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Compile Data Set for Download or QSAR

Found 90 hits with Last Name = 'varghese' and Initial = 'ah'   
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
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195572
PNG
((R)-N,N-dimethyl-4'-(2-(2-phenylpiperidine-1-c...)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)-c1cnn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C28H29N5O3S/c1-31(2)37(35,36)25-17-15-22(16-18-25)21-11-13-23(14-12-21)26-20-29-33(30-26)28(34)32-19-7-6-10-27(32)24-8-4-3-5-9-24/h3-5,8-9,11-18,20,27H,6-7,10,19H2,1-2H3/t27-/m1/s1
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n/an/a<5n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195575
PNG
((R)-(3-(4-(2-morpholinopyrimidin-5-yl)phenyl)-1H-1...)
Show SMILES O=C(N1CCCC[C@@H]1c1ccccc1)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C28H29N7O2/c36-28(34-13-5-4-8-25(34)22-6-2-1-3-7-22)35-20-31-26(32-35)23-11-9-21(10-12-23)24-18-29-27(30-19-24)33-14-16-37-17-15-33/h1-3,6-7,9-12,18-20,25H,4-5,8,13-17H2/t25-/m1/s1
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Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195574
PNG
((R)-(2-phenylpiperidin-1-yl)(3-(4-(pyridin-3-yl)ph...)
Show SMILES O=C(N1CCCC[C@@H]1c1ccccc1)n1cnc(n1)-c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C25H23N5O/c31-25(29-16-5-4-10-23(29)20-7-2-1-3-8-20)30-18-27-24(28-30)21-13-11-19(12-14-21)22-9-6-15-26-17-22/h1-3,6-9,11-15,17-18,23H,4-5,10,16H2/t23-/m1/s1
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Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195570
PNG
((S)-4'-(2-(2-phenylpiperidine-1-carbonyl)-2H-1...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(cc1)-c1cnn(n1)C(=O)N1CCCC[C@H]1c1ccccc1
Show InChI InChI=1S/C27H24N4O3/c32-26(33)23-15-11-20(12-16-23)19-9-13-21(14-10-19)24-18-28-31(29-24)27(34)30-17-5-4-8-25(30)22-6-2-1-3-7-22/h1-3,6-7,9-16,18,25H,4-5,8,17H2,(H,32,33)/t25-/m0/s1
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Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195581
PNG
((2R,3R)-2-(3-ethynylphenyl)-1-(3-(4-(2-morpholinop...)
Show SMILES OC(=O)[C@@H]1CCCN([C@H]1c1cccc(c1)C#C)C(=O)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C31H29N7O4/c1-2-21-5-3-6-24(17-21)27-26(29(39)40)7-4-12-37(27)31(41)38-20-34-28(35-38)23-10-8-22(9-11-23)25-18-32-30(33-19-25)36-13-15-42-16-14-36/h1,3,5-6,8-11,17-20,26-27H,4,7,12-16H2,(H,39,40)/t26-,27+/m1/s1
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Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195571
PNG
((R)-4'-(2-(2-phenylpiperidine-1-carbonyl)-2H-1...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(cc1)-c1cnn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C27H24N4O3/c32-26(33)23-15-11-20(12-16-23)19-9-13-21(14-10-19)24-18-28-31(29-24)27(34)30-17-5-4-8-25(30)22-6-2-1-3-7-22/h1-3,6-7,9-16,18,25H,4-5,8,17H2,(H,32,33)/t25-/m1/s1
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Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195580
PNG
((2R,3R)-1-(3-(4-(2-morpholinopyrimidin-5-yl)phenyl...)
Show SMILES OC(=O)[C@@H]1CCCN([C@H]1c1ccccc1)C(=O)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C29H29N7O4/c37-27(38)24-7-4-12-35(25(24)21-5-2-1-3-6-21)29(39)36-19-32-26(33-36)22-10-8-20(9-11-22)23-17-30-28(31-18-23)34-13-15-40-16-14-34/h1-3,5-6,8-11,17-19,24-25H,4,7,12-16H2,(H,37,38)/t24-,25+/m1/s1
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Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195575
PNG
((R)-(3-(4-(2-morpholinopyrimidin-5-yl)phenyl)-1H-1...)
Show SMILES O=C(N1CCCC[C@@H]1c1ccccc1)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C28H29N7O2/c36-28(34-13-5-4-8-25(34)22-6-2-1-3-7-22)35-20-31-26(32-35)23-11-9-21(10-12-23)24-18-29-27(30-19-24)33-14-16-37-17-15-33/h1-3,6-7,9-12,18-20,25H,4-5,8,13-17H2/t25-/m1/s1
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Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195573
PNG
((R)-4'-(1-(2-phenylpiperidine-1-carbonyl)-1H-1...)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)-c1ncn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C26H25N5O3S/c27-35(33,34)23-15-13-20(14-16-23)19-9-11-22(12-10-19)25-28-18-31(29-25)26(32)30-17-5-4-8-24(30)21-6-2-1-3-7-21/h1-3,6-7,9-16,18,24H,4-5,8,17H2,(H2,27,33,34)/t24-/m1/s1
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Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Membrane-bound transcription factor site-1 protease


(Homo sapiens (Human))
BDBM50216194
PNG
(CHEMBL391935 | N-(2-chlorophenethyl)-N-(pyrrolidin...)
Show SMILES Cc1ccccc1C1CCCN(Cc2ccc(cc2)C(=O)N(CCc2ccccc2Cl)C2CCNC2)C1 |w:31.33,7.7|
Show InChI InChI=1S/C32H38ClN3O/c1-24-7-2-4-10-30(24)28-9-6-19-35(23-28)22-25-12-14-27(15-13-25)32(37)36(29-16-18-34-21-29)20-17-26-8-3-5-11-31(26)33/h2-5,7-8,10-15,28-29,34H,6,9,16-23H2,1H3
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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
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195578
PNG
((2R, 4R)-1-(3-(4-(2-morpholinopyrimidin-5-yl)pheny...)
Show SMILES OC(=O)[C@@H]1CCN([C@H](C1)c1ccccc1)C(=O)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C29H29N7O4/c37-27(38)23-10-11-35(25(16-23)21-4-2-1-3-5-21)29(39)36-19-32-26(33-36)22-8-6-20(7-9-22)24-17-30-28(31-18-24)34-12-14-40-15-13-34/h1-9,17-19,23,25H,10-16H2,(H,37,38)/t23-,25-/m1/s1
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Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195572
PNG
((R)-N,N-dimethyl-4'-(2-(2-phenylpiperidine-1-c...)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)-c1cnn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C28H29N5O3S/c1-31(2)37(35,36)25-17-15-22(16-18-25)21-11-13-23(14-12-21)26-20-29-33(30-26)28(34)32-19-7-6-10-27(32)24-8-4-3-5-9-24/h3-5,8-9,11-18,20,27H,6-7,10,19H2,1-2H3/t27-/m1/s1
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Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50078322
PNG
(CHEMBL3414710)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)C1CC1)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C16H18F2N2OS/c17-11-3-4-12(13(18)6-11)16-8-21-14(9-1-2-9)5-10(16)7-22-15(19)20-16/h3-4,6,9-10,14H,1-2,5,7-8H2,(H2,19,20)/t10-,14+,16-/s2
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Eurofarma Laboratorios S.A.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA


J Med Chem 58: 2678-702 (2015)


Article DOI: 10.1021/jm501833t
BindingDB Entry DOI: 10.7270/Q2W37Z1D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50078321
PNG
(CHEMBL3414711 | US9260455, 7)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](CC(C)C)C2)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C17H22F2N2OS/c1-10(2)5-13-6-11-8-23-16(20)21-17(11,9-22-13)14-4-3-12(18)7-15(14)19/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3,(H2,20,21)/t11-,13-,17-/s2
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Eurofarma Laboratorios S.A.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA


J Med Chem 58: 2678-702 (2015)


Article DOI: 10.1021/jm501833t
BindingDB Entry DOI: 10.7270/Q2W37Z1D
More data for this
Ligand-Target Pair
Membrane-bound transcription factor site-1 protease


(Homo sapiens (Human))
BDBM50216201
PNG
(CHEMBL233987 | N-(2-methoxyphenethyl)-4-(6-aza-bic...)
Show SMILES COc1ccccc1CCN(C1CCNC1)C(=O)c1ccc(CN2CC3CC2CCC3)cc1 |w:11.11,25.27,27.30,THB:22:23:26:30.29.28|
Show InChI InChI=1S/C28H37N3O2/c1-33-27-8-3-2-6-23(27)14-16-31(26-13-15-29-18-26)28(32)24-11-9-21(10-12-24)19-30-20-22-5-4-7-25(30)17-22/h2-3,6,8-12,22,25-26,29H,4-5,7,13-20H2,1H3
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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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50078324
PNG
(CHEMBL3414708 | US9260455, 8)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](COC)C2)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C15H18F2N2O2S/c1-20-6-11-4-9-7-22-14(18)19-15(9,8-21-11)12-3-2-10(16)5-13(12)17/h2-3,5,9,11H,4,6-8H2,1H3,(H2,18,19)/t9-,11+,15-/s2
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Eurofarma Laboratorios S.A.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA


J Med Chem 58: 2678-702 (2015)


Article DOI: 10.1021/jm501833t
BindingDB Entry DOI: 10.7270/Q2W37Z1D
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195574
PNG
((R)-(2-phenylpiperidin-1-yl)(3-(4-(pyridin-3-yl)ph...)
Show SMILES O=C(N1CCCC[C@@H]1c1ccccc1)n1cnc(n1)-c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C25H23N5O/c31-25(29-16-5-4-10-23(29)20-7-2-1-3-8-20)30-18-27-24(28-30)21-13-11-19(12-14-21)22-9-6-15-26-17-22/h1-3,6-9,11-15,17-18,23H,4-5,10,16H2/t23-/m1/s1
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Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Membrane-bound transcription factor site-1 protease


(Homo sapiens (Human))
BDBM50216180
PNG
(CHEMBL233799 | N-(2-methoxyphenethyl)-N-(pyrrolidi...)
Show SMILES COc1ccccc1CCN(C1CCNC1)C(=O)c1ccc(CN2CCCC(C2)c2ccccc2C)cc1 |w:11.11,27.31|
Show InChI InChI=1S/C33H41N3O2/c1-25-8-3-5-11-31(25)29-10-7-20-35(24-29)23-26-13-15-28(16-14-26)33(37)36(30-17-19-34-22-30)21-18-27-9-4-6-12-32(27)38-2/h3-6,8-9,11-16,29-30,34H,7,10,17-24H2,1-2H3
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n/an/a 37n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50078349
PNG
(CHEMBL3414707 | US9260455, 3)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C14H16F2N2OS/c1-8-4-9-6-20-13(17)18-14(9,7-19-8)11-3-2-10(15)5-12(11)16/h2-3,5,8-9H,4,6-7H2,1H3,(H2,17,18)/t8-,9-,14-/s2
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n/an/a 39n/an/an/an/an/an/a



Eurofarma Laboratorios S.A.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA


J Med Chem 58: 2678-702 (2015)


Article DOI: 10.1021/jm501833t
BindingDB Entry DOI: 10.7270/Q2W37Z1D
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195573
PNG
((R)-4'-(1-(2-phenylpiperidine-1-carbonyl)-1H-1...)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)-c1ncn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C26H25N5O3S/c27-35(33,34)23-15-13-20(14-16-23)19-9-11-22(12-10-19)25-28-18-31(29-25)26(32)30-17-5-4-8-24(30)21-6-2-1-3-7-21/h1-3,6-7,9-16,18,24H,4-5,8,17H2,(H2,27,33,34)/t24-/m1/s1
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n/an/a 48n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195571
PNG
((R)-4'-(2-(2-phenylpiperidine-1-carbonyl)-2H-1...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(cc1)-c1cnn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C27H24N4O3/c32-26(33)23-15-11-20(12-16-23)19-9-13-21(14-10-19)24-18-28-31(29-24)27(34)30-17-5-4-8-25(30)22-6-2-1-3-7-22/h1-3,6-7,9-16,18,25H,4-5,8,17H2,(H,32,33)/t25-/m1/s1
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n/an/a 59n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50078323
PNG
(CHEMBL3414709)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](CC)C2)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C15H18F2N2OS/c1-2-11-5-9-7-21-14(18)19-15(9,8-20-11)12-4-3-10(16)6-13(12)17/h3-4,6,9,11H,2,5,7-8H2,1H3,(H2,18,19)/t9-,11-,15-/s2
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n/an/a 59n/an/an/an/an/an/a



Eurofarma Laboratorios S.A.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA


J Med Chem 58: 2678-702 (2015)


Article DOI: 10.1021/jm501833t
BindingDB Entry DOI: 10.7270/Q2W37Z1D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50078320
PNG
(CHEMBL3414700 | US9260455, 4)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)C(F)F)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C14H14F4N2OS/c15-8-1-2-9(10(16)4-8)14-6-21-11(12(17)18)3-7(14)5-22-13(19)20-14/h1-2,4,7,11-12H,3,5-6H2,(H2,19,20)/t7-,11+,14-/s2
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n/an/a 59n/an/an/an/an/an/a



Eurofarma Laboratorios S.A.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA


J Med Chem 58: 2678-702 (2015)


Article DOI: 10.1021/jm501833t
BindingDB Entry DOI: 10.7270/Q2W37Z1D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM142394
PNG
(US8933221, 4)
Show SMILES NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c1ccc(F)cc1F |t:1|
Show InChI InChI=1S/C14H15F3N2OS/c15-5-10-3-8-6-21-13(18)19-14(8,7-20-10)11-2-1-9(16)4-12(11)17/h1-2,4,8,10H,3,5-7H2,(H2,18,19)/t8-,10+,14-/m0/s1
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n/an/a 61n/an/an/an/an/an/a



Eurofarma Laboratorios S.A.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA


J Med Chem 58: 2678-702 (2015)


Article DOI: 10.1021/jm501833t
BindingDB Entry DOI: 10.7270/Q2W37Z1D
More data for this
Ligand-Target Pair
Membrane-bound transcription factor site-1 protease


(Homo sapiens (Human))
BDBM50216199
PNG
(4-(2-aza-bicyclo[2.2.1]heptan-2-ylmethyl)-N-(2-met...)
Show SMILES COc1ccccc1CCN(C1CCNC1)C(=O)c1ccc(CN2CC3CCC2C3)cc1 |w:11.11,25.27,28.29,TLB:22:23:27.26:29|
Show InChI InChI=1S/C27H35N3O2/c1-32-26-5-3-2-4-22(26)13-15-30(25-12-14-28-17-25)27(31)23-9-6-20(7-10-23)18-29-19-21-8-11-24(29)16-21/h2-7,9-10,21,24-25,28H,8,11-19H2,1H3
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n/an/a 95n/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 (Human))
BDBM50216188
PNG
(CHEMBL233422 | N-(2-methoxyphenethyl)-4-(((1S,2S)-...)
Show SMILES COc1ccccc1CCN(C1CCNC1)C(=O)c1ccc(CN[C@H]2CCCC[C@@H]2O)cc1 |w:11.11|
Show InChI InChI=1S/C27H37N3O3/c1-33-26-9-5-2-6-21(26)15-17-30(23-14-16-28-19-23)27(32)22-12-10-20(11-13-22)18-29-24-7-3-4-8-25(24)31/h2,5-6,9-13,23-25,28-29,31H,3-4,7-8,14-19H2,1H3/t23?,24-,25-/m0/s1
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n/an/a 100n/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 (Human))
BDBM50216193
PNG
(CHEMBL233609 | N-(2-methoxyphenethyl)-4-(((S)-2-(m...)
Show SMILES COC[C@@H]1CCCN1Cc1ccc(cc1)C(=O)N(CCc1ccccc1OC)C1CCNC1 |w:28.30|
Show InChI InChI=1S/C27H37N3O3/c1-32-20-25-7-5-16-29(25)19-21-9-11-23(12-10-21)27(31)30(24-13-15-28-18-24)17-14-22-6-3-4-8-26(22)33-2/h3-4,6,8-12,24-25,28H,5,7,13-20H2,1-2H3/t24?,25-/m0/s1
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n/an/a 140n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50078321
PNG
(CHEMBL3414711 | US9260455, 7)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](CC(C)C)C2)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C17H22F2N2OS/c1-10(2)5-13-6-11-8-23-16(20)21-17(11,9-22-13)14-4-3-12(18)7-15(14)19/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3,(H2,20,21)/t11-,13-,17-/s2
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n/an/a 150n/an/an/an/an/an/a



Eurofarma Laboratorios S.A.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon Green]KK-OH as substrate after 3 hrs by fluorescence polarization ass...


J Med Chem 58: 2678-702 (2015)


Article DOI: 10.1021/jm501833t
BindingDB Entry DOI: 10.7270/Q2W37Z1D
More data for this
Ligand-Target Pair
Membrane-bound transcription factor site-1 protease


(Homo sapiens (Human))
BDBM50216197
PNG
(CHEMBL233610 | N-(2-methoxyphenethyl)-4-(((S)-2-(m...)
Show SMILES COc1ccccc1CCN(C1CCNC1)C(=O)c1ccc(CN2CCCC(C2)C(N)=O)cc1 |w:11.11,27.31|
Show InChI InChI=1S/C27H36N4O3/c1-34-25-7-3-2-5-21(25)13-16-31(24-12-14-29-17-24)27(33)22-10-8-20(9-11-22)18-30-15-4-6-23(19-30)26(28)32/h2-3,5,7-11,23-24,29H,4,6,12-19H2,1H3,(H2,28,32)
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n/an/a 160n/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 (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 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 (Human))
BDBM50216204
PNG
(CHEMBL394028 | N-(2-methoxyphenethyl)-4-(piperidin...)
Show SMILES COc1ccccc1CCN(C1CCNC1)C(=O)c1ccc(CN2CCCCC2)cc1 |w:11.11|
Show InChI InChI=1S/C26H35N3O2/c1-31-25-8-4-3-7-22(25)14-18-29(24-13-15-27-19-24)26(30)23-11-9-21(10-12-23)20-28-16-5-2-6-17-28/h3-4,7-12,24,27H,2,5-6,13-20H2,1H3
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n/an/a 250n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM142369
PNG
(US8933221, 10)
Show SMILES NC1=N[C@]2(COCC[C@H]2CS1)c1ccc(F)cc1F |r,t:1|
Show InChI InChI=1/C13H14F2N2OS/c14-9-1-2-10(11(15)5-9)13-7-18-4-3-8(13)6-19-12(16)17-13/h1-2,5,8H,3-4,6-7H2,(H2,16,17)/t8-,13-/s2
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n/an/a 265n/an/an/an/an/an/a



Eurofarma Laboratorios S.A.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA


J Med Chem 58: 2678-702 (2015)


Article DOI: 10.1021/jm501833t
BindingDB Entry DOI: 10.7270/Q2W37Z1D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50078322
PNG
(CHEMBL3414710)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)C1CC1)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C16H18F2N2OS/c17-11-3-4-12(13(18)6-11)16-8-21-14(9-1-2-9)5-10(16)7-22-15(19)20-16/h3-4,6,9-10,14H,1-2,5,7-8H2,(H2,19,20)/t10-,14+,16-/s2
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Eurofarma Laboratorios S.A.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon Green]KK-OH as substrate after 3 hrs by fluorescence polarization ass...


J Med Chem 58: 2678-702 (2015)


Article DOI: 10.1021/jm501833t
BindingDB Entry DOI: 10.7270/Q2W37Z1D
More data for this
Ligand-Target Pair
Membrane-bound transcription factor site-1 protease


(Homo sapiens (Human))
BDBM50216206
PNG
(CHEMBL393989 | N-(2-methoxyphenethyl)-4-(benzyloxy...)
Show SMILES COc1ccccc1CCN(C1CCNC1)C(=O)c1ccc(OCc2ccccc2)cc1 |w:11.11|
Show InChI InChI=1S/C27H30N2O3/c1-31-26-10-6-5-9-22(26)16-18-29(24-15-17-28-19-24)27(30)23-11-13-25(14-12-23)32-20-21-7-3-2-4-8-21/h2-14,24,28H,15-20H2,1H3
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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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50078352
PNG
(CHEMBL3414705)
Show SMILES [H][C@@]12COC[C@@]1(N=C(N)SC2)c1ccc(F)cc1F |r,t:7|
Show InChI InChI=1/C12H12F2N2OS/c13-8-1-2-9(10(14)3-8)12-6-17-4-7(12)5-18-11(15)16-12/h1-3,7H,4-6H2,(H2,15,16)/t7-,12-/s2
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Eurofarma Laboratorios S.A.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA


J Med Chem 58: 2678-702 (2015)


Article DOI: 10.1021/jm501833t
BindingDB Entry DOI: 10.7270/Q2W37Z1D
More data for this
Ligand-Target Pair
Membrane-bound transcription factor site-1 protease


(Homo sapiens (Human))
BDBM50216191
PNG
(CHEMBL232587 | N-(2,6-dichlorophenethyl)-4-((dieth...)
Show SMILES CCN(CC)Cc1ccc(cc1)C(=O)N(CCc1c(Cl)cccc1Cl)C1CCNC1 |w:25.26|
Show InChI InChI=1S/C24H31Cl2N3O/c1-3-28(4-2)17-18-8-10-19(11-9-18)24(30)29(20-12-14-27-16-20)15-13-21-22(25)6-5-7-23(21)26/h5-11,20,27H,3-4,12-17H2,1-2H3
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n/an/a 430n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50078323
PNG
(CHEMBL3414709)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](CC)C2)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C15H18F2N2OS/c1-2-11-5-9-7-21-14(18)19-15(9,8-20-11)12-4-3-10(16)6-13(12)17/h3-4,6,9,11H,2,5,7-8H2,1H3,(H2,18,19)/t9-,11-,15-/s2
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Eurofarma Laboratorios S.A.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon Green]KK-OH as substrate after 3 hrs by fluorescence polarization ass...


J Med Chem 58: 2678-702 (2015)


Article DOI: 10.1021/jm501833t
BindingDB Entry DOI: 10.7270/Q2W37Z1D
More data for this
Ligand-Target Pair
Membrane-bound transcription factor site-1 protease


(Homo sapiens (Human))
BDBM50216187
PNG
(CHEMBL232777 | N-(3-chlorophenethyl)-4-(benzyloxy)...)
Show SMILES Clc1cccc(CCN(C2CCNC2)C(=O)c2ccc(OCc3ccccc3)cc2)c1 |w:9.8|
Show InChI InChI=1S/C26H27ClN2O2/c27-23-8-4-7-20(17-23)14-16-29(24-13-15-28-18-24)26(30)22-9-11-25(12-10-22)31-19-21-5-2-1-3-6-21/h1-12,17,24,28H,13-16,18-19H2
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n/an/a 510n/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 (Human))
BDBM50216196
PNG
(CHEMBL231776 | N-(2-methoxyphenethyl)-4-((diethyla...)
Show SMILES CCN(CC)Cc1ccc(cc1)C(=O)N(CCc1ccccc1OC)C1CCNC1 |w:25.26|
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 (Human))
BDBM50216183
PNG
(CHEMBL233573 | N-(2-chlorophenethyl)-4-(benzyloxy)...)
Show SMILES Clc1ccccc1CCN(C1CCNC1)C(=O)c1ccc(OCc2ccccc2)cc1 |w:10.10|
Show InChI InChI=1S/C26H27ClN2O2/c27-25-9-5-4-8-21(25)15-17-29(23-14-16-28-18-23)26(30)22-10-12-24(13-11-22)31-19-20-6-2-1-3-7-20/h1-13,23,28H,14-19H2
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n/an/a 590n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50078320
PNG
(CHEMBL3414700 | US9260455, 4)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)C(F)F)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C14H14F4N2OS/c15-8-1-2-9(10(16)4-8)14-6-21-11(12(17)18)3-7(14)5-22-13(19)20-14/h1-2,4,7,11-12H,3,5-6H2,(H2,19,20)/t7-,11+,14-/s2
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n/an/a 670n/an/an/an/an/an/a



Eurofarma Laboratorios S.A.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon Green]KK-OH as substrate after 3 hrs by fluorescence polarization ass...


J Med Chem 58: 2678-702 (2015)


Article DOI: 10.1021/jm501833t
BindingDB Entry DOI: 10.7270/Q2W37Z1D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50078349
PNG
(CHEMBL3414707 | US9260455, 3)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C14H16F2N2OS/c1-8-4-9-6-20-13(17)18-14(9,7-19-8)11-3-2-10(15)5-12(11)16/h2-3,5,8-9H,4,6-7H2,1H3,(H2,17,18)/t8-,9-,14-/s2
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n/an/a 700n/an/an/an/an/an/a



Eurofarma Laboratorios S.A.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon Green]KK-OH as substrate after 3 hrs by fluorescence polarization ass...


J Med Chem 58: 2678-702 (2015)


Article DOI: 10.1021/jm501833t
BindingDB Entry DOI: 10.7270/Q2W37Z1D
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195576
PNG
(cis-1-(3-(4-(2-morpholinopyrimidin-5-yl)phenyl)-1H...)
Show SMILES OC(=O)C1CCN(C(C1)c1ccccc1)C(=O)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1/C29H29N7O4/c37-27(38)23-10-11-35(25(16-23)21-4-2-1-3-5-21)29(39)36-19-32-26(33-36)22-8-6-20(7-9-22)24-17-30-28(31-18-24)34-12-14-40-15-13-34/h1-9,17-19,23,25H,10-16H2,(H,37,38)
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n/an/a 710n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Membrane-bound transcription factor site-1 protease


(Homo sapiens (Human))
BDBM50216207
PNG
(CHEMBL233572 | N-(2-chlorophenethyl)-4-((diethylam...)
Show SMILES CCN(CC)Cc1ccc(cc1)C(=O)N(CCc1ccccc1Cl)C1CCNC1 |w:24.25|
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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50078351
PNG
(CHEMBL3414703)
Show SMILES COC[C@H]1CSC(N)=N[C@]1(C)c1ccc(F)cc1F |r,c:7|
Show InChI InChI=1/C13H16F2N2OS/c1-13(10-4-3-9(14)5-11(10)15)8(6-18-2)7-19-12(16)17-13/h3-5,8H,6-7H2,1-2H3,(H2,16,17)/t8-,13-/s2
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n/an/a 850n/an/an/an/an/an/a



Eurofarma Laboratorios S.A.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA


J Med Chem 58: 2678-702 (2015)


Article DOI: 10.1021/jm501833t
BindingDB Entry DOI: 10.7270/Q2W37Z1D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50078324
PNG
(CHEMBL3414708 | US9260455, 8)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](COC)C2)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C15H18F2N2O2S/c1-20-6-11-4-9-7-22-14(18)19-15(9,8-21-11)12-3-2-10(16)5-13(12)17/h2-3,5,9,11H,4,6-8H2,1H3,(H2,18,19)/t9-,11+,15-/s2
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n/an/a 850n/an/an/an/an/an/a



Eurofarma Laboratorios S.A.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon Green]KK-OH as substrate after 3 hrs by fluorescence polarization ass...


J Med Chem 58: 2678-702 (2015)


Article DOI: 10.1021/jm501833t
BindingDB Entry DOI: 10.7270/Q2W37Z1D
More data for this
Ligand-Target Pair
Membrane-bound transcription factor site-1 protease


(Homo sapiens (Human))
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
Beta-secretase 1


(Homo sapiens (Human))
BDBM142394
PNG
(US8933221, 4)
Show SMILES NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c1ccc(F)cc1F |t:1|
Show InChI InChI=1S/C14H15F3N2OS/c15-5-10-3-8-6-21-13(18)19-14(8,7-20-10)11-2-1-9(16)4-12(11)17/h1-2,4,8,10H,3,5-7H2,(H2,18,19)/t8-,10+,14-/m0/s1
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n/an/a 1.07E+3n/an/an/an/an/an/a



Eurofarma Laboratorios S.A.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon Green]KK-OH as substrate after 3 hrs by fluorescence polarization ass...


J Med Chem 58: 2678-702 (2015)


Article DOI: 10.1021/jm501833t
BindingDB Entry DOI: 10.7270/Q2W37Z1D
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195579
PNG
((2S,3S)-1-(3-(4-(2-morpholinopyrimidin-5-yl)phenyl...)
Show SMILES OC(=O)[C@H]1CCCN([C@@H]1c1ccccc1)C(=O)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C29H29N7O4/c37-27(38)24-7-4-12-35(25(24)21-5-2-1-3-6-21)29(39)36-19-32-26(33-36)22-10-8-20(9-11-22)23-17-30-28(31-18-23)34-13-15-40-16-14-34/h1-3,5-6,8-11,17-19,24-25H,4,7,12-16H2,(H,37,38)/t24-,25+/m0/s1
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n/an/a 1.10E+3n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Membrane-bound transcription factor site-1 protease


(Homo sapiens (Human))
BDBM50216186
PNG
(CHEMBL232577 | N-(2-chlorophenethyl)-4-isopropoxy-...)
Show SMILES CC(C)Oc1ccc(cc1)C(=O)N(CCc1ccccc1Cl)C1CCNC1 |w:22.23|
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
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