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Compile Data Set for Download or QSAR

Found 101 hits Enz. Inhib. hit(s) with Target = 'Acyl-protein thioesterase 1/2'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acyl-protein thioesterase 1/2


(Rattus norvegicus)
BDBM50326390
PNG
((2S,4S)-1-({(2S,4S)-4-[2-(1,3-Dihydro-2H-isoindol-...)
Show SMILES F[C@H]1C[C@@H](C#N)N(C1)C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
Show InChI InChI=1S/C20H21FN4O3/c21-15-7-16(8-22)25(11-15)20(28)17-5-14(19(27)23-17)6-18(26)24-9-12-3-1-2-4-13(12)10-24/h1-4,14-17H,5-7,9-11H2,(H,23,27)/t14-,15-,16-,17-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of FAP (unknown origin)


J Med Chem 62: 7874-7884 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00642
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1/2


(Rattus norvegicus)
BDBM50431242
PNG
(CHEMBL2333026)
Show SMILES C[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C13H18BN3O4/c1-9(16-12(18)10-4-6-15-7-5-10)13(19)17-8-2-3-11(17)14(20)21/h4-7,9,11,20-21H,2-3,8H2,1H3,(H,16,18)/t9-,11+/m1/s1
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n/an/a>36n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of FAP (unknown origin)


J Med Chem 62: 7874-7884 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00642
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1/2


(Rattus norvegicus)
BDBM50050513
PNG
((R)-1-((S)-2-amino-3-methylbutanoyl)pyrrolidin-2-y...)
Show SMILES CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C9H19BN2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8,14-15H,3-5,11H2,1-2H3/t7-,8-/m0/s1
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n/an/a 66n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of FAP (unknown origin)


J Med Chem 62: 7874-7884 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00642
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 1/2


(Rattus norvegicus)
BDBM50534235
PNG
(CHEMBL4464819)
Show SMILES Cc1nc(CN2C3=NCCN3c3nc(N4CCC[C@@H](N)C4)n(CC(=O)C4CC4)c3C2=O)nc2ccccc12
Show InChI InChI=1S/C27H31N9O2/c1-16-19-6-2-3-7-20(19)31-22(30-16)15-36-25(38)23-24(34-12-10-29-26(34)36)32-27(33-11-4-5-18(28)13-33)35(23)14-21(37)17-8-9-17/h2-3,6-7,17-18H,4-5,8-15,28H2,1H3/t18-/m1/s1
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n/an/a 107n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by f...


Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1/2


(Rattus norvegicus)
BDBM119786
PNG
(US8691832, 5)
Show SMILES CC#CCn1c(nc2N3CCCN=C3N(Cc3nc(C)c4ccccc4n3)C(=O)c12)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C27H31N9O/c1-3-4-14-34-23-24(32-27(34)33-13-7-9-19(28)16-33)35-15-8-12-29-26(35)36(25(23)37)17-22-30-18(2)20-10-5-6-11-21(20)31-22/h5-6,10-11,19H,7-9,12-17,28H2,1-2H3/t19-/m1/s1
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n/an/a 268n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by f...


Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
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=1S/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-/m0/s1
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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)
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=1S/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-/m0/s1
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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
Acyl-protein thioesterase 1/2


(Rattus norvegicus)
BDBM119782
PNG
(US8691832, 1)
Show SMILES CC#CCn1c(nc2N3CCN=C3N(Cc3nc(C)c4ccccc4n3)C(=O)c12)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C26H29N9O/c1-3-4-13-33-22-23(31-26(33)32-12-7-8-18(27)15-32)34-14-11-28-25(34)35(24(22)36)16-21-29-17(2)19-9-5-6-10-20(19)30-21/h5-6,9-10,18H,7-8,11-16,27H2,1-2H3/t18-/m1/s1
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n/an/a 367n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by f...


Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
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=1S/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-/m0/s1
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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
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=1S/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-/m0/s1
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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 1/2


(Rattus norvegicus)
BDBM119788
PNG
(US8691832, 7)
Show SMILES CC(C)=CCn1c(nc2N3CCN=C3N(Cc3nc(C)c4ccccc4n3)C(=O)c12)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C27H33N9O/c1-17(2)10-13-34-23-24(32-27(34)33-12-6-7-19(28)15-33)35-14-11-29-26(35)36(25(23)37)16-22-30-18(3)20-8-4-5-9-21(20)31-22/h4-5,8-10,19H,6-7,11-16,28H2,1-3H3/t19-/m1/s1
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n/an/a 755n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by f...


Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
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=1S/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-/m1/s1
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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=1S/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-/m0/s1
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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
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=1S/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-/m0/s1
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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 1/2


(Rattus norvegicus)
BDBM119799
PNG
(US8691832, 18)
Show SMILES Cc1nc(CN2C3=NCCN3c3nc(N4CCC[C@@H](N)C4)n(CC4CCC4)c3C2=O)nc2ccccc12
Show InChI InChI=1S/C27H33N9O/c1-17-20-9-2-3-10-21(20)31-22(30-17)16-36-25(37)23-24(34-13-11-29-26(34)36)32-27(33-12-5-8-19(28)15-33)35(23)14-18-6-4-7-18/h2-3,9-10,18-19H,4-8,11-16,28H2,1H3/t19-/m1/s1
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n/an/a 3.05E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by f...


Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1/2


(Rattus norvegicus)
BDBM119791
PNG
(US8691832, 10)
Show SMILES Cc1nc(CN2C3=NCCN3c3nc(N4CCC[C@@H](N)C4)n(CC4CC4)c3C2=O)nc2ccccc12
Show InChI InChI=1S/C26H31N9O/c1-16-19-6-2-3-7-20(19)30-21(29-16)15-35-24(36)22-23(33-12-10-28-25(33)35)31-26(34(22)13-17-8-9-17)32-11-4-5-18(27)14-32/h2-3,6-7,17-18H,4-5,8-15,27H2,1H3/t18-/m1/s1
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n/an/a 3.12E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by f...


Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
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=1S/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-/m0/s1
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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
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=1S/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-/m0/s1
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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=1S/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-/m0/s1
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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 1/2


(Rattus norvegicus)
BDBM119789
PNG
(US8691832, 8)
Show SMILES Cc1nc(CN2C3=NCCN3c3nc(N4CCC[C@@H](N)C4)n(Cc4cccc(F)c4)c3C2=O)nc2ccccc12
Show InChI InChI=1S/C29H30FN9O/c1-18-22-9-2-3-10-23(22)34-24(33-18)17-39-27(40)25-26(37-13-11-32-28(37)39)35-29(36-12-5-8-21(31)16-36)38(25)15-19-6-4-7-20(30)14-19/h2-4,6-7,9-10,14,21H,5,8,11-13,15-17,31H2,1H3/t21-/m1/s1
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n/an/a 4.62E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by f...


Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1/2


(Rattus norvegicus)
BDBM119790
PNG
(US8691832, 9)
Show SMILES Cc1nc(CN2C3=NCCN3c3nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4)c3C2=O)nc2ccccc12
Show InChI InChI=1S/C29H31N9O/c1-19-22-11-5-6-12-23(22)33-24(32-19)18-38-27(39)25-26(36-15-13-31-28(36)38)34-29(35-14-7-10-21(30)17-35)37(25)16-20-8-3-2-4-9-20/h2-6,8-9,11-12,21H,7,10,13-18,30H2,1H3/t21-/m1/s1
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n/an/a 4.64E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by f...


Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
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=1S/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-/m0/s1
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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=1S/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-/m1/s1
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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=1S/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-/m1/s1
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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=1S/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-/m1/s1
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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=1S/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-/m1/s1
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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
Acyl-protein thioesterase 1/2


(Rattus norvegicus)
BDBM119784
PNG
(US8691832, 3)
Show SMILES Cc1nc(CN2C3=NCCN3c3nc(N4CCC[C@@H](N)C4)n(Cc4cc(F)ccc4F)c3C2=O)nc2ccccc12
Show InChI InChI=1S/C29H29F2N9O/c1-17-21-6-2-3-7-23(21)35-24(34-17)16-40-27(41)25-26(38-12-10-33-28(38)40)36-29(37-11-4-5-20(32)15-37)39(25)14-18-13-19(30)8-9-22(18)31/h2-3,6-9,13,20H,4-5,10-12,14-16,32H2,1H3/t20-/m1/s1
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n/an/a 9.92E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by f...


Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
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=1S/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+/m0/s1
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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=1S/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-/m0/s1
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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)
BDBM50170938
PNG
(CHEMBL3806164)
Show SMILES N[C@H]1C[C@@H](CC[C@@H]1c1cc(F)ccc1F)N1Cc2nn3cccnc3c2C1
Show InChI InChI=1S/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+/m1/s1
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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 1/2


(Rattus norvegicus)
BDBM50534236
PNG
(CHEMBL4563476)
Show SMILES Cc1nc(CN2C3=NCCN3c3nc(N4CCC[C@@H](N)C4)n(Cc4cc(F)cs4)c3C2=O)nc2ccccc12
Show InChI InChI=1S/C27H28FN9OS/c1-16-20-6-2-3-7-21(20)32-22(31-16)14-37-25(38)23-24(35-10-8-30-26(35)37)33-27(34-9-4-5-18(29)12-34)36(23)13-19-11-17(28)15-39-19/h2-3,6-7,11,15,18H,4-5,8-10,12-14,29H2,1H3/t18-/m1/s1
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n/an/a 1.14E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by f...


Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1/2


(Rattus norvegicus)
BDBM119798
PNG
(US8691832, 17)
Show SMILES Cc1nc(CN2C3=NCCN3c3nc(N4CCC[C@@H](N)C4)n(CC4CC4(F)F)c3C2=O)nc2ccccc12
Show InChI InChI=1S/C26H29F2N9O/c1-15-18-6-2-3-7-19(18)32-20(31-15)14-37-23(38)21-22(35-10-8-30-24(35)37)33-25(34-9-4-5-17(29)13-34)36(21)12-16-11-26(16,27)28/h2-3,6-7,16-17H,4-5,8-14,29H2,1H3/t16?,17-/m1/s1
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n/an/a 1.47E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by f...


Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1/2


(Rattus norvegicus)
BDBM119800
PNG
(US8691832, 19)
Show SMILES Cc1nc(CN2C3=NCCN3c3nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4C#N)c3C2=O)nc2ccccc12
Show InChI InChI=1S/C30H30N10O/c1-19-23-10-4-5-11-24(23)35-25(34-19)18-40-28(41)26-27(38-14-12-33-29(38)40)36-30(37-13-6-9-22(32)17-37)39(26)16-21-8-3-2-7-20(21)15-31/h2-5,7-8,10-11,22H,6,9,12-14,16-18,32H2,1H3/t22-/m1/s1
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n/an/a 1.53E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by f...


Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
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=1S/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-/m0/s1
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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=1S/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-/m1/s1
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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
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=1S/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-/m1/s1
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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=1S/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-/m0/s1
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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
Acyl-protein thioesterase 1/2


(Rattus norvegicus)
BDBM119794
PNG
(US8691832, 13)
Show SMILES CC#CCn1c(nc2N3CCCN=C3N(Cc3cccc4ccccc34)C(=O)c12)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C28H31N7O/c1-2-3-16-33-24-25(31-28(33)32-15-7-12-22(29)19-32)34-17-8-14-30-27(34)35(26(24)36)18-21-11-6-10-20-9-4-5-13-23(20)21/h4-6,9-11,13,22H,7-8,12,14-19,29H2,1H3/t22-/m1/s1
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n/an/a 2.24E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by f...


Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
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=1S/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-/m1/s1
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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=1S/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+/m1/s1
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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)
BDBM50170959
PNG
(CHEMBL3805226)
Show SMILES Cc1cc2nc3CN(Cc3cn2n1)[C@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)ccc1F
Show InChI InChI=1S/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-/m0/s1
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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
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=1S/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-/m1/s1
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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
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170956
PNG
(CHEMBL3805294)
Show SMILES Cc1cc2ncc3CN(Cc3n2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)ccc1F
Show InChI InChI=1S/C20H21F2N5O/c1-11-4-19-24-7-12-8-26(9-18(12)27(19)25-11)14-6-17(23)20(28-10-14)15-5-13(21)2-3-16(15)22/h2-5,7,14,17,20H,6,8-10,23H2,1H3/t14-,17+,20-/m1/s1
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n/an/a 3.50E+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 1/2


(Rattus norvegicus)
BDBM119792
PNG
(US8691832, 11)
Show SMILES COc1ccc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3CC#CC)N3CCCN=C23)cc1
Show InChI InChI=1S/C25H31N7O2/c1-3-4-14-30-21-22(28-25(30)29-13-5-7-19(26)17-29)31-15-6-12-27-24(31)32(23(21)33)16-18-8-10-20(34-2)11-9-18/h8-11,19H,5-7,12-17,26H2,1-2H3/t19-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by f...


Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
More data for this
Ligand-Target Pair
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170918
PNG
(CHEMBL3806179)
Show SMILES Cc1cc2ncc3CN(Cc3n2n1)[C@@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)ccc1F
Show InChI InChI=1S/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+/m1/s1
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n/an/a 5.30E+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)
BDBM162377
PNG
(US9051329, Example 2)
Show SMILES CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c1c2=O
Show InChI InChI=1S/C21H22N8O2/c1-26-16(30)12-29-19(31)17-18(24-20(26)29)25-21(27-8-4-7-15(23)11-27)28(17)10-14-6-3-2-5-13(14)9-22/h2-3,5-6,15H,4,7-8,10-12,23H2,1H3/t15-/m1/s1
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n/an/a 5.36E+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
Lysosomal phospholipase A1


(Rattus norvegicus)
BDBM50170953
PNG
(CHEMBL3805154)
Show SMILES Cc1cc(O)n2nc3CN(Cc3c2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1S/C20H20F3N5O2/c1-9-2-18(29)28-20(25-9)12-6-27(7-17(12)26-28)10-3-16(24)19(30-8-10)11-4-14(22)15(23)5-13(11)21/h2,4-5,10,16,19,29H,3,6-8,24H2,1H3/t10-,16+,19-/m1/s1
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n/an/a 5.50E+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)
BDBM50170937
PNG
(CHEMBL3804854)
Show SMILES Cc1ccn2nc3CN(Cc3c2n1)[C@@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1S/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+/m1/s1
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n/an/a 5.70E+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)
BDBM50170940
PNG
(CHEMBL3805353)
Show SMILES N[C@H]1C[C@H](CO[C@@H]1c1cc(F)ccc1F)N1Cc2nn3cncnc3c2C1
Show InChI InChI=1S/C18H18F2N6O/c19-10-1-2-14(20)12(3-10)17-15(21)4-11(7-27-17)25-5-13-16(6-25)24-26-9-22-8-23-18(13)26/h1-3,8-9,11,15,17H,4-7,21H2/t11-,15+,17-/m1/s1
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n/an/a 5.80E+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
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