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Compile Data Set for Download or QSAR

Found 3734 hits with Last Name = 'jung' and Initial = 'm'   
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
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448761
PNG
(CHEMBL3128021 | US8835445, 22)
Show SMILES Cc1cc2nc(-c3nccs3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C20H17N7S/c1-10-7-15-16(8-11(10)2)27(18(24-15)19-23-5-6-28-19)12-3-4-13-14(9-12)25-20(22)26-17(13)21/h3-9H,1-2H3,(H4,21,22,25,26)
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US Patent
0.00200n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM131853
PNG
(US8835445, 36)
Show SMILES Cc1ccc2n(c(nc2c1)-c1cccs1)-c1ccc2c(N)nc(N)nc2c1
Show InChI InChI=1S/C20H16N6S/c1-11-4-7-16-15(9-11)23-19(17-3-2-8-27-17)26(16)12-5-6-13-14(10-12)24-20(22)25-18(13)21/h2-10H,1H3,(H4,21,22,24,25)
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US Patent
0.00500n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448757
PNG
(CHEMBL3128025 | US8835445, 18)
Show SMILES Cc1cc2nc(-c3cccs3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C21H18N6S/c1-11-8-16-17(9-12(11)2)27(20(24-16)18-4-3-7-28-18)13-5-6-14-15(10-13)25-21(23)26-19(14)22/h3-10H,1-2H3,(H4,22,23,25,26)
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0.00500n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448759
PNG
(CHEMBL3128023 | US8835445, 17)
Show SMILES Cc1cc2nc(-c3ccco3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C21H18N6O/c1-11-8-16-17(9-12(11)2)27(20(24-16)18-4-3-7-28-18)13-5-6-14-15(10-13)25-21(23)26-19(14)22/h3-10H,1-2H3,(H4,22,23,25,26)
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0.00700n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM131845
PNG
(US8835445, 23)
Show SMILES COc1cc2n(c(nc2cc1CO)-c1nccs1)-c1cc2nc(N)nc(N)c2cc1Cl
Show InChI InChI=1S/C20H16ClN7O2S/c1-30-16-7-15-13(4-9(16)8-29)25-18(19-24-2-3-31-19)28(15)14-6-12-10(5-11(14)21)17(22)27-20(23)26-12/h2-7,29H,8H2,1H3,(H4,22,23,26,27)
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US Patent
0.0110n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448744
PNG
(CHEMBL3128014 | US8835445, 25 | US8835445, 34)
Show SMILES Cc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C
Show InChI InChI=1S/C20H16ClN7S/c1-9-5-14-16(6-10(9)2)28(18(25-14)19-24-3-4-29-19)15-8-13-11(7-12(15)21)17(22)27-20(23)26-13/h3-8H,1-2H3,(H4,22,23,26,27)
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0.0110n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448756
PNG
(CHEMBL3128026 | US8835445, 21)
Show SMILES Cc1cc2nc(-c3ccsc3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C21H18N6S/c1-11-7-17-18(8-12(11)2)27(20(24-17)13-5-6-28-10-13)14-3-4-15-16(9-14)25-21(23)26-19(15)22/h3-10H,1-2H3,(H4,22,23,25,26)
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US Patent
0.0120n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448744
PNG
(CHEMBL3128014 | US8835445, 25 | US8835445, 34)
Show SMILES Cc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C
Show InChI InChI=1S/C20H16ClN7S/c1-9-5-14-16(6-10(9)2)28(18(25-14)19-24-3-4-29-19)15-8-13-11(7-12(15)21)17(22)27-20(23)26-13/h3-8H,1-2H3,(H4,22,23,26,27)
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0.0160n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM131846
PNG
(US8835445, 24)
Show SMILES COc1cc2n(c(nc2cc1CO)-c1nccs1)-c1cc2nc(N)nc(N)c2cc1C
Show InChI InChI=1S/C21H19N7O2S/c1-10-5-12-13(26-21(23)27-18(12)22)7-15(10)28-16-8-17(30-2)11(9-29)6-14(16)25-19(28)20-24-3-4-31-20/h3-8,29H,9H2,1-2H3,(H4,22,23,26,27)
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0.0190n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50351175
PNG
(CHEMBL1818127 | US8835445, 30)
Show SMILES CCOc1ccc(cc1-c1ccc2c(N)nc(N)nc2c1)-c1cccc(NS(C)(=O)=O)c1
Show InChI InChI=1S/C23H23N5O3S/c1-3-31-21-10-8-15(14-5-4-6-17(11-14)28-32(2,29)30)12-19(21)16-7-9-18-20(13-16)26-23(25)27-22(18)24/h4-13,28H,3H2,1-2H3,(H4,24,25,26,27)
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0.0200n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM131850
PNG
(US8835445, 32)
Show SMILES COC(=O)c1ccc2n(c(nc2c1)-c1nccs1)-c1ccc2c(N)nc(N)nc2c1
Show InChI InChI=1S/C20H15N7O2S/c1-29-19(28)10-2-5-15-14(8-10)24-17(18-23-6-7-30-18)27(15)11-3-4-12-13(9-11)25-20(22)26-16(12)21/h2-9H,1H3,(H4,21,22,25,26)
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0.0210n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448753
PNG
(CHEMBL3127912 | US8835445, 16)
Show SMILES Cc1cc2nc(-c3ccccn3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C22H19N7/c1-12-9-18-19(10-13(12)2)29(21(26-18)16-5-3-4-8-25-16)14-6-7-15-17(11-14)27-22(24)28-20(15)23/h3-11H,1-2H3,(H4,23,24,27,28)
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0.0220n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50351173
PNG
(CHEMBL1818129 | US8835445, 40)
Show SMILES CCOc1ccc(cc1-c1cc2nc(N)nc(N)c2cc1C)C(=O)N(CC)CC
Show InChI InChI=1S/C22H27N5O2/c1-5-27(6-2)21(28)14-8-9-19(29-7-3)16(11-14)15-12-18-17(10-13(15)4)20(23)26-22(24)25-18/h8-12H,5-7H2,1-4H3,(H4,23,24,25,26)
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0.0250n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50351174
PNG
(CHEMBL1818128 | US8835445, 31)
Show SMILES CCOc1ccc2ccccc2c1-c1cc2nc(N)nc(N)c2cc1C
Show InChI InChI=1S/C21H20N4O/c1-3-26-18-9-8-13-6-4-5-7-14(13)19(18)15-11-17-16(10-12(15)2)20(22)25-21(23)24-17/h4-11H,3H2,1-2H3,(H4,22,23,24,25)
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0.0260n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448745
PNG
(CHEMBL3128013 | US8835445, 26)
Show SMILES Cc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3C)c2cc1C
Show InChI InChI=1S/C21H19N7S/c1-10-7-15-17(8-11(10)2)28(19(25-15)20-24-4-5-29-20)16-9-14-13(6-12(16)3)18(22)27-21(23)26-14/h4-9H,1-3H3,(H4,22,23,26,27)
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0.0300n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM131854
PNG
(US8835445, 37)
Show SMILES COc1ccc2nc(-c3ccco3)n(-c3ccc4c(N)nc(N)nc4c3)c2n1
Show InChI InChI=1S/C19H15N7O2/c1-27-15-7-6-12-17(24-15)26(18(22-12)14-3-2-8-28-14)10-4-5-11-13(9-10)23-19(21)25-16(11)20/h2-9H,1H3,(H4,20,21,23,25)
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0.0390n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM131857
PNG
(US8835445, 41)
Show SMILES Cc1cc2c(N)nc(N)nc2cc1-c1c[nH]c2ccccc12
Show InChI InChI=1S/C17H15N5/c1-9-6-12-15(21-17(19)22-16(12)18)7-11(9)13-8-20-14-5-3-2-4-10(13)14/h2-8,20H,1H3,(H4,18,19,21,22)
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0.110n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM131844
PNG
(US8835445, 20)
Show SMILES COc1ccc2nc(SCCC(C)(F)F)n(-c3ccc4c(N)nc(N)nc4c3)c2c1
Show InChI InChI=1S/C20H20F2N6OS/c1-20(21,22)7-8-30-19-26-14-6-4-12(29-2)10-16(14)28(19)11-3-5-13-15(9-11)25-18(24)27-17(13)23/h3-6,9-10H,7-8H2,1-2H3,(H4,23,24,25,27)
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0.120n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448749
PNG
(CHEMBL3127916 | US8835445, 15)
Show SMILES Cc1cc2nc(C3CC3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C20H20N6/c1-10-7-16-17(8-11(10)2)26(19(23-16)12-3-4-12)13-5-6-14-15(9-13)24-20(22)25-18(14)21/h5-9,12H,3-4H2,1-2H3,(H4,21,22,24,25)
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0.140n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM131852
PNG
(US8835445, 35)
Show SMILES COc1cc2n(c(nc2cc1CO)-c1nccs1)-c1ccc2c(N)nc(N)nc2c1
Show InChI InChI=1S/C20H17N7O2S/c1-29-16-8-15-14(6-10(16)9-28)24-18(19-23-4-5-30-19)27(15)11-2-3-12-13(7-11)25-20(22)26-17(12)21/h2-8,28H,9H2,1H3,(H4,21,22,25,26)
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US Patent
0.160n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM131856
PNG
(US8835445, 39)
Show SMILES Cc1c(nc(-c2cccs2)n1-c1ccc2c(N)nc(N)nc2c1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C21H22N6O2S/c1-11-16(19(28)29-21(2,3)4)25-18(15-6-5-9-30-15)27(11)12-7-8-13-14(10-12)24-20(23)26-17(13)22/h5-10H,1-4H3,(H4,22,23,24,26)
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US Patent
0.200n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 17B (STK17B)


(Homo sapiens (Human))
BDBM50166121
PNG
(CHEMBL3797480)
Show SMILES CCCCC(=O)Nc1ccc2NC(=O)\C(=C3/Nc4ccccc4/C/3=N\O)c2c1
Show InChI InChI=1S/C21H20N4O3/c1-2-3-8-17(26)22-12-9-10-16-14(11-12)18(21(27)24-16)20-19(25-28)13-6-4-5-7-15(13)23-20/h4-7,9-11,23,28H,2-3,8H2,1H3,(H,22,26)(H,24,27)/b20-18-,25-19+
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0.260n/an/an/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of DRAK2 (unknown origin) using MRLC3 peptide as substrate incubated for 2 hrs by Lineweaver-Burk plot analysis in presence of...


Bioorg Med Chem Lett 26: 2719-23 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.111
BindingDB Entry DOI: 10.7270/Q2N29ZTZ
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM131849
PNG
(US8835445, 29)
Show SMILES COc1nc(CO)ncc1-c1cc2nc(N)nc(N)c2cc1C
Show InChI InChI=1S/C15H16N6O2/c1-7-3-9-11(19-15(17)21-13(9)16)4-8(7)10-5-18-12(6-22)20-14(10)23-2/h3-5,22H,6H2,1-2H3,(H4,16,17,19,21)
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US Patent
0.400n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50351180
PNG
(CHEMBL1818120 | US8835445, 7)
Show SMILES CC(=O)c1cccc(c1)-c1cc2nc(N)nc(N)c2cc1C
Show InChI InChI=1S/C17H16N4O/c1-9-6-14-15(20-17(19)21-16(14)18)8-13(9)12-5-3-4-11(7-12)10(2)22/h3-8H,1-2H3,(H4,18,19,20,21)
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US Patent
0.480n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440176
PNG
(CHEMBL2426570)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(OCCO)c1
Show InChI InChI=1S/C20H25N5O3S2/c1-3-4-16-13(11-29-20-24-17(21)10-18(22)25-20)23-19(30-16)12-5-6-14(27-2)15(9-12)28-8-7-26/h5-6,9-10,26H,3-4,7-8,11H2,1-2H3,(H4,21,22,24,25)
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0.5n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK by steady-state kinetic assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM131842
PNG
(US8835445, 13)
Show SMILES Cc1cc2c(N)nc(N)nc2cc1-c1cccc(C[N+]#[C-])c1
Show InChI InChI=1S/C17H15N5/c1-10-6-14-15(21-17(19)22-16(14)18)8-13(10)12-5-3-4-11(7-12)9-20-2/h3-8H,9H2,1H3,(H4,18,19,21,22)
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US Patent
0.5n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440172
PNG
(CHEMBL2426574)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(OCCNS(C)(=O)=O)c1
Show InChI InChI=1S/C21H28N6O4S3/c1-4-5-17-14(12-32-21-26-18(22)11-19(23)27-21)25-20(33-17)13-6-7-15(30-2)16(10-13)31-9-8-24-34(3,28)29/h6-7,10-11,24H,4-5,8-9,12H2,1-3H3,(H4,22,23,26,27)
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0.5n/an/an/an/an/an/an/an/a



California NanoSystems Institute

Curated by ChEMBL


Assay Description
Inhibition of dCK (unknown origin) by steady-state kinetic assay


J Med Chem 56: 6696-708 (2013)


Article DOI: 10.1021/jm400457y
BindingDB Entry DOI: 10.7270/Q2JS9RWP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440172
PNG
(CHEMBL2426574)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(OCCNS(C)(=O)=O)c1
Show InChI InChI=1S/C21H28N6O4S3/c1-4-5-17-14(12-32-21-26-18(22)11-19(23)27-21)25-20(33-17)13-6-7-15(30-2)16(10-13)31-9-8-24-34(3,28)29/h6-7,10-11,24H,4-5,8-9,12H2,1-3H3,(H4,22,23,26,27)
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0.5n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK by steady-state kinetic assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM131839
PNG
(US8835445, 10)
Show SMILES Nc1nc(N)c2cc(Cn3ccnc3)c(cc2n1)-c1ccc(CO)c(CO)c1
Show InChI InChI=1S/C20H20N6O2/c21-19-17-6-14(8-26-4-3-23-11-26)16(7-18(17)24-20(22)25-19)12-1-2-13(9-27)15(5-12)10-28/h1-7,11,27-28H,8-10H2,(H4,21,22,24,25)
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0.510n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448748
PNG
(CHEMBL3127917 | US8835445, 19)
Show SMILES Cc1cc2nc(N3CCOCC3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C21H23N7O/c1-12-9-17-18(10-13(12)2)28(21(25-17)27-5-7-29-8-6-27)14-3-4-15-16(11-14)24-20(23)26-19(15)22/h3-4,9-11H,5-8H2,1-2H3,(H4,22,23,24,26)
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US Patent
0.600n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM131838
PNG
(US8835445, 9)
Show SMILES Cc1cc2c(N)nc(N)nc2cc1-c1cccc2[nH]ccc12
Show InChI InChI=1S/C17H15N5/c1-9-7-13-15(21-17(19)22-16(13)18)8-12(9)10-3-2-4-14-11(10)5-6-20-14/h2-8,20H,1H3,(H4,18,19,21,22)
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0.610n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM131841
PNG
(US8835445, 12)
Show SMILES Cc1cc2c(N)nc(N)nc2cc1-c1cc(N)cc(c1)[N+]#[C-]
Show InChI InChI=1S/C16H14N6/c1-8-3-13-14(21-16(19)22-15(13)18)7-12(8)9-4-10(17)6-11(5-9)20-2/h3-7H,17H2,1H3,(H4,18,19,21,22)
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US Patent
0.650n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM131837
PNG
(US8835445, 8)
Show SMILES COc1ccc(CO)cc1-c1cc2nc(N)nc(N)c2cc1C
Show InChI InChI=1S/C17H18N4O2/c1-9-5-13-14(20-17(19)21-16(13)18)7-11(9)12-6-10(8-22)3-4-15(12)23-2/h3-7,22H,8H2,1-2H3,(H4,18,19,20,21)
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0.660n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM131848
PNG
(US8835445, 28)
Show SMILES Cc1cc2c(N)nc(N)nc2cc1-c1cc(CO)ncc1Cl
Show InChI InChI=1S/C15H14ClN5O/c1-7-2-11-13(20-15(18)21-14(11)17)4-9(7)10-3-8(6-22)19-5-12(10)16/h2-5,22H,6H2,1H3,(H4,17,18,20,21)
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0.720n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440173
PNG
(CHEMBL2426573)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(OCC(C)(C)O)c1
Show InChI InChI=1S/C22H29N5O3S2/c1-5-6-17-14(11-31-21-26-18(23)10-19(24)27-21)25-20(32-17)13-7-8-15(29-4)16(9-13)30-12-22(2,3)28/h7-10,28H,5-6,11-12H2,1-4H3,(H4,23,24,26,27)
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0.800n/an/an/an/an/an/an/an/a



California NanoSystems Institute

Curated by ChEMBL


Assay Description
Inhibition of dCK (unknown origin) by steady-state kinetic assay


J Med Chem 56: 6696-708 (2013)


Article DOI: 10.1021/jm400457y
BindingDB Entry DOI: 10.7270/Q2JS9RWP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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0.800n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A


J Med Chem 54: 6305-18 (2011)


Article DOI: 10.1021/jm200682b
BindingDB Entry DOI: 10.7270/Q2SX6DMC
More data for this
Ligand-Target Pair
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440173
PNG
(CHEMBL2426573)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(OCC(C)(C)O)c1
Show InChI InChI=1S/C22H29N5O3S2/c1-5-6-17-14(11-31-21-26-18(23)10-19(24)27-21)25-20(32-17)13-7-8-15(29-4)16(9-13)30-12-22(2,3)28/h7-10,28H,5-6,11-12H2,1-4H3,(H4,23,24,26,27)
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0.800n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK by steady-state kinetic assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50313283
PNG
(1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-py...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCN2c3cccc4CCCN(c34)S2(=O)=O)CC1
Show InChI InChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
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0.810n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A


J Med Chem 54: 6305-18 (2011)


Article DOI: 10.1021/jm200682b
BindingDB Entry DOI: 10.7270/Q2SX6DMC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50313283
PNG
(1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-py...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCN2c3cccc4CCCN(c34)S2(=O)=O)CC1
Show InChI InChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
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0.810n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-HT2A receptor


Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50351190
PNG
(CHEMBL1818110 | US8835445, 5)
Show SMILES Cc1cc2c(N)nc(N)nc2cc1-c1ccc(N)cc1
Show InChI InChI=1S/C15H15N5/c1-8-6-12-13(19-15(18)20-14(12)17)7-11(8)9-2-4-10(16)5-3-9/h2-7H,16H2,1H3,(H4,17,18,19,20)
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0.890n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM131851
PNG
(US8835445, 33)
Show SMILES COc1cc(cc(OC)c1OC)-c1cc2nc(N)nc(N)c2cc1C
Show InChI InChI=1S/C18H20N4O3/c1-9-5-12-13(21-18(20)22-17(12)19)8-11(9)10-6-14(23-2)16(25-4)15(7-10)24-3/h5-8H,1-4H3,(H4,19,20,21,22)
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0.910n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM131840
PNG
(US8835445, 11)
Show SMILES Cc1cc2c(N)nc(N)nc2cc1-c1cccc(c1)[N+]#[C-]
Show InChI InChI=1S/C16H13N5/c1-9-6-13-14(20-16(18)21-15(13)17)8-12(9)10-4-3-5-11(7-10)19-2/h3-8H,1H3,(H4,17,18,20,21)
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1.20n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM131855
PNG
(US8835445, 38)
Show SMILES COc1cnc(Cl)cc1-c1cc2nc(N)nc(N)c2cc1C
Show InChI InChI=1S/C15H14ClN5O/c1-7-3-10-11(20-15(18)21-14(10)17)4-8(7)9-5-13(16)19-6-12(9)22-2/h3-6H,1-2H3,(H4,17,18,20,21)
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US Patent
1.40n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440151
PNG
(CHEMBL2426558)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(OCCF)c1
Show InChI InChI=1S/C20H24FN5O2S2/c1-3-4-16-13(11-29-20-25-17(22)10-18(23)26-20)24-19(30-16)12-5-6-14(27-2)15(9-12)28-8-7-21/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H4,22,23,25,26)
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1.5n/an/an/an/an/an/an/an/a



California NanoSystems Institute

Curated by ChEMBL


Assay Description
Inhibition of dCK (unknown origin) by steady-state kinetic assay


J Med Chem 56: 6696-708 (2013)


Article DOI: 10.1021/jm400457y
BindingDB Entry DOI: 10.7270/Q2JS9RWP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM131843
PNG
(US8835445, 14)
Show SMILES Cc1cc2nc(-c3ccc4c(N)nc(N)nc4c3)n(CCCO)c2cc1C
Show InChI InChI=1S/C20H22N6O/c1-11-8-16-17(9-12(11)2)26(6-3-7-27)19(23-16)13-4-5-14-15(10-13)24-20(22)25-18(14)21/h4-5,8-10,27H,3,6-7H2,1-2H3,(H4,21,22,24,25)
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1.60n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50031352
PNG
(CHEMBL3358091)
Show SMILES CCCc1sc(nc1CSc1nccc(N)n1)-c1ccc(OC)c(OCC(C)(C)O)c1
Show InChI InChI=1S/C22H28N4O3S2/c1-5-6-18-15(12-30-21-24-10-9-19(23)26-21)25-20(31-18)14-7-8-16(28-4)17(11-14)29-13-22(2,3)27/h7-11,27H,5-6,12-13H2,1-4H3,(H2,23,24,26)
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1.80n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK by steady-state kinetic assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440181
PNG
(CHEMBL2426565)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1cccc(OCCNS(C)(=O)=O)c1
Show InChI InChI=1S/C20H26N6O3S3/c1-3-5-16-15(12-30-20-25-17(21)11-18(22)26-20)24-19(31-16)13-6-4-7-14(10-13)29-9-8-23-32(2,27)28/h4,6-7,10-11,23H,3,5,8-9,12H2,1-2H3,(H4,21,22,25,26)
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1.90n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK by steady-state kinetic assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440179
PNG
(CHEMBL2426567)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OCCO)c(OCCO)c1
Show InChI InChI=1S/C21H27N5O4S2/c1-2-3-17-14(12-31-21-25-18(22)11-19(23)26-21)24-20(32-17)13-4-5-15(29-8-6-27)16(10-13)30-9-7-28/h4-5,10-11,27-28H,2-3,6-9,12H2,1H3,(H4,22,23,25,26)
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2n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK by steady-state kinetic assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50313283
PNG
(1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-py...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCN2c3cccc4CCCN(c34)S2(=O)=O)CC1
Show InChI InChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
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2.30n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50313283
PNG
(1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-py...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCN2c3cccc4CCCN(c34)S2(=O)=O)CC1
Show InChI InChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
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2.30n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Binding affinity to SERT


J Med Chem 54: 6305-18 (2011)


Article DOI: 10.1021/jm200682b
BindingDB Entry DOI: 10.7270/Q2SX6DMC
More data for this
Ligand-Target Pair
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