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8 similar compounds to monomer 50311540

Compile data set for download or QSAR
Wt: 261.2
BDBM31914
Purchase
Wt: 261.6
BDBM96305
Wt: 229.2
BDBM96306
Wt: 269.2
BDBM50094287
Wt: 227.2
BDBM50367094
Purchase
Wt: 265.1
BDBM50409718
Wt: 265.1
BDBM50409724
Wt: 257.2
BDBM50007156

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 31914,96305,96306,50094287,50367094,50409718,50409724,50007156   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thymidine kinase 2


(Rattus norvegicus)
BDBM50367094
PNG
(DEOXYCYTIDINE)
Show SMILES Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
Show InChI InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
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3.20E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition against rat mitochondrial thymidine kinase


J Med Chem 25: 644-9 (1982)


Article DOI: 10.1021/jm00348a007
BindingDB Entry DOI: 10.7270/Q2GQ6ZBJ
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
Show InChI InChI=1/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)/t6-,7+,9-/s2
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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)


Article DOI: 10.1021/jm00112a040
BindingDB Entry DOI: 10.7270/Q23F4Q8T
More data for this
Ligand-Target Pair
exonuclease V (RecBCD complex), alpha chain


(Escherichia coli str. K-12 substr. MG1655)
BDBM96306
PNG
(2',3'-DIDEOXY-5-FLUOROCYTIDINE | 4-amino-5...)
Show SMILES Nc1nc(=O)n(cc1F)C1CCC(CO)O1
Show InChI InChI=1S/C9H12FN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h3,5,7,14H,1-2,4H2,(H2,11,12,15)
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n/an/a>1.18E+5n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM96305
PNG
(4-amino-5-chloro-1-(4-hydroxy-5-methylol-tetrahydr...)
Show SMILES Nc1nc(=O)n(cc1Cl)C1CC(O)C(CO)O1
Show InChI InChI=1S/C9H12ClN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)
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n/an/a 6.76E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2TX3D2C
More data for this
Ligand-Target Pair
Protein DAF-12, isoform a


(Caenorhabditis elegans)
BDBM96305
PNG
(4-amino-5-chloro-1-(4-hydroxy-5-methylol-tetrahydr...)
Show SMILES Nc1nc(=O)n(cc1Cl)C1CC(O)C(CO)O1
Show InChI InChI=1S/C9H12ClN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)
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n/an/a 6.76E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2736PK0
More data for this
Ligand-Target Pair
2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase (IspF)


(Escherichia coli (strain K12))
BDBM31914
PNG
(4-amino-1-[(2R,3R,4S,5R)-3, 4-dihydroxy-5-(hydroxy...)
Show SMILES Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C9H12FN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1
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n/an/an/a 2.02E+6n/an/an/a7.010



University of Dundee



Assay Description
An SPR assay was used to determine the binding affinities of compounds. Experiments were performed on a Biacore 3000 (Biacore, Uppsala, Sweden) instr...


J Med Chem 52: 2531-42 (2009)


Article DOI: 10.1021/jm801475n
BindingDB Entry DOI: 10.7270/Q23B5XGB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094287
PNG
(4-Amino-1-(5-ethynyl-4-hydroxy-5-hydroxymethyl-tet...)
Show SMILES Nc1nc(=O)n(cc1F)[C@H]1C[C@@H](O)[C@@](CO)(O1)C#C
Show InChI InChI=1S/C11H12FN3O4/c1-2-11(5-16)7(17)3-8(19-11)15-4-6(12)9(13)14-10(15)18/h1,4,7-8,16-17H,3,5H2,(H2,13,14,18)/t7-,8-,11-/m1/s1
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n/an/an/an/a 9n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


J Med Chem 43: 4516-25 (2000)


Article DOI: 10.1021/jm000209n
BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094287
PNG
(4-Amino-1-(5-ethynyl-4-hydroxy-5-hydroxymethyl-tet...)
Show SMILES Nc1nc(=O)n(cc1F)[C@H]1C[C@@H](O)[C@@](CO)(O1)C#C
Show InChI InChI=1S/C11H12FN3O4/c1-2-11(5-16)7(17)3-8(19-11)15-4-6(12)9(13)14-10(15)18/h1,4,7-8,16-17H,3,5H2,(H2,13,14,18)/t7-,8-,11-/m1/s1
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n/an/an/an/a 30n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)


Article DOI: 10.1021/jm000209n
BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50409718
PNG
(CHEMBL2112118)
Show SMILES Nc1nc(=O)n(cc1F)[C@@H]1CC(F)(F)[C@H](CO)O1
Show InChI InChI=1S/C9H10F3N3O3/c10-4-2-15(8(17)14-7(4)13)6-1-9(11,12)5(3-16)18-6/h2,5-6,16H,1,3H2,(H2,13,14,17)/t5-,6-/m0/s1
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n/an/an/an/a 8.80E+3n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50


J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
exonuclease V (RecBCD complex), alpha chain


(Escherichia coli str. K-12 substr. MG1655)
BDBM96305
PNG
(4-amino-5-chloro-1-(4-hydroxy-5-methylol-tetrahydr...)
Show SMILES Nc1nc(=O)n(cc1Cl)C1CC(O)C(CO)O1
Show InChI InChI=1S/C9H12ClN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)
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n/an/a>1.19E+5n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50409724
PNG
(CHEMBL2112119)
Show SMILES Nc1nc(=O)n(cc1F)[C@H]1CC(F)(F)[C@H](CO)O1
Show InChI InChI=1S/C9H10F3N3O3/c10-4-2-15(8(17)14-7(4)13)6-1-9(11,12)5(3-16)18-6/h2,5-6,16H,1,3H2,(H2,13,14,17)/t5-,6+/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50


J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair