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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 409.5
BDBM50216181
Purchase
Wt: 370.4
BDBM50216184
Wt: 400.9
BDBM50216185
Wt: 386.9
BDBM50216186
Wt: 386.9
BDBM50216189
Wt: 413.9
BDBM50216190
Wt: 372.8
BDBM50216192
Wt: 400.9
BDBM50216195
Wt: 409.5
BDBM50216196
Wt: 403.9
BDBM50216198
Wt: 414.9
BDBM50216200
Wt: 393.5
BDBM50216203
Wt: 372.8
BDBM50216205
Wt: 413.9
BDBM50216207
Wt: 409.5
BDBM50216208
Displayed 1 to 15 (of 35 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 17 hits in this display   
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
Membrane-bound transcription factor site-1 protease


(Homo sapiens)
BDBM50216181
PNG
((R)-N-(2-methoxyphenethyl)-4-((diethylamino)methyl...)
Show SMILES CCN(CC)Cc1ccc(cc1)C(=O)N(CCc1ccccc1OC)[C@@H]1CCNC1
Show InChI InChI=1S/C25H35N3O2/c1-4-27(5-2)19-20-10-12-22(13-11-20)25(29)28(23-14-16-26-18-23)17-15-21-8-6-7-9-24(21)30-3/h6-13,23,26H,4-5,14-19H2,1-3H3/t23-/m1/s1
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n/an/a 170n/an/an/an/an/an/a



Pfizer Global Research and Development-Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human S1P expressed in CHOK1 cells


Bioorg Med Chem Lett 17: 4411-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.031
BindingDB Entry DOI: 10.7270/Q26M36JG
More data for this
Ligand-Target Pair
Membrane-bound transcription factor site-1 protease


(Homo sapiens)
BDBM50216196
PNG
(CHEMBL231776 | N-(2-methoxyphenethyl)-4-((diethyla...)
Show SMILES CCN(CC)Cc1ccc(cc1)C(=O)N(CCc1ccccc1OC)C1CCNC1
Show InChI InChI=1S/C25H35N3O2/c1-4-27(5-2)19-20-10-12-22(13-11-20)25(29)28(23-14-16-26-18-23)17-15-21-8-6-7-9-24(21)30-3/h6-13,23,26H,4-5,14-19H2,1-3H3
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n/an/a 540n/an/an/an/an/an/a



Pfizer Global Research and Development-Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human S1P expressed in CHOK1 cells


Bioorg Med Chem Lett 17: 4411-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.031
BindingDB Entry DOI: 10.7270/Q26M36JG
More data for this
Ligand-Target Pair
Membrane-bound transcription factor site-1 protease


(Homo sapiens)
BDBM50216207
PNG
(CHEMBL233572 | N-(2-chlorophenethyl)-4-((diethylam...)
Show SMILES CCN(CC)Cc1ccc(cc1)C(=O)N(CCc1ccccc1Cl)C1CCNC1
Show InChI InChI=1S/C24H32ClN3O/c1-3-27(4-2)18-19-9-11-21(12-10-19)24(29)28(22-13-15-26-17-22)16-14-20-7-5-6-8-23(20)25/h5-12,22,26H,3-4,13-18H2,1-2H3
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n/an/a 840n/an/an/an/an/an/a



Pfizer Global Research and Development-Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human S1P expressed in CHOK1 cells


Bioorg Med Chem Lett 17: 4411-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.031
BindingDB Entry DOI: 10.7270/Q26M36JG
More data for this
Ligand-Target Pair
Membrane-bound transcription factor site-1 protease


(Homo sapiens)
BDBM50216208
PNG
((S)-N-(2-methoxyphenethyl)-4-((diethylamino)methyl...)
Show SMILES CCN(CC)Cc1ccc(cc1)C(=O)N(CCc1ccccc1OC)[C@H]1CCNC1
Show InChI InChI=1S/C25H35N3O2/c1-4-27(5-2)19-20-10-12-22(13-11-20)25(29)28(23-14-16-26-18-23)17-15-21-8-6-7-9-24(21)30-3/h6-13,23,26H,4-5,14-19H2,1-3H3/t23-/m0/s1
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n/an/a 970n/an/an/an/an/an/a



Pfizer Global Research and Development-Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human S1P expressed in CHOK1 cells


Bioorg Med Chem Lett 17: 4411-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.031
BindingDB Entry DOI: 10.7270/Q26M36JG
More data for this
Ligand-Target Pair
Membrane-bound transcription factor site-1 protease


(Homo sapiens)
BDBM50216186
PNG
(CHEMBL232577 | N-(2-chlorophenethyl)-4-isopropoxy-...)
Show SMILES CC(C)Oc1ccc(cc1)C(=O)N(CCc1ccccc1Cl)C1CCNC1
Show InChI InChI=1S/C22H27ClN2O2/c1-16(2)27-20-9-7-18(8-10-20)22(26)25(19-11-13-24-15-19)14-12-17-5-3-4-6-21(17)23/h3-10,16,19,24H,11-15H2,1-2H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



Pfizer Global Research and Development-Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human S1P expressed in CHOK1 cells


Bioorg Med Chem Lett 17: 4411-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.031
BindingDB Entry DOI: 10.7270/Q26M36JG
More data for this
Ligand-Target Pair
Membrane-bound transcription factor site-1 protease


(Homo sapiens)
BDBM50216203
PNG
(4-diethylaminomethyl-N-pyrrolidin-3-yl-N-(2-o-toly...)
Show SMILES CCN(CC)Cc1ccc(cc1)C(=O)N(CCc1ccccc1C)C1CCNC1
Show InChI InChI=1S/C25H35N3O/c1-4-27(5-2)19-21-10-12-23(13-11-21)25(29)28(24-14-16-26-18-24)17-15-22-9-7-6-8-20(22)3/h6-13,24,26H,4-5,14-19H2,1-3H3
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n/an/a 1.60E+3n/an/an/an/an/an/a



Pfizer Global Research and Development-Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human S1P expressed in CHOK1 cells


Bioorg Med Chem Lett 17: 4411-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.031
BindingDB Entry DOI: 10.7270/Q26M36JG
More data for this
Ligand-Target Pair
Membrane-bound transcription factor site-1 protease


(Homo sapiens)
BDBM50216190
PNG
(CHEMBL232776 | N-(4-chlorophenethyl)-4-((diethylam...)
Show SMILES CCN(CC)Cc1ccc(cc1)C(=O)N(CCc1ccc(Cl)cc1)C1CCNC1
Show InChI InChI=1S/C24H32ClN3O/c1-3-27(4-2)18-20-5-9-21(10-6-20)24(29)28(23-13-15-26-17-23)16-14-19-7-11-22(25)12-8-19/h5-12,23,26H,3-4,13-18H2,1-2H3
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n/an/a 3.70E+3n/an/an/an/an/an/a



Pfizer Global Research and Development-Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human S1P expressed in CHOK1 cells


Bioorg Med Chem Lett 17: 4411-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.031
BindingDB Entry DOI: 10.7270/Q26M36JG
More data for this
Ligand-Target Pair
Membrane-bound transcription factor site-1 protease


(Homo sapiens)
BDBM50216205
PNG
(CHEMBL233574 | N-(2-chlorobenzyl)-4-isopropoxy-N-(...)
Show SMILES CC(C)Oc1ccc(cc1)C(=O)N(Cc1ccccc1Cl)C1CCNC1
Show InChI InChI=1S/C21H25ClN2O2/c1-15(2)26-19-9-7-16(8-10-19)21(25)24(18-11-12-23-13-18)14-17-5-3-4-6-20(17)22/h3-10,15,18,23H,11-14H2,1-2H3
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n/an/a>5.00E+3n/an/an/an/an/an/a



Pfizer Global Research and Development-Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human S1P expressed in CHOK1 cells


Bioorg Med Chem Lett 17: 4411-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.031
BindingDB Entry DOI: 10.7270/Q26M36JG
More data for this
Ligand-Target Pair
Membrane-bound transcription factor site-1 protease


(Homo sapiens)
BDBM50216184
PNG
(CHEMBL233165 | N-(2-fluorophenethyl)-4-isopropoxy-...)
Show SMILES CC(C)Oc1ccc(cc1)C(=O)N(CCc1ccccc1F)C1CCNC1
Show InChI InChI=1S/C22H27FN2O2/c1-16(2)27-20-9-7-18(8-10-20)22(26)25(19-11-13-24-15-19)14-12-17-5-3-4-6-21(17)23/h3-10,16,19,24H,11-15H2,1-2H3
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n/an/a 9.00E+3n/an/an/an/an/an/a



Pfizer Global Research and Development-Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human S1P expressed in CHOK1 cells


Bioorg Med Chem Lett 17: 4411-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.031
BindingDB Entry DOI: 10.7270/Q26M36JG
More data for this
Ligand-Target Pair
Membrane-bound transcription factor site-1 protease


(Homo sapiens)
BDBM50216189
PNG
(CHEMBL233166 | N-(3-chlorophenethyl)-4-isopropoxy-...)
Show SMILES CC(C)Oc1ccc(cc1)C(=O)N(CCc1cccc(Cl)c1)C1CCNC1
Show InChI InChI=1S/C22H27ClN2O2/c1-16(2)27-21-8-6-18(7-9-21)22(26)25(20-10-12-24-15-20)13-11-17-4-3-5-19(23)14-17/h3-9,14,16,20,24H,10-13,15H2,1-2H3
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n/an/a 9.60E+3n/an/an/an/an/an/a



Pfizer Global Research and Development-Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human S1P expressed in CHOK1 cells


Bioorg Med Chem Lett 17: 4411-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.031
BindingDB Entry DOI: 10.7270/Q26M36JG
More data for this
Ligand-Target Pair
Membrane-bound transcription factor site-1 protease


(Homo sapiens)
BDBM50216200
PNG
(CHEMBL233605 | N-(2-chlorophenethyl)-N-(1-formylpy...)
Show SMILES CC(C)Oc1ccc(cc1)C(=O)N(CCc1ccccc1Cl)C1CCN(C1)C=O
Show InChI InChI=1S/C23H27ClN2O3/c1-17(2)29-21-9-7-19(8-10-21)23(28)26(20-12-13-25(15-20)16-27)14-11-18-5-3-4-6-22(18)24/h3-10,16-17,20H,11-15H2,1-2H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



Pfizer Global Research and Development-Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human S1P expressed in CHOK1 cells


Bioorg Med Chem Lett 17: 4411-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.031
BindingDB Entry DOI: 10.7270/Q26M36JG
More data for this
Ligand-Target Pair
Membrane-bound transcription factor site-1 protease


(Homo sapiens)
BDBM50216198
PNG
(CHEMBL233419 | N-(2-chlorophenethyl)-4-isopropoxy-...)
Show SMILES CC(C)Oc1ccc(cc1)C(=O)N(CCc1ccccc1Cl)C1CCSC1
Show InChI InChI=1S/C22H26ClNO2S/c1-16(2)26-20-9-7-18(8-10-20)22(25)24(19-12-14-27-15-19)13-11-17-5-3-4-6-21(17)23/h3-10,16,19H,11-15H2,1-2H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



Pfizer Global Research and Development-Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human S1P expressed in CHOK1 cells


Bioorg Med Chem Lett 17: 4411-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.031
BindingDB Entry DOI: 10.7270/Q26M36JG
More data for this
Ligand-Target Pair
Membrane-bound transcription factor site-1 protease


(Homo sapiens)
BDBM50216195
PNG
(CHEMBL233606 | N-(2-chlorophenethyl)-4-isopropoxy-...)
Show SMILES CC(C)Oc1ccc(cc1)C(=O)N(CCc1ccccc1Cl)C1CCCNC1
Show InChI InChI=1S/C23H29ClN2O2/c1-17(2)28-21-11-9-19(10-12-21)23(27)26(20-7-5-14-25-16-20)15-13-18-6-3-4-8-22(18)24/h3-4,6,8-12,17,20,25H,5,7,13-16H2,1-2H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



Pfizer Global Research and Development-Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human S1P expressed in CHOK1 cells


Bioorg Med Chem Lett 17: 4411-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.031
BindingDB Entry DOI: 10.7270/Q26M36JG
More data for this
Ligand-Target Pair
Membrane-bound transcription factor site-1 protease


(Homo sapiens)
BDBM50216185
PNG
(CHEMBL397866 | N-(2-chlorophenethyl)-4-isopropoxy-...)
Show SMILES CC(C)Oc1ccc(cc1)C(=O)N(CCc1ccccc1Cl)C1CCN(C)C1
Show InChI InChI=1S/C23H29ClN2O2/c1-17(2)28-21-10-8-19(9-11-21)23(27)26(20-13-14-25(3)16-20)15-12-18-6-4-5-7-22(18)24/h4-11,17,20H,12-16H2,1-3H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



Pfizer Global Research and Development-Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human S1P expressed in CHOK1 cells


Bioorg Med Chem Lett 17: 4411-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.031
BindingDB Entry DOI: 10.7270/Q26M36JG
More data for this
Ligand-Target Pair
Membrane-bound transcription factor site-1 protease


(Homo sapiens)
BDBM50216192
PNG
(CHEMBL233607 | N-(2-chlorophenethyl)-N-(azetidin-3...)
Show SMILES CC(C)Oc1ccc(cc1)C(=O)N(CCc1ccccc1Cl)C1CNC1
Show InChI InChI=1S/C21H25ClN2O2/c1-15(2)26-19-9-7-17(8-10-19)21(25)24(18-13-23-14-18)12-11-16-5-3-4-6-20(16)22/h3-10,15,18,23H,11-14H2,1-2H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



Pfizer Global Research and Development-Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human S1P expressed in CHOK1 cells


Bioorg Med Chem Lett 17: 4411-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.031
BindingDB Entry DOI: 10.7270/Q26M36JG
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50216181
PNG
((R)-N-(2-methoxyphenethyl)-4-((diethylamino)methyl...)
Show SMILES CCN(CC)Cc1ccc(cc1)C(=O)N(CCc1ccccc1OC)[C@@H]1CCNC1
Show InChI InChI=1S/C25H35N3O2/c1-4-27(5-2)19-20-10-12-22(13-11-20)25(29)28(23-14-16-26-18-23)17-15-21-8-6-7-9-24(21)30-3/h6-13,23,26H,4-5,14-19H2,1-3H3/t23-/m1/s1
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n/an/a 5.00E+4n/an/an/an/an/an/a



Pfizer Global Research and Development-Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibition of urokinase


Bioorg Med Chem Lett 17: 4411-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.031
BindingDB Entry DOI: 10.7270/Q26M36JG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (human))
BDBM50216181
PNG
((R)-N-(2-methoxyphenethyl)-4-((diethylamino)methyl...)
Show SMILES CCN(CC)Cc1ccc(cc1)C(=O)N(CCc1ccccc1OC)[C@@H]1CCNC1
Show InChI InChI=1S/C25H35N3O2/c1-4-27(5-2)19-20-10-12-22(13-11-20)25(29)28(23-14-16-26-18-23)17-15-21-8-6-7-9-24(21)30-3/h6-13,23,26H,4-5,14-19H2,1-3H3/t23-/m1/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



Pfizer Global Research and Development-Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 10a


Bioorg Med Chem Lett 17: 4411-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.031
BindingDB Entry DOI: 10.7270/Q26M36JG
More data for this
Ligand-Target Pair