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Compile Data Set for Download or QSAR

Found 14 hits with Last Name = 'alasady' and Initial = 'mj'   
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
Protein S100-B


(Rattus norvegicus)
BDBM50146593
PNG
(CHEMBL3764851)
Show SMILES NCCCCCCCNC(=N)c1ccc(OCCCCCCCOc2ccc(cc2)C(=N)NCCCCCCCN)cc1
Show InChI InChI=1S/C35H58N6O2/c36-24-10-4-1-6-12-26-40-34(38)30-16-20-32(21-17-30)42-28-14-8-3-9-15-29-43-33-22-18-31(19-23-33)35(39)41-27-13-7-2-5-11-25-37/h16-23H,1-15,24-29,36-37H2,(H2,38,40)(H2,39,41)
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n/an/a 6.70E+3n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by fluorescence polarization competition assay


J Med Chem 59: 592-608 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01369
BindingDB Entry DOI: 10.7270/Q2TH8PJQ
More data for this
Ligand-Target Pair
Protein S100-B


(Rattus norvegicus)
BDBM50146592
PNG
(CHEMBL3764285)
Show SMILES NCCCCCCCNC(=N)c1ccc(OCCCCCCCCOc2ccc(cc2)C(=N)NCCCCCCCN)cc1
Show InChI InChI=1S/C36H60N6O2/c37-25-11-5-3-7-13-27-41-35(39)31-17-21-33(22-18-31)43-29-15-9-1-2-10-16-30-44-34-23-19-32(20-24-34)36(40)42-28-14-8-4-6-12-26-38/h17-24H,1-16,25-30,37-38H2,(H2,39,41)(H2,40,42)
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n/an/a 1.83E+4n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by fluorescence polarization competition assay


J Med Chem 59: 592-608 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01369
BindingDB Entry DOI: 10.7270/Q2TH8PJQ
More data for this
Ligand-Target Pair
Protein S100-B


(Rattus norvegicus)
BDBM50146595
PNG
(CHEMBL3765382)
Show SMILES NCCCCCNC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)NCCCCCN)cc1
Show InChI InChI=1S/C29H46N6O2/c30-18-4-1-6-20-34-28(32)24-10-14-26(15-11-24)36-22-8-3-9-23-37-27-16-12-25(13-17-27)29(33)35-21-7-2-5-19-31/h10-17H,1-9,18-23,30-31H2,(H2,32,34)(H2,33,35)
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n/an/a 5.11E+4n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by fluorescence polarization competition assay


J Med Chem 59: 592-608 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01369
BindingDB Entry DOI: 10.7270/Q2TH8PJQ
More data for this
Ligand-Target Pair
Protein S100-B


(Rattus norvegicus)
BDBM50100895
PNG
(2-(4-(4-carbamimidoylphenoxy)phenyl)-1H-indole-6-c...)
Show SMILES NC(=N)c1ccc(Oc2ccc(cc2)-c2cc3ccc(cc3[nH]2)C(N)=N)cc1
Show InChI InChI=1S/C22H19N5O/c23-21(24)14-5-9-18(10-6-14)28-17-7-3-13(4-8-17)19-11-15-1-2-16(22(25)26)12-20(15)27-19/h1-12,27H,(H3,23,24)(H3,25,26)
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n/an/a 6.66E+4n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by fluorescence polarization competition assay


J Med Chem 59: 592-608 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01369
BindingDB Entry DOI: 10.7270/Q2TH8PJQ
More data for this
Ligand-Target Pair
Protein S100-B


(Rattus norvegicus)
BDBM50146596
PNG
(CHEMBL3765054)
Show SMILES CNC(=O)NC(=N)c1ccc(OCCCCCCCOc2ccc(cc2)C(=N)NC(=O)NC)cc1
Show InChI InChI=1S/C25H34N6O4/c1-28-24(32)30-22(26)18-8-12-20(13-9-18)34-16-6-4-3-5-7-17-35-21-14-10-19(11-15-21)23(27)31-25(33)29-2/h8-15H,3-7,16-17H2,1-2H3,(H3,26,28,30,32)(H3,27,29,31,33)
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n/an/a 9.82E+5n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by fluorescence polarization competition assay


J Med Chem 59: 592-608 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01369
BindingDB Entry DOI: 10.7270/Q2TH8PJQ
More data for this
Ligand-Target Pair
Protein S100-B


(Rattus norvegicus)
BDBM50146594
PNG
(CHEMBL3765771)
Show SMILES C(CCCOc1ccc(cc1)C1=NCCN1)CCCOc1ccc(cc1)C1=NCCN1
Show InChI InChI=1S/C25H32N4O2/c1(2-4-18-30-22-10-6-20(7-11-22)24-26-14-15-27-24)3-5-19-31-23-12-8-21(9-13-23)25-28-16-17-29-25/h6-13H,1-5,14-19H2,(H,26,27)(H,28,29)
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n/an/a 2.22E+6n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by fluorescence polarization competition assay


J Med Chem 59: 592-608 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01369
BindingDB Entry DOI: 10.7270/Q2TH8PJQ
More data for this
Ligand-Target Pair
Protein S100-B


(Rattus norvegicus)
BDBM50146594
PNG
(CHEMBL3765771)
Show SMILES C(CCCOc1ccc(cc1)C1=NCCN1)CCCOc1ccc(cc1)C1=NCCN1
Show InChI InChI=1S/C25H32N4O2/c1(2-4-18-30-22-10-6-20(7-11-22)24-26-14-15-27-24)3-5-19-31-23-12-8-21(9-13-23)25-28-16-17-29-25/h6-13H,1-5,14-19H2,(H,26,27)(H,28,29)
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n/an/an/a 2.03E+5n/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by Nikolovska-Cleska analysis


J Med Chem 59: 592-608 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01369
BindingDB Entry DOI: 10.7270/Q2TH8PJQ
More data for this
Ligand-Target Pair
Protein S100-B


(Rattus norvegicus)
BDBM50146595
PNG
(CHEMBL3765382)
Show SMILES NCCCCCNC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)NCCCCCN)cc1
Show InChI InChI=1S/C29H46N6O2/c30-18-4-1-6-20-34-28(32)24-10-14-26(15-11-24)36-22-8-3-9-23-37-27-16-12-25(13-17-27)29(33)35-21-7-2-5-19-31/h10-17H,1-9,18-23,30-31H2,(H2,32,34)(H2,33,35)
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n/an/an/a 4.60E+3n/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by Nikolovska-Cleska analysis


J Med Chem 59: 592-608 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01369
BindingDB Entry DOI: 10.7270/Q2TH8PJQ
More data for this
Ligand-Target Pair
Protein S100-B


(Rattus norvegicus)
BDBM50146593
PNG
(CHEMBL3764851)
Show SMILES NCCCCCCCNC(=N)c1ccc(OCCCCCCCOc2ccc(cc2)C(=N)NCCCCCCCN)cc1
Show InChI InChI=1S/C35H58N6O2/c36-24-10-4-1-6-12-26-40-34(38)30-16-20-32(21-17-30)42-28-14-8-3-9-15-29-43-33-22-18-31(19-23-33)35(39)41-27-13-7-2-5-11-25-37/h16-23H,1-15,24-29,36-37H2,(H2,38,40)(H2,39,41)
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n/an/an/a 500n/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by Nikolovska-Cleska analysis


J Med Chem 59: 592-608 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01369
BindingDB Entry DOI: 10.7270/Q2TH8PJQ
More data for this
Ligand-Target Pair
Protein S100-B


(Rattus norvegicus)
BDBM50146592
PNG
(CHEMBL3764285)
Show SMILES NCCCCCCCNC(=N)c1ccc(OCCCCCCCCOc2ccc(cc2)C(=N)NCCCCCCCN)cc1
Show InChI InChI=1S/C36H60N6O2/c37-25-11-5-3-7-13-27-41-35(39)31-17-21-33(22-18-31)43-29-15-9-1-2-10-16-30-44-34-23-19-32(20-24-34)36(40)42-28-14-8-4-6-12-26-38/h17-24H,1-16,25-30,37-38H2,(H2,39,41)(H2,40,42)
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n/an/an/a 1.60E+3n/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by Nikolovska-Cleska analysis


J Med Chem 59: 592-608 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01369
BindingDB Entry DOI: 10.7270/Q2TH8PJQ
More data for this
Ligand-Target Pair
Protein S100-B


(Rattus norvegicus)
BDBM50146596
PNG
(CHEMBL3765054)
Show SMILES CNC(=O)NC(=N)c1ccc(OCCCCCCCOc2ccc(cc2)C(=N)NC(=O)NC)cc1
Show InChI InChI=1S/C25H34N6O4/c1-28-24(32)30-22(26)18-8-12-20(13-9-18)34-16-6-4-3-5-7-17-35-21-14-10-19(11-15-21)23(27)31-25(33)29-2/h8-15H,3-7,16-17H2,1-2H3,(H3,26,28,30,32)(H3,27,29,31,33)
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n/an/an/a 8.95E+4n/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by Nikolovska-Cleska analysis


J Med Chem 59: 592-608 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01369
BindingDB Entry DOI: 10.7270/Q2TH8PJQ
More data for this
Ligand-Target Pair
Protein S100-B


(Rattus norvegicus)
BDBM45440
PNG
(4-[5-(4-amidinophenoxy)pentoxy]benzamidine;2-hydro...)
Show SMILES NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1
Show InChI InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
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n/an/an/a 5.00E+4n/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to recombinant rat calcium loaded S100-B by isothermal titration calorimetry


J Med Chem 59: 592-608 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01369
BindingDB Entry DOI: 10.7270/Q2TH8PJQ
More data for this
Ligand-Target Pair
Protein S100-B


(Rattus norvegicus)
BDBM45440
PNG
(4-[5-(4-amidinophenoxy)pentoxy]benzamidine;2-hydro...)
Show SMILES NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1
Show InChI InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
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n/an/an/a 4.40E+4n/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to recombinant rat calcium loaded S100-B by fluorescence spectrophotometric analysis


J Med Chem 59: 592-608 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01369
BindingDB Entry DOI: 10.7270/Q2TH8PJQ
More data for this
Ligand-Target Pair
Protein S100-B


(Rattus norvegicus)
BDBM50100895
PNG
(2-(4-(4-carbamimidoylphenoxy)phenyl)-1H-indole-6-c...)
Show SMILES NC(=N)c1ccc(Oc2ccc(cc2)-c2cc3ccc(cc3[nH]2)C(N)=N)cc1
Show InChI InChI=1S/C22H19N5O/c23-21(24)14-5-9-18(10-6-14)28-17-7-3-13(4-8-17)19-11-15-1-2-16(22(25)26)12-20(15)27-19/h1-12,27H,(H3,23,24)(H3,25,26)
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n/an/an/a 6.00E+3n/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by Nikolovska-Cleska analysis


J Med Chem 59: 592-608 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01369
BindingDB Entry DOI: 10.7270/Q2TH8PJQ
More data for this
Ligand-Target Pair