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Compile Data Set for Download or QSAR

Found 16 hits with Last Name = 'liu' and Initial = 'mc'   
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
Cytidine deaminase (CDA)


(Homo sapiens (Human))
BDBM50087289
PNG
(1-beta-D-Arabinofuranosylcytosine | 4-Amino-1-beta...)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 |r|
Show InChI InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1
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1.90E+5n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibitory constant was measured on cytidine/deoxycytidine deaminase


J Med Chem 34: 2607-15 (1991)


BindingDB Entry DOI: 10.7270/Q23F4Q8T
More data for this
Ligand-Target Pair
Cytidine deaminase (CDA)


(Homo sapiens (Human))
BDBM50007155
PNG
(4-Amino-1-(3-hydroxy-5-hydroxymethyl-4-methylene-t...)
Show SMILES Nc1ccn(C2OC(CO)C(=C)C2O)c(=O)n1
Show InChI InChI=1S/C10H13N3O4/c1-5-6(4-14)17-9(8(5)15)13-3-2-7(11)12-10(13)16/h2-3,6,8-9,14-15H,1,4H2,(H2,11,12,16)
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1.60E+6n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibitory constant was measured on cytidine/deoxycytidine deaminase


J Med Chem 34: 2607-15 (1991)


BindingDB Entry DOI: 10.7270/Q23F4Q8T
More data for this
Ligand-Target Pair
Cytidine deaminase (CDA)


(Homo sapiens (Human))
BDBM50421893
PNG
(CHEMBL10128)
Show SMILES Nc1ccn(C2O[C@H](CO)[C@H](O)C2=C)c(=O)n1
Show InChI InChI=1S/C10H13N3O4/c1-5-8(15)6(4-14)17-9(5)13-3-2-7(11)12-10(13)16/h2-3,6,8-9,14-15H,1,4H2,(H2,11,12,16)/t6-,8-,9?/m1/s1
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7.69E+6n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibitory constant was measured on cytidine/deoxycytidine deaminase


J Med Chem 34: 2607-15 (1991)


BindingDB Entry DOI: 10.7270/Q23F4Q8T
More data for this
Ligand-Target Pair
Cytidine deaminase (CDA)


(Homo sapiens (Human))
BDBM50007156
PNG
(4-Amino-5-fluoro-1-(4-hydroxy-5-hydroxymethyl-3-me...)
Show SMILES Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](CO)[C@@H](O)C1=C |r|
Show InChI InChI=1S/C10H12FN3O4/c1-4-7(16)6(3-15)18-9(4)14-2-5(11)8(12)13-10(14)17/h2,6-7,9,15-16H,1,3H2,(H2,12,13,17)
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2.51E+7n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibitory constant was measured on cytidine/deoxycytidine deaminase


J Med Chem 34: 2607-15 (1991)


BindingDB Entry DOI: 10.7270/Q23F4Q8T
More data for this
Ligand-Target Pair
Ribonucleoside-diphosphate reductase subunit M2


(Homo sapiens (Human))
BDBM50051772
PNG
((Z)-N'-(5-amino-6-formylpyridin-2-yl)carbamohydraz...)
Show SMILES NC(=S)NNc1ccc(N)c(C=O)n1
Show InChI InChI=1S/C7H9N5OS/c8-4-1-2-6(10-5(4)3-13)11-12-7(9)14/h1-3H,8H2,(H,10,11)(H3,9,12,14)
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n/an/a 820n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibitory activity against CDP reductase.


J Med Chem 39: 2586-93 (1996)


Article DOI: 10.1021/jm9600454
BindingDB Entry DOI: 10.7270/Q2KS6QN9
More data for this
Ligand-Target Pair
Ribonucleoside-diphosphate reductase subunit M2


(Homo sapiens (Human))
BDBM50051768
PNG
((1Z,N'E)-N'-((3-(methylamino)pyridin-2-yl)methylen...)
Show SMILES CNc1cccnc1C=NNC(N)=S |w:8.8|
Show InChI InChI=1S/C8H11N5S/c1-10-6-3-2-4-11-7(6)5-12-13-8(9)14/h2-5,10H,1H3,(H3,9,13,14)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibitory activity against CDP reductase.


J Med Chem 39: 2586-93 (1996)


Article DOI: 10.1021/jm9600454
BindingDB Entry DOI: 10.7270/Q2KS6QN9
More data for this
Ligand-Target Pair
Ribonucleoside-diphosphate reductase subunit M2


(Homo sapiens (Human))
BDBM50051776
PNG
((1Z,N'E)-N'-((5-(ethylamino)pyridin-2-yl)methylene...)
Show SMILES CCNc1ccc(C=NNC(N)=S)nc1 |w:7.6|
Show InChI InChI=1S/C9H13N5S/c1-2-11-7-3-4-8(12-5-7)6-13-14-9(10)15/h3-6,11H,2H2,1H3,(H3,10,14,15)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibitory activity against CDP reductase.


J Med Chem 39: 2586-93 (1996)


Article DOI: 10.1021/jm9600454
BindingDB Entry DOI: 10.7270/Q2KS6QN9
More data for this
Ligand-Target Pair
Ribonucleoside-diphosphate reductase subunit M2


(Homo sapiens (Human))
BDBM50051769
PNG
((1Z,N'E)-N'-((5-(methylamino)pyridin-2-yl)methylen...)
Show SMILES CNc1ccc(C=NNC(N)=S)nc1 |w:6.5|
Show InChI InChI=1S/C8H11N5S/c1-10-6-2-3-7(11-4-6)5-12-13-8(9)14/h2-5,10H,1H3,(H3,9,13,14)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibitory activity against CDP reductase.


J Med Chem 39: 2586-93 (1996)


Article DOI: 10.1021/jm9600454
BindingDB Entry DOI: 10.7270/Q2KS6QN9
More data for this
Ligand-Target Pair
Ribonucleoside-diphosphate reductase subunit M2


(Homo sapiens (Human))
BDBM50051767
PNG
((1Z,N'E)-N'-((5-(propylamino)pyridin-2-yl)methylen...)
Show SMILES CCCNc1ccc(C=NNC(N)=S)nc1 |w:8.7|
Show InChI InChI=1S/C10H15N5S/c1-2-5-12-8-3-4-9(13-6-8)7-14-15-10(11)16/h3-4,6-7,12H,2,5H2,1H3,(H3,11,15,16)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibitory activity against CDP reductase.


J Med Chem 39: 2586-93 (1996)


Article DOI: 10.1021/jm9600454
BindingDB Entry DOI: 10.7270/Q2KS6QN9
More data for this
Ligand-Target Pair
Ribonucleoside-diphosphate reductase subunit M2


(Homo sapiens (Human))
BDBM50051775
PNG
((1Z,N'E)-N'-((5-(allylamino)pyridin-2-yl)methylene...)
Show SMILES NC(=S)NN=Cc1ccc(NCC=C)cn1 |w:5.5|
Show InChI InChI=1S/C10H13N5S/c1-2-5-12-8-3-4-9(13-6-8)7-14-15-10(11)16/h2-4,6-7,12H,1,5H2,(H3,11,15,16)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibitory activity against CDP reductase.


J Med Chem 39: 2586-93 (1996)


Article DOI: 10.1021/jm9600454
BindingDB Entry DOI: 10.7270/Q2KS6QN9
More data for this
Ligand-Target Pair
Ribonucleoside-diphosphate reductase subunit M2


(Homo sapiens (Human))
BDBM50051774
PNG
((1Z,N'E)-N'-((3-(allylamino)pyridin-2-yl)methylene...)
Show SMILES NC(=S)NN=Cc1ncccc1NCC=C |w:5.5|
Show InChI InChI=1S/C10H13N5S/c1-2-5-12-8-4-3-6-13-9(8)7-14-15-10(11)16/h2-4,6-7,12H,1,5H2,(H3,11,15,16)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibitory activity against CDP reductase.


J Med Chem 39: 2586-93 (1996)


Article DOI: 10.1021/jm9600454
BindingDB Entry DOI: 10.7270/Q2KS6QN9
More data for this
Ligand-Target Pair
Ribonucleoside-diphosphate reductase subunit M2


(Homo sapiens (Human))
BDBM50051766
PNG
((1Z,N'E)-N'-((5-(butylamino)pyridin-2-yl)methylene...)
Show SMILES CCCCNc1ccc(C=NNC(N)=S)nc1 |w:9.8|
Show InChI InChI=1S/C11H17N5S/c1-2-3-6-13-9-4-5-10(14-7-9)8-15-16-11(12)17/h4-5,7-8,13H,2-3,6H2,1H3,(H3,12,16,17)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibitory activity against CDP reductase.


J Med Chem 39: 2586-93 (1996)


Article DOI: 10.1021/jm9600454
BindingDB Entry DOI: 10.7270/Q2KS6QN9
More data for this
Ligand-Target Pair
Ribonucleoside-diphosphate reductase subunit M2


(Homo sapiens (Human))
BDBM50051777
PNG
((1Z,N'E)-N'-((5-(aminomethyl)pyridin-2-yl)methylen...)
Show SMILES NCc1ccc(C=NNC(N)=S)nc1 |w:6.5|
Show InChI InChI=1S/C8H11N5S/c9-3-6-1-2-7(11-4-6)5-12-13-8(10)14/h1-2,4-5H,3,9H2,(H3,10,13,14)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibitory activity against CDP reductase.


J Med Chem 39: 2586-93 (1996)


Article DOI: 10.1021/jm9600454
BindingDB Entry DOI: 10.7270/Q2KS6QN9
More data for this
Ligand-Target Pair
Ribonucleoside-diphosphate reductase subunit M2


(Homo sapiens (Human))
BDBM50051773
PNG
((Z)-N'-(3-amino-6-formylpyridin-2-yl)carbamohydraz...)
Show SMILES NC(=S)NNc1nc(C=O)ccc1N
Show InChI InChI=1S/C7H9N5OS/c8-5-2-1-4(3-13)10-6(5)11-12-7(9)14/h1-3H,8H2,(H,10,11)(H3,9,12,14)
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n/an/a 2.70E+3n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibitory activity against CDP reductase.


J Med Chem 39: 2586-93 (1996)


Article DOI: 10.1021/jm9600454
BindingDB Entry DOI: 10.7270/Q2KS6QN9
More data for this
Ligand-Target Pair
Ribonucleoside-diphosphate reductase subunit M2


(Homo sapiens (Human))
BDBM50051771
PNG
((1Z,N'E)-N'-((3,5-diaminopyridin-2-yl)methylene)ca...)
Show SMILES NC(=S)NN=Cc1ncc(N)cc1N |w:4.3|
Show InChI InChI=1S/C7H10N6S/c8-4-1-5(9)6(11-2-4)3-12-13-7(10)14/h1-3H,8-9H2,(H3,10,13,14)
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n/an/a 9.00E+3n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibitory activity against CDP reductase.


J Med Chem 39: 2586-93 (1996)


Article DOI: 10.1021/jm9600454
BindingDB Entry DOI: 10.7270/Q2KS6QN9
More data for this
Ligand-Target Pair
Ribonucleoside-diphosphate reductase subunit M2


(Homo sapiens (Human))
BDBM50051770
PNG
((1Z,N'E)-N'-((5-amino-4-(morpholinomethyl)pyridin-...)
Show SMILES NC(=S)NN=Cc1cc(CN2CCOCC2)c(N)cn1 |w:4.3|
Show InChI InChI=1S/C12H18N6OS/c13-11-7-15-10(6-16-17-12(14)20)5-9(11)8-18-1-3-19-4-2-18/h5-7H,1-4,8,13H2,(H3,14,17,20)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibitory activity against CDP reductase.


J Med Chem 39: 2586-93 (1996)


Article DOI: 10.1021/jm9600454
BindingDB Entry DOI: 10.7270/Q2KS6QN9
More data for this
Ligand-Target Pair