11-5)6-2-8-4-9-3-6/h4,6H,2-3H2,1H3,(H,8,9)
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2.5n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity of [3H]-(R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the presence of 300 uM GTP-gamma-S


J Med Chem 40: 1230-46 (1997)


Article DOI: 10.1021/jm960467d
BindingDB Entry DOI: 10.7270/Q28916HS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Mus musculus)
BDBM50039843
PNG
(1,4,5,6-Tetrahydro-pyrimidine-5-carboxylic acid pr...)
Show SMILES O=C(OCC#C)C1CNC=NC1 |c:9|
Show InChI InChI=1S/C8H10N2O2/c1-2-3-12-8(11)7-4-9-6-10-5-7/h1,6-7H,3-5H2,(H,9,10)
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2.90n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity (low) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma-...


J Med Chem 40: 1230-46 (1997)


Article DOI: 10.1021/jm960467d
BindingDB Entry DOI: 10.7270/Q28916HS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Mus musculus)
BDBM46858
PNG
(1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid...)
Show SMILES COC(=O)C1=CCCN(C)C1 |t:4|
Show InChI InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3
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3.30n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity (low) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma-...


J Med Chem 40: 1230-46 (1997)


Article DOI: 10.1021/jm960467d
BindingDB Entry DOI: 10.7270/Q28916HS
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Memphis/1/1971 H3N2))
BDBM50365357
PNG
(CHEMBL4168935)
Show SMILES CCC(CC)O[C@@H]1C=C([C@@H]([C@H](NC(N)=N)[C@H]1NC(C)=O)n1cc(nn1)C(O)CC)C(O)=O |r,c:7|
Show InChI InChI=1S/C20H33N7O5/c1-5-11(6-2)32-15-8-12(19(30)31)18(27-9-13(25-26-27)14(29)7-3)17(24-20(21)22)16(15)23-10(4)28/h8-9,11,14-18,29H,5-7H2,1-4H3,(H,23,28)(H,30,31)(H4,21,22,24)/t14?,15-,16+,17-,18+/m1/s1
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4n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (H3N2) neuraminidase activity


J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Mus musculus)
BDBM46858
PNG
(1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid...)
Show SMILES COC(=O)C1=CCCN(C)C1 |t:4|
Show InChI InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3
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5.5n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity of [3H]-(R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the presence of 300 uM GTP-gamma-S


J Med Chem 40: 1230-46 (1997)


Article DOI: 10.1021/jm960467d
BindingDB Entry DOI: 10.7270/Q28916HS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Mus musculus)
BDBM50057400
PNG
(1,4,5,6-Tetrahydro-pyrimidine-5-carboxylic acid bu...)
Show SMILES CC#CCOC(=O)C1CNC=NC1 |c:10|
Show InChI InChI=1S/C9H12N2O2/c1-2-3-4-13-9(12)8-5-10-7-11-6-8/h7-8H,4-6H2,1H3,(H,10,11)
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9n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity (low) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma-...


J Med Chem 40: 1230-46 (1997)


Article DOI: 10.1021/jm960467d
BindingDB Entry DOI: 10.7270/Q28916HS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Mus musculus)
BDBM50057400
PNG
(1,4,5,6-Tetrahydro-pyrimidine-5-carboxylic acid bu...)
Show SMILES CC#CCOC(=O)C1CNC=NC1 |c:10|
Show InChI InChI=1S/C9H12N2O2/c1-2-3-4-13-9(12)8-5-10-7-11-6-8/h7-8H,4-6H2,1H3,(H,10,11)
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14n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity (high) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma...


J Med Chem 40: 1230-46 (1997)


Article DOI: 10.1021/jm960467d
BindingDB Entry DOI: 10.7270/Q28916HS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Mus musculus)
BDBM50057397
PNG
(1,4,5,6-Tetrahydro-pyrimidine-5-carboxylic acid bu...)
Show SMILES O=C(OCCC#C)C1CNC=NC1 |c:10|
Show InChI InChI=1S/C9H12N2O2/c1-2-3-4-13-9(12)8-5-10-7-11-6-8/h1,7-8H,3-6H2,(H,10,11)
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16n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity (low) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma-...


J Med Chem 40: 1230-46 (1997)


Article DOI: 10.1021/jm960467d
BindingDB Entry DOI: 10.7270/Q28916HS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Mus musculus)
BDBM50057403
PNG
(5-(3-Pent-1-ynyl-[1,2,4]oxadiazol-5-yl)-1,4,5,6-te...)
Show SMILES CCCC#Cc1noc(n1)C1CNC=NC1 |c:14|
Show InChI InChI=1S/C11H14N4O/c1-2-3-4-5-10-14-11(16-15-10)9-6-12-8-13-7-9/h8-9H,2-3,6-7H2,1H3,(H,12,13)
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17n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity (low) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma-...


J Med Chem 40: 1230-46 (1997)


Article DOI: 10.1021/jm960467d
BindingDB Entry DOI: 10.7270/Q28916HS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Mus musculus)
BDBM50057403
PNG
(5-(3-Pent-1-ynyl-[1,2,4]oxadiazol-5-yl)-1,4,5,6-te...)
Show SMILES CCCC#Cc1noc(n1)C1CNC=NC1 |c:14|
Show InChI InChI=1S/C11H14N4O/c1-2-3-4-5-10-14-11(16-15-10)9-6-12-8-13-7-9/h8-9H,2-3,6-7H2,1H3,(H,12,13)
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17.4n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity (low) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma-...


J Med Chem 40: 1230-46 (1997)


Article DOI: 10.1021/jm960467d
BindingDB Entry DOI: 10.7270/Q28916HS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Mus musculus)
BDBM50004656
PNG
((2-Carbamoyloxy-ethyl)-trimethyl-ammonium | (2-Car...)
Show SMILES C[N+](C)(C)CCOC(N)=O
Show InChI InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1
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20n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity (low) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma-...


J Med Chem 40: 1230-46 (1997)


Article DOI: 10.1021/jm960467d
BindingDB Entry DOI: 10.7270/Q28916HS
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Memphis/1/1971 H3N2))
BDBM50365364
PNG
(CHEMBL4161008)
Show SMILES CCC(CC)O[C@@H]1C=C([C@@H]([C@H](N)[C@H]1NC(C)=O)n1cc(nn1)C(O)CC)C(O)=O |r,c:7|
Show InChI InChI=1S/C19H31N5O5/c1-5-11(6-2)29-15-8-12(19(27)28)18(16(20)17(15)21-10(4)25)24-9-13(22-23-24)14(26)7-3/h8-9,11,14-18,26H,5-7,20H2,1-4H3,(H,21,25)(H,27,28)/t14?,15-,16-,17+,18+/m1/s1
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20n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (H3N2) neuraminidase activity


J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Mus musculus)
BDBM50046723
PNG
(5-(3-Methyl-[1,2,4]oxadiazol-5-yl)-1,4,5,6-tetrahy...)
Show SMILES Cc1noc(n1)C1CNC=NC1 |c:10|
Show InChI InChI=1S/C7H10N4O/c1-5-10-7(12-11-5)6-2-8-4-9-3-6/h4,6H,2-3H2,1H3,(H,8,9)
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21n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity (high) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma...


J Med Chem 40: 1230-46 (1997)


Article DOI: 10.1021/jm960467d
BindingDB Entry DOI: 10.7270/Q28916HS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Mus musculus)
BDBM50039839
PNG
(1,4,5,6-Tetrahydro-pyrimidine-5-carboxylic acid me...)
Show SMILES COC(=O)C1CNC=NC1 |c:7|
Show InChI InChI=1S/C6H10N2O2/c1-10-6(9)5-2-7-4-8-3-5/h4-5H,2-3H2,1H3,(H,7,8)
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23.6n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity (low) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma-...


J Med Chem 40: 1230-46 (1997)


Article DOI: 10.1021/jm960467d
BindingDB Entry DOI: 10.7270/Q28916HS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Mus musculus)
BDBM50039839
PNG
(1,4,5,6-Tetrahydro-pyrimidine-5-carboxylic acid me...)
Show SMILES COC(=O)C1CNC=NC1 |c:7|
Show InChI InChI=1S/C6H10N2O2/c1-10-6(9)5-2-7-4-8-3-5/h4-5H,2-3H2,1H3,(H,7,8)
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24n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity (low) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma-...


J Med Chem 40: 1230-46 (1997)


Article DOI: 10.1021/jm960467d
BindingDB Entry DOI: 10.7270/Q28916HS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Mus musculus)
BDBM50057397
PNG
(1,4,5,6-Tetrahydro-pyrimidine-5-carboxylic acid bu...)
Show SMILES O=C(OCCC#C)C1CNC=NC1 |c:10|
Show InChI InChI=1S/C9H12N2O2/c1-2-3-4-13-9(12)8-5-10-7-11-6-8/h1,7-8H,3-6H2,(H,10,11)
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31n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity (high) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma...


J Med Chem 40: 1230-46 (1997)


Article DOI: 10.1021/jm960467d
BindingDB Entry DOI: 10.7270/Q28916HS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Mus musculus)
BDBM50004656
PNG
((2-Carbamoyloxy-ethyl)-trimethyl-ammonium | (2-Car...)
Show SMILES C[N+](C)(C)CCOC(N)=O
Show InChI InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1
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37n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the presence of 300 uM GTP-gamma-S


J Med Chem 40: 1230-46 (1997)


Article DOI: 10.1021/jm960467d
BindingDB Entry DOI: 10.7270/Q28916HS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Mus musculus)
BDBM50039843
PNG
(1,4,5,6-Tetrahydro-pyrimidine-5-carboxylic acid pr...)
Show SMILES O=C(OCC#C)C1CNC=NC1 |c:9|
Show InChI InChI=1S/C8H10N2O2/c1-2-3-12-8(11)7-4-9-6-10-5-7/h1,6-7H,3-5H2,(H,9,10)
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42n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity (high) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma...


J Med Chem 40: 1230-46 (1997)


Article DOI: 10.1021/jm960467d
BindingDB Entry DOI: 10.7270/Q28916HS
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50405961
PNG
(CHEMBL57787)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1C(C)=C
Show InChI InChI=1S/C16H20N4O2/c1-9(2)14-12(21-3)6-10(7-13(14)22-4)5-11-8-19-16(18)20-15(11)17/h6-8H,1,5H2,2-4H3,(H4,17,18,19,20)
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46n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase


J Med Chem 32: 1895-905 (1989)


BindingDB Entry DOI: 10.7270/Q2QR4ZB9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50029763
PNG
(5-(3,5-Diethoxy-4-pyrrol-1-yl-benzyl)-pyrimidine-2...)
Show SMILES CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1
Show InChI InChI=1S/C19H23N5O2/c1-3-25-15-10-13(9-14-12-22-19(21)23-18(14)20)11-16(26-4-2)17(15)24-7-5-6-8-24/h5-8,10-12H,3-4,9H2,1-2H3,(H4,20,21,22,23)
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47n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase


J Med Chem 32: 1895-905 (1989)


BindingDB Entry DOI: 10.7270/Q2QR4ZB9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50027970
PNG
(5-(4-Bromo-3,5-dimethoxy-benzyl)-pyrimidine-2,4-di...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br
Show InChI InChI=1S/C13H15BrN4O2/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15/h4-6H,3H2,1-2H3,(H4,15,16,17,18)
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52n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase


J Med Chem 32: 1895-905 (1989)


BindingDB Entry DOI: 10.7270/Q2QR4ZB9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50405997
PNG
(METIOPRIM)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1SC
Show InChI InChI=1S/C14H18N4O2S/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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56n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase


J Med Chem 32: 1895-905 (1989)


BindingDB Entry DOI: 10.7270/Q2QR4ZB9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50405977
PNG
(CHEMBL277391)
Show SMILES COc1ccc(Cc2cnc(N)nc2N)cc1C(F)(F)F
Show InChI InChI=1S/C13H13F3N4O/c1-21-10-3-2-7(5-9(10)13(14,15)16)4-8-6-19-12(18)20-11(8)17/h2-3,5-6H,4H2,1H3,(H4,17,18,19,20)
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79n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase


J Med Chem 32: 1895-905 (1989)


BindingDB Entry DOI: 10.7270/Q2QR4ZB9
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50365357
PNG
(CHEMBL4168935)
Show SMILES CCC(CC)O[C@@H]1C=C([C@@H]([C@H](NC(N)=N)[C@H]1NC(C)=O)n1cc(nn1)C(O)CC)C(O)=O |r,c:7|
Show InChI InChI=1S/C20H33N7O5/c1-5-11(6-2)32-15-8-12(19(30)31)18(27-9-13(25-26-27)14(29)7-3)17(24-20(21)22)16(15)23-10(4)28/h8-9,11,14-18,29H,5-7H2,1-4H3,(H,23,28)(H,30,31)(H4,21,22,24)/t14?,15-,16+,17-,18+/m1/s1
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>100n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (H1N1) neuraminidase activity


J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50365364
PNG
(CHEMBL4161008)
Show SMILES CCC(CC)O[C@@H]1C=C([C@@H]([C@H](N)[C@H]1NC(C)=O)n1cc(nn1)C(O)CC)C(O)=O |r,c:7|
Show InChI InChI=1S/C19H31N5O5/c1-5-11(6-2)29-15-8-12(19(27)28)18(16(20)17(15)21-10(4)25)24-9-13(22-23-24)14(26)7-3/h8-9,11,14-18,26H,5-7,20H2,1-4H3,(H,21,25)(H,27,28)/t14?,15-,16-,17+,18+/m1/s1
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>100n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (H1N1) neuraminidase activity


J Med Chem 61: 6379-6397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00929
BindingDB Entry DOI: 10.7270/Q2H41V0C
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50138691
PNG
(5-(3,4-Dimethoxy-benzyl)-pyrimidine-2,4-diamine | ...)
Show SMILES COc1ccc(Cc2cnc(N)nc2N)cc1OC
Show InChI InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)
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120n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase


J Med Chem 32: 1895-905 (1989)


BindingDB Entry DOI: 10.7270/Q2QR4ZB9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50138699
PNG
(5-(3-(benzyloxy)-4-methoxybenzyl)pyrimidine-2,4-di...)
Show SMILES COc1ccc(Cc2cnc(N)nc2N)cc1OCc1ccccc1
Show InChI InChI=1S/C19H20N4O2/c1-24-16-8-7-14(9-15-11-22-19(21)23-18(15)20)10-17(16)25-12-13-5-3-2-4-6-13/h2-8,10-11H,9,12H2,1H3,(H4,20,21,22,23)
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123n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase


J Med Chem 32: 1895-905 (1989)


BindingDB Entry DOI: 10.7270/Q2QR4ZB9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50405501
PNG
(CHEMBL57582)
Show SMILES CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1CC
Show InChI InChI=1S/C17H24N4/c1-4-12-7-11(8-13(5-2)15(12)6-3)9-14-10-20-17(19)21-16(14)18/h7-8,10H,4-6,9H2,1-3H3,(H4,18,19,20,21)
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132n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase


J Med Chem 32: 1895-905 (1989)


BindingDB Entry DOI: 10.7270/Q2QR4ZB9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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132n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase


J Med Chem 32: 1895-905 (1989)


BindingDB Entry DOI: 10.7270/Q2QR4ZB9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50405988
PNG
(CHEMBL57343)
Show SMILES CCc1cc(Cc2cnc(N)nc2N)cc(NC(C)=O)c1CO
Show InChI InChI=1S/C16H21N5O2/c1-3-11-4-10(5-12-7-19-16(18)21-15(12)17)6-14(13(11)8-22)20-9(2)23/h4,6-7,22H,3,5,8H2,1-2H3,(H,20,23)(H4,17,18,19,21)
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151n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase


J Med Chem 32: 1895-905 (1989)


BindingDB Entry DOI: 10.7270/Q2QR4ZB9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50405979
PNG
(CHEMBL53516)
Show SMILES CCc1cc(Cc2cnc(N)nc2N)cc(CO)c1CO
Show InChI InChI=1S/C15H20N4O2/c1-2-10-3-9(5-12(7-20)13(10)8-21)4-11-6-18-15(17)19-14(11)16/h3,5-6,20-21H,2,4,7-8H2,1H3,(H4,16,17,18,19)
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195n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase


J Med Chem 32: 1895-905 (1989)


BindingDB Entry DOI: 10.7270/Q2QR4ZB9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50405996
PNG
(CHEMBL29712)
Show SMILES Nc1ncc(Cc2cccc(I)c2)c(N)n1
Show InChI InChI=1S/C11H11IN4/c12-9-3-1-2-7(5-9)4-8-6-15-11(14)16-10(8)13/h1-3,5-6H,4H2,(H4,13,14,15,16)
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214n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase


J Med Chem 32: 1895-905 (1989)


BindingDB Entry DOI: 10.7270/Q2QR4ZB9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50405998
PNG
(CHEMBL300114)
Show SMILES COc1ccc(Cc2cnc(N)nc2N)cc1OS(C)(=O)=O
Show InChI InChI=1S/C13H16N4O4S/c1-20-10-4-3-8(6-11(10)21-22(2,18)19)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)
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214n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase


J Med Chem 32: 1895-905 (1989)


BindingDB Entry DOI: 10.7270/Q2QR4ZB9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50405991
PNG
(CHEMBL301089)
Show SMILES COc1ccc(Cc2cnc(N)nc2N)cc1O
Show InChI InChI=1S/C12H14N4O2/c1-18-10-3-2-7(5-9(10)17)4-8-6-15-12(14)16-11(8)13/h2-3,5-6,17H,4H2,1H3,(H4,13,14,15,16)
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257n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase


J Med Chem 32: 1895-905 (1989)


BindingDB Entry DOI: 10.7270/Q2QR4ZB9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50405967
PNG
(CHEMBL56757)
Show SMILES COCCOc1ccc(Cc2cnc(N)nc2N)cc1OC
Show InChI InChI=1S/C15H20N4O3/c1-20-5-6-22-12-4-3-10(8-13(12)21-2)7-11-9-18-15(17)19-14(11)16/h3-4,8-9H,5-7H2,1-2H3,(H4,16,17,18,19)
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288n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase


J Med Chem 32: 1895-905 (1989)


BindingDB Entry DOI: 10.7270/Q2QR4ZB9
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4D


(Homo sapiens (Human))
BDBM50574750
PNG
(CHEMBL4850758)
Show SMILES CC(C)(C)OC(=O)N[C@@H]1CCN(C1)C(c1ccc(cc1)-c1ccncc1)c1cc2OCOc2cc1O |r|
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293n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed inhibition of human KDM4D expressed in Escherichia coli BL21(DE3) using H3(1-21)K9me3 peptide and varying concentrations of 2-OG as substrate p...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113662
BindingDB Entry DOI: 10.7270/Q24T6P5X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50405958
PNG
(CHEMBL31402)
Show SMILES COCCOc1ccc(Cc2cnc(N)nc2N)cc1OCCOC
Show InChI InChI=1S/C17H24N4O4/c1-22-5-7-24-14-4-3-12(10-15(14)25-8-6-23-2)9-13-11-20-17(19)21-16(13)18/h3-4,10-11H,5-9H2,1-2H3,(H4,18,19,20,21)
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309n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase


J Med Chem 32: 1895-905 (1989)


BindingDB Entry DOI: 10.7270/Q2QR4ZB9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50110758
PNG
(5-(4-(benzyloxy)-3-ethoxybenzyl)pyrimidine-2,4-dia...)
Show SMILES CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1
Show InChI InChI=1S/C20H22N4O2/c1-2-25-18-11-15(10-16-12-23-20(22)24-19(16)21)8-9-17(18)26-13-14-6-4-3-5-7-14/h3-9,11-12H,2,10,13H2,1H3,(H4,21,22,23,24)
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309n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase


J Med Chem 32: 1895-905 (1989)


BindingDB Entry DOI: 10.7270/Q2QR4ZB9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50405969
PNG
(CHEMBL57160)
Show SMILES CCCCCCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC
Show InChI InChI=1S/C20H30N4O2/c1-3-4-5-6-7-8-11-26-18-13-15(9-10-17(18)25-2)12-16-14-23-20(22)24-19(16)21/h9-10,13-14H,3-8,11-12H2,1-2H3,(H4,21,22,23,24)
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316n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase


J Med Chem 32: 1895-905 (1989)


BindingDB Entry DOI: 10.7270/Q2QR4ZB9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50110776
PNG
(5-(4-(benzyloxy)-3-methoxybenzyl)pyrimidine-2,4-di...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1
Show InChI InChI=1S/C19H20N4O2/c1-24-17-10-14(9-15-11-22-19(21)23-18(15)20)7-8-16(17)25-12-13-5-3-2-4-6-13/h2-8,10-11H,9,12H2,1H3,(H4,20,21,22,23)
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316n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase


J Med Chem 32: 1895-905 (1989)


BindingDB Entry DOI: 10.7270/Q2QR4ZB9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50405964
PNG
(CHEMBL298955)
Show SMILES CS(=O)(=O)Oc1ccc(Cc2cnc(N)nc2N)cc1
Show InChI InChI=1S/C12H14N4O3S/c1-20(17,18)19-10-4-2-8(3-5-10)6-9-7-15-12(14)16-11(9)13/h2-5,7H,6H2,1H3,(H4,13,14,15,16)
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324n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase


J Med Chem 32: 1895-905 (1989)


BindingDB Entry DOI: 10.7270/Q2QR4ZB9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50405971
PNG
(CHEMBL59369)
Show SMILES COc1cc(Cc2cnc(N)nc2N)ccc1O
Show InChI InChI=1S/C12H14N4O2/c1-18-10-5-7(2-3-9(10)17)4-8-6-15-12(14)16-11(8)13/h2-3,5-6,17H,4H2,1H3,(H4,13,14,15,16)
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339n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase


J Med Chem 32: 1895-905 (1989)


BindingDB Entry DOI: 10.7270/Q2QR4ZB9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50405954
PNG
(ADITOPRIM)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N(C)C
Show InChI InChI=1S/C15H21N5O2/c1-20(2)13-11(21-3)6-9(7-12(13)22-4)5-10-8-18-15(17)19-14(10)16/h6-8H,5H2,1-4H3,(H4,16,17,18,19)
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355n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase


J Med Chem 32: 1895-905 (1989)


BindingDB Entry DOI: 10.7270/Q2QR4ZB9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Mus musculus)
BDBM50039839
PNG
(1,4,5,6-Tetrahydro-pyrimidine-5-carboxylic acid me...)
Show SMILES COC(=O)C1CNC=NC1 |c:7|
Show InChI InChI=1S/C6H10N2O2/c1-10-6(9)5-2-7-4-8-3-5/h4-5H,2-3H2,1H3,(H,7,8)
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PubMed
359n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity (high) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma...


J Med Chem 40: 1230-46 (1997)


Article DOI: 10.1021/jm960467d
BindingDB Entry DOI: 10.7270/Q28916HS
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50405956
PNG
(CHEMBL57383)
Show SMILES COc1cc(Cc2cnc(N)nc2N)ccc1OS(C)(=O)=O
Show InChI InChI=1S/C13H16N4O4S/c1-20-11-6-8(3-4-10(11)21-22(2,18)19)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)
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363n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase


J Med Chem 32: 1895-905 (1989)


BindingDB Entry DOI: 10.7270/Q2QR4ZB9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50405965
PNG
(CHEMBL287241)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1
Show InChI InChI=1S/C13H16N4O2/c1-18-10-4-8(5-11(6-10)19-2)3-9-7-16-13(15)17-12(9)14/h4-7H,3H2,1-2H3,(H4,14,15,16,17)
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380n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase


J Med Chem 32: 1895-905 (1989)


BindingDB Entry DOI: 10.7270/Q2QR4ZB9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50405989
PNG
(CHEMBL60913)
Show SMILES CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1
Show InChI InChI=1S/C15H20N4O2/c1-3-20-12-6-10(7-13(8-12)21-4-2)5-11-9-18-15(17)19-14(11)16/h6-9H,3-5H2,1-2H3,(H4,16,17,18,19)
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389n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase


J Med Chem 32: 1895-905 (1989)


BindingDB Entry DOI: 10.7270/Q2QR4ZB9
More data for this
Ligand-Target Pair
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