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Compile Data Set for Download or QSAR

Found 123 hits Enz. Inhib. hit(s) with Target = 'Acyl-protein thioesterase 1'   
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-protein thioesterase 1


(Homo sapiens (Human))
BDBM50211276
PNG
(CHEMBL1891894)
Show SMILES CCC1CCCCN1C(=O)n1ncc(n1)C(O)(c1ccccc1)c1ccccc1
Show InChI InChI=1/C23H26N4O2/c1-2-20-15-9-10-16-26(20)22(28)27-24-17-21(25-27)23(29,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,17,20,29H,2,9-10,15-16H2,1H3
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n/an/a>1n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human APT1


Medchemcomm 5: 268-276 (2014)

More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM50496629
PNG
(CHEMBL3133031)
Show SMILES CCCCCCCCCC[C@H]1[C@H](CCCCS(=O)(=O)CCCN(C)C)OC1=O
Show InChI InChI=1S/C22H43NO4S/c1-4-5-6-7-8-9-10-11-15-20-21(27-22(20)24)16-12-13-18-28(25,26)19-14-17-23(2)3/h20-21H,4-19H2,1-3H3/t20-,21-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of APT1 (unknown origin)


Medchemcomm 5: 268-276 (2014)

More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM50336546
PNG
(CHEMBL1673415 | Palmostatin B)
Show SMILES CCCCCCCCCC[C@H]1[C@H](CCc2ccc(OC)c(OC)c2)OC1=O
Show InChI InChI=1/C23H36O4/c1-4-5-6-7-8-9-10-11-12-19-20(27-23(19)24)15-13-18-14-16-21(25-2)22(17-18)26-3/h14,16-17,19-20H,4-13,15H2,1-3H3/t19-,20-/s2
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n/an/a 5.40n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of APT1 (unknown origin)


Medchemcomm 5: 268-276 (2014)

More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM50496626
PNG
(CHEMBL1903566)
Show SMILES CC(C)(C)C1CCN(CC1)C(=O)n1ncc(n1)C(O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H30N4O2/c1-24(2,3)19-14-16-28(17-15-19)23(30)29-26-18-22(27-29)25(31,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,31H,14-17H2,1-3H3
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n/an/a 17n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human APT1


Medchemcomm 5: 268-276 (2014)

More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM50496628
PNG
(CHEMBL3133034)
Show SMILES CCCCCCCCCCCCCCCCS(=O)(=O)N[C@H]1C[C@@H]2N(C1)C(=O)c1cc(ccc1N(CCN)C2=O)C(=O)N[C@@H](CSC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(=O)OC
Show InChI InChI=1S/C50H81N5O7S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-64(60,61)53-42-35-46-49(58)54(31-30-51)45-28-27-41(34-43(45)48(57)55(46)36-42)47(56)52-44(50(59)62-6)37-63-32-29-40(5)26-22-25-39(4)24-21-23-38(2)3/h23,25,27-29,34,42,44,46,53H,7-22,24,26,30-33,35-37,51H2,1-6H3,(H,52,56)/b39-25+,40-29+/t42-,44-,46-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of APT1 (unknown origin)


Medchemcomm 5: 268-276 (2014)

More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM50496625
PNG
(CHEMBL3133033)
Show SMILES OC(c1cnn(n1)C(=O)N1CCCCC1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H22N4O2/c26-20(24-14-8-3-9-15-24)25-22-16-19(23-25)21(27,17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-2,4-7,10-13,16,27H,3,8-9,14-15H2
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n/an/a<30n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human APT1


Medchemcomm 5: 268-276 (2014)

More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50228403
PNG
((R)-8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-met...)
Show SMILES CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1
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n/an/a 71n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FAP (unknown origin) preincubated for 20 mins followed by Nle-Pro-AMC addition measured for 40 mins by continuous fluorescence assay


ACS Med Chem Lett 7: 498-501 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00027
BindingDB Entry DOI: 10.7270/Q2CN75SM
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM50496630
PNG
(CHEMBL3133035)
Show SMILES CCCCCCCCCCCCCCCCS(=O)(=O)N[C@H]1C[C@@H]2N(C1)C(=O)c1cc(ccc1N(CCN)C2=O)C(=O)OC(C)(C)C
Show InChI InChI=1S/C35H58N4O6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-46(43,44)37-28-25-31-33(41)38(22-21-36)30-20-19-27(34(42)45-35(2,3)4)24-29(30)32(40)39(31)26-28/h19-20,24,28,31,37H,5-18,21-23,25-26,36H2,1-4H3/t28-,31-/m0/s1
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n/an/a 148n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of APT1 (unknown origin)


Medchemcomm 5: 268-276 (2014)

More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170923
PNG
(CHEMBL3806041)
Show SMILES N[C@H]1C[C@H](CC[C@@H]1c1cc(F)c(F)cc1F)N1Cc2cnc3nnc(C4CC4)n3c2C1
Show InChI InChI=1/C22H23F3N6/c23-16-7-18(25)17(24)6-15(16)14-4-3-13(5-19(14)26)30-9-12-8-27-22-29-28-21(11-1-2-11)31(22)20(12)10-30/h6-8,11,13-14,19H,1-5,9-10,26H2/t13-,14+,19-/s2
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n/an/a 280n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170921
PNG
(CHEMBL3806023)
Show SMILES Cc1nnc2ncc3CN(Cc3n12)[C@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1/C20H21F3N6/c1-10-26-27-20-25-7-11-8-28(9-19(11)29(10)20)12-2-3-13(18(24)4-12)14-5-16(22)17(23)6-15(14)21/h5-7,12-13,18H,2-4,8-9,24H2,1H3/t12-,13+,18-/s2
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n/an/a 280n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170922
PNG
(CHEMBL3805629)
Show SMILES Cc1nc2ncc3CN(Cc3n2n1)[C@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1/C20H21F3N6/c1-10-26-20-25-7-11-8-28(9-19(11)29(20)27-10)12-2-3-13(18(24)4-12)14-5-16(22)17(23)6-15(14)21/h5-7,12-13,18H,2-4,8-9,24H2,1H3/t12-,13+,18-/s2
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n/an/a 450n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92717
PNG
(Phenylboronic acid, 8)
Show SMILES OB(O)c1cc(F)cc(F)c1
Show InChI InChI=1S/C6H5BF2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,10-11H
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n/an/a 510n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170924
PNG
(CHEMBL3805346)
Show SMILES N[C@H]1C[C@H](CC[C@@H]1c1cc(F)c(F)cc1F)N1Cc2cnc3nc(nn3c2C1)C1CC1
Show InChI InChI=1/C22H23F3N6/c23-16-7-18(25)17(24)6-15(16)14-4-3-13(5-19(14)26)30-9-12-8-27-22-28-21(11-1-2-11)29-31(22)20(12)10-30/h6-8,11,13-14,19H,1-5,9-10,26H2/t13-,14+,19-/s2
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n/an/a 570n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM50336546
PNG
(CHEMBL1673415 | Palmostatin B)
Show SMILES CCCCCCCCCC[C@H]1[C@H](CCc2ccc(OC)c(OC)c2)OC1=O
Show InChI InChI=1/C23H36O4/c1-4-5-6-7-8-9-10-11-12-19-20(27-23(19)24)15-13-18-14-16-21(25-2)22(17-18)26-3/h14,16-17,19-20H,4-13,15H2,1-3H3/t19-,20-/s2
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n/an/a 670n/an/an/an/an/an/a



Groningen Research Institute of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of APT1


Bioorg Med Chem 19: 1376-80 (2011)


Article DOI: 10.1016/j.bmc.2010.11.025
BindingDB Entry DOI: 10.7270/Q2HX1D0X
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM50282567
PNG
(3,4-Dichlorophenyl boronic acid | 3,4-dichloro ben...)
Show SMILES OB(O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C6H5BCl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H
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n/an/a 1.10E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92718
PNG
(Phenylboronic acid, 10)
Show SMILES OB(O)c1cccc(Cl)c1
Show InChI InChI=1S/C6H6BClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H
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n/an/a 1.40E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170952
PNG
(CHEMBL3806310)
Show SMILES Cc1cc(O)nc2c3CN(Cc3nn12)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1/C20H20F3N5O2/c1-9-2-18(29)25-20-12-6-27(7-17(12)26-28(9)20)10-3-16(24)19(30-8-10)11-4-14(22)15(23)5-13(11)21/h2,4-5,10,16,19H,3,6-8,24H2,1H3,(H,25,29)/t10-,16+,19-/s2
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n/an/a 1.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170928
PNG
(CHEMBL3806239)
Show SMILES Cc1ccn2nc3CN(Cc3c2n1)[C@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1/C21H22F3N5/c1-11-4-5-29-21(26-11)15-9-28(10-20(15)27-29)12-2-3-13(19(25)6-12)14-7-17(23)18(24)8-16(14)22/h4-5,7-8,12-13,19H,2-3,6,9-10,25H2,1H3/t12-,13+,19-/s2
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n/an/a 1.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM26139
PNG
(1-benzothiophen-2-ylboranediol | 1-benzothiophen-2...)
Show SMILES OB(O)c1cc2ccccc2s1
Show InChI InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
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n/an/a 2.30E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92719
PNG
(Phenylboronic acid, 12)
Show SMILES NCCOB(c1ccccc1)c1cccc(COCc2cccc(c2)B(OCCN)c2ccccc2)c1
Show InChI InChI=1S/C30H34B2N2O3/c33-17-19-36-31(27-11-3-1-4-12-27)29-15-7-9-25(21-29)23-35-24-26-10-8-16-30(22-26)32(37-20-18-34)28-13-5-2-6-14-28/h1-16,21-22H,17-20,23-24,33-34H2
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n/an/a 2.60E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92720
PNG
(Phenylboronic acid, 13)
Show SMILES NCCOB(c1ccccc1)c1ccc(COCc2ccc(cc2)B(OCCN)c2ccccc2)cc1
Show InChI InChI=1S/C30H34B2N2O3/c33-19-21-36-31(27-7-3-1-4-8-27)29-15-11-25(12-16-29)23-35-24-26-13-17-30(18-14-26)32(37-22-20-34)28-9-5-2-6-10-28/h1-18H,19-24,33-34H2
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n/an/a 2.70E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170933
PNG
(CHEMBL3804994)
Show SMILES Cc1ccnc2c3CN(Cc3nn12)[C@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1/C21H22F3N5/c1-11-4-5-26-21-15-9-28(10-20(15)27-29(11)21)12-2-3-13(19(25)6-12)14-7-17(23)18(24)8-16(14)22/h4-5,7-8,12-13,19H,2-3,6,9-10,25H2,1H3/t12-,13+,19-/s2
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n/an/a 2.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92721
PNG
(Phenylboronic acid, 14)
Show SMILES CN(C)CCOB(c1ccccc1)c1cccc(COCc2cccc(c2)B(OCCN(C)C)c2ccccc2)c1
Show InChI InChI=1S/C34H42B2N2O3/c1-37(2)21-23-40-35(31-15-7-5-8-16-31)33-19-11-13-29(25-33)27-39-28-30-14-12-20-34(26-30)36(41-24-22-38(3)4)32-17-9-6-10-18-32/h5-20,25-26H,21-24,27-28H2,1-4H3
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n/an/a 3.20E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92722
PNG
(Phenylboronic acid, 15)
Show SMILES OB(O)c1cc(Oc2ccccc2)ccc1I
Show InChI InChI=1S/C12H10BIO3/c14-12-7-6-10(8-11(12)13(15)16)17-9-4-2-1-3-5-9/h1-8,15-16H
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n/an/a 3.20E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170925
PNG
(CHEMBL3806026)
Show SMILES N[C@H]1C[C@H](CC[C@@H]1c1cc(F)ccc1F)N1Cc2nn3cccnc3c2C1
Show InChI InChI=1/C20H21F2N5/c21-12-2-5-17(22)15(8-12)14-4-3-13(9-18(14)23)26-10-16-19(11-26)25-27-7-1-6-24-20(16)27/h1-2,5-8,13-14,18H,3-4,9-11,23H2/t13-,14+,18-/s2
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n/an/a 3.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92723
PNG
(Phenylboronic acid, 16)
Show SMILES COC(=O)c1cc(cc(c1)N(=O)=O)B(O)O
Show InChI InChI=1S/C8H8BNO6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4,12-13H,1H3
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n/an/a 3.70E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92724
PNG
(Phenylboronic acid, 17)
Show SMILES CC(=O)c1cccc(c1)B(O)O
Show InChI InChI=1S/C8H9BO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5,11-12H,1H3
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n/an/a 3.90E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170919
PNG
(CHEMBL3805966)
Show SMILES Cc1cc2ncc3CN(Cc3n2n1)[C@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1/C21H22F3N5/c1-11-4-21-26-8-12-9-28(10-20(12)29(21)27-11)13-2-3-14(19(25)5-13)15-6-17(23)18(24)7-16(15)22/h4,6-8,13-14,19H,2-3,5,9-10,25H2,1H3/t13-,14+,19-/s2
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n/an/a 4.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170931
PNG
(CHEMBL3805871)
Show SMILES N[C@H]1C[C@H](CC[C@@H]1c1cc(F)c(F)cc1F)N1Cc2nn3ccc(nc3c2C1)C(F)(F)F
Show InChI InChI=1/C21H19F6N5/c22-14-7-16(24)15(23)6-12(14)11-2-1-10(5-17(11)28)31-8-13-18(9-31)30-32-4-3-19(21(25,26)27)29-20(13)32/h3-4,6-7,10-11,17H,1-2,5,8-9,28H2/t10-,11+,17-/s2
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n/an/a 4.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92725
PNG
(Phenylboronic acid, 18)
Show SMILES OB(O)c1ccc(Cl)cc1
Show InChI InChI=1S/C6H6BClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H
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n/an/a 4.60E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92726
PNG
(Phenylboronic acid, 19)
Show SMILES Cc1ccc(Br)c(c1)B(O)O
Show InChI InChI=1S/C7H8BBrO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,10-11H,1H3
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n/an/a 6.30E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170936
PNG
(CHEMBL3805179)
Show SMILES N[C@H]1C[C@H](CC[C@@H]1c1cc(F)c(F)cc1F)N1Cc2nn3c(ccnc3c2C1)C(F)(F)F
Show InChI InChI=1/C21H19F6N5/c22-14-7-16(24)15(23)6-12(14)11-2-1-10(5-17(11)28)31-8-13-18(9-31)30-32-19(21(25,26)27)3-4-29-20(13)32/h3-4,6-7,10-11,17H,1-2,5,8-9,28H2/t10-,11+,17-/s2
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n/an/a 6.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170955
PNG
(CHEMBL3805937)
Show SMILES N[C@H]1C[C@H](CO[C@@H]1c1cc(F)c(F)cc1F)N1Cc2nn3c(ccnc3c2C1)C(F)(F)F
Show InChI InChI=1/C20H17F6N5O/c21-12-5-14(23)13(22)4-10(12)18-15(27)3-9(8-32-18)30-6-11-16(7-30)29-31-17(20(24,25)26)1-2-28-19(11)31/h1-2,4-5,9,15,18H,3,6-8,27H2/t9-,15+,18-/s2
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n/an/a 7.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50177780
PNG
(CHEMBL3813856)
Show SMILES CCN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O
Show InChI InChI=1/C22H23FN8O2/c1-2-29-17(32)12-31-20(33)18-19(27-22(29)31)26-21(28-7-3-4-16(25)11-28)30(18)10-14-8-15(23)6-5-13(14)9-24/h5-6,8,16H,2-4,7,10-12,25H2,1H3/t16-/s2
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n/an/a 7.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FAP (unknown origin) preincubated for 20 mins followed by Nle-Pro-AMC addition measured for 40 mins by continuous fluorescence assay


ACS Med Chem Lett 7: 498-501 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00027
BindingDB Entry DOI: 10.7270/Q2CN75SM
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170920
PNG
(CHEMBL3806029)
Show SMILES Cc1cc2ncc3CN(Cc3n2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1/C20H20F3N5O/c1-10-2-19-25-6-11-7-27(8-18(11)28(19)26-10)12-3-17(24)20(29-9-12)13-4-15(22)16(23)5-14(13)21/h2,4-6,12,17,20H,3,7-9,24H2,1H3/t12-,17+,20-/s2
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n/an/a 7.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170934
PNG
(CHEMBL3806021)
Show SMILES Cc1ccnc2c3CN(Cc3nn12)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1/C20H20F3N5O/c1-10-2-3-25-20-13-7-27(8-18(13)26-28(10)20)11-4-17(24)19(29-9-11)12-5-15(22)16(23)6-14(12)21/h2-3,5-6,11,17,19H,4,7-9,24H2,1H3/t11-,17+,19-/s2
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n/an/a 9.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170960
PNG
(CHEMBL3804940)
Show SMILES Cc1ccn2nc3CN(Cc3c2n1)[C@@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1/C20H20F3N5O/c1-10-2-3-28-20(25-10)13-7-27(8-18(13)26-28)11-4-17(24)19(29-9-11)12-5-15(22)16(23)6-14(12)21/h2-3,5-6,11,17,19H,4,7-9,24H2,1H3/t11-,17-,19+/s2
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170954
PNG
(CHEMBL3804996)
Show SMILES Cc1cc(nc2c3CN(Cc3nn12)[C@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F)C(F)(F)F
Show InChI InChI=1/C22H21F6N5/c1-10-4-20(22(26,27)28)30-21-14-8-32(9-19(14)31-33(10)21)11-2-3-12(18(29)5-11)13-6-16(24)17(25)7-15(13)23/h4,6-7,11-12,18H,2-3,5,8-9,29H2,1H3/t11-,12+,18-/s2
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92727
PNG
(Phenylboronic acid, 20)
Show SMILES OB(O)c1cscc1Br
Show InChI InChI=1S/C4H4BBrO2S/c6-4-2-9-1-3(4)5(7)8/h1-2,7-8H
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n/an/a 1.02E+4n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170938
PNG
(CHEMBL3806164)
Show SMILES N[C@H]1C[C@@H](CC[C@@H]1c1cc(F)ccc1F)N1Cc2nn3cccnc3c2C1
Show InChI InChI=1/C20H21F2N5/c21-12-2-5-17(22)15(8-12)14-4-3-13(9-18(14)23)26-10-16-19(11-26)25-27-7-1-6-24-20(16)27/h1-2,5-8,13-14,18H,3-4,9-11,23H2/t13-,14-,18+/s2
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n/an/a 1.10E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM26140
PNG
(1-benzofuran-2-ylboranediol | 1-benzofuran-2-ylbor...)
Show SMILES OB(O)c1cc2ccccc2o1
Show InChI InChI=1S/C8H7BO3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
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n/an/a 1.35E+4n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM26996
PNG
(CHEMBL21485 | PhB(OH)2 | Phenyl-boronic acid | Phe...)
Show SMILES OB(O)c1ccccc1
Show InChI InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H
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n/an/a 1.48E+4n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170926
PNG
(CHEMBL3806003)
Show SMILES N[C@H]1C[C@H](CC[C@@H]1c1cc(F)c(F)cc1F)N1Cc2nn3cccnc3c2C1
Show InChI InChI=1/C20H20F3N5/c21-15-8-17(23)16(22)7-13(15)12-3-2-11(6-18(12)24)27-9-14-19(10-27)26-28-5-1-4-25-20(14)28/h1,4-5,7-8,11-12,18H,2-3,6,9-10,24H2/t11-,12+,18-/s2
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n/an/a 1.60E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM60417
PNG
(US9051329, Example 1)
Show SMILES CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O
Show InChI InChI=1/C21H21FN8O2/c1-27-16(31)11-30-19(32)17-18(25-20(27)30)26-21(28-6-2-3-15(24)10-28)29(17)9-13-7-14(22)5-4-12(13)8-23/h4-5,7,15H,2-3,6,9-11,24H2,1H3/t15-/s2
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n/an/a 1.63E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FAP (unknown origin) preincubated for 20 mins followed by Nle-Pro-AMC addition measured for 40 mins by continuous fluorescence assay


ACS Med Chem Lett 7: 498-501 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00027
BindingDB Entry DOI: 10.7270/Q2CN75SM
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM26132
PNG
((4-phenylphenyl)boranediol | Phenylboronic Acid, 1...)
Show SMILES OB(O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C12H11BO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,14-15H
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n/an/a 1.69E+4n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170929
PNG
(CHEMBL3805751)
Show SMILES Cc1ccn2nc3CN(Cc3c2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1/C20H20F3N5O/c1-10-2-3-28-20(25-10)13-7-27(8-18(13)26-28)11-4-17(24)19(29-9-11)12-5-15(22)16(23)6-14(12)21/h2-3,5-6,11,17,19H,4,7-9,24H2,1H3/t11-,17+,19-/s2
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n/an/a 1.80E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170957
PNG
(CHEMBL3806157)
Show SMILES Cc1cc2ncc3CN(Cc3n2n1)[C@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)ccc1F
Show InChI InChI=1/C21H23F2N5/c1-12-6-21-25-9-13-10-27(11-20(13)28(21)26-12)15-3-4-16(19(24)8-15)17-7-14(22)2-5-18(17)23/h2,5-7,9,15-16,19H,3-4,8,10-11,24H2,1H3/t15-,16+,19-/s2
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n/an/a 1.80E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170932
PNG
(CHEMBL3805502)
Show SMILES N[C@H]1C[C@H](CO[C@@H]1c1cc(F)c(F)cc1F)N1Cc2nn3ccc(nc3c2C1)C(F)(F)F
Show InChI InChI=1/C20H17F6N5O/c21-12-5-14(23)13(22)4-10(12)18-15(27)3-9(8-32-18)30-6-11-16(7-30)29-31-2-1-17(20(24,25)26)28-19(11)31/h1-2,4-5,9,15,18H,3,6-8,27H2/t9-,15+,18-/s2
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n/an/a 2.30E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170958
PNG
(CHEMBL3804982)
Show SMILES Cc1cc2nc3CN(Cc3cn2n1)[C@@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)ccc1F
Show InChI InChI=1/C21H23F2N5/c1-12-6-21-25-20-11-27(9-13(20)10-28(21)26-12)15-3-4-16(19(24)8-15)17-7-14(22)2-5-18(17)23/h2,5-7,10,15-16,19H,3-4,8-9,11,24H2,1H3/t15-,16-,19+/s2
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n/an/a 2.40E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170939
PNG
(CHEMBL3806052)
Show SMILES N[C@H]1C[C@H](CO[C@@H]1c1cc(F)ccc1F)N1Cc2nn3nccnc3c2C1
Show InChI InChI=1/C18H18F2N6O/c19-10-1-2-14(20)12(5-10)17-15(21)6-11(9-27-17)25-7-13-16(8-25)24-26-18(13)22-3-4-23-26/h1-5,11,15,17H,6-9,21H2/t11-,15+,17-/s2
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n/an/a 3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAP


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
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