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Compile Data Set for Download or QSAR

Found 1149 hits with Last Name = 'rombach' and Initial = 'd'   
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
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50569654
PNG
(CHEMBL4875383 | US11802133, Example 239)
Show SMILES [H][C@@]12CN(CC[C@]1([H])OCC(=O)N2)C(=O)N1CC(C1)OCc1ccc(Cl)cc1Oc1ccccc1 |r|
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TBA



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More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50569652
PNG
(CHEMBL4874643 | US11802133, Example 221)
Show SMILES [H][C@@]12CN(CC[C@]1([H])OCC(=O)N2)C(=O)N1CC(CCc2ccc(cc2Br)C(F)(F)F)C1 |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50569653
PNG
(CHEMBL4865707 | US11802133, Example 229)
Show SMILES [H][C@@]12CN(CC[C@]1([H])OCC(=O)N2)C(=O)N1CC(OCc2ccc(C)c(c2)C(F)(F)F)C1C |r|
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More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50569650
PNG
(CHEMBL4848022 | US11802133, Example 54)
Show SMILES [H][C@@]12CN(CC[C@]1([H])OCC(=O)N2)C(=O)N1CCC(COc2ccc(cc2Cl)C(F)(F)F)CC1 |r|
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More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631222
PNG
((4aR,8aS)-6-(4-((2-chloro-4-fluorophenoxy)methyl)-...)
Show SMILES CC1(COc2ccc(F)cc2Cl)CCN(CC1)C(=O)N1CC[C@@H]2OCC(=O)N[C@@H]2C1 |r|
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More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50569655
PNG
(CHEMBL4869836 | US11802133, Example 279)
Show SMILES [H][C@@]12CN(CC[C@]1([H])OCC(=O)N2)C(=O)N1CC(CCc2ccc(cc2F)C(F)(F)F)C1 |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50569651
PNG
(CHEMBL4871897 | US11802133, Example 108)
Show SMILES [H][C@@]12CN(CC[C@]1([H])OCC(=O)N2)C(=O)N1CC(C1)OCc1ccc(c(Cl)c1)C(F)(F)F |r|
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Ligand-Target Pair
Beta-secretase 2


(Mus musculus (Mouse))
BDBM165913
PNG
(US9067924, 7)
Show SMILES CC1C(N)=N[C@@](C)(CCS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,c:3|
Show InChI InChI=1S/C19H20F2N4O3S/c1-11-17(22)25-19(2,7-8-29(11,27)28)14-9-13(4-5-15(14)21)24-18(26)16-6-3-12(20)10-23-16/h3-6,9-11H,7-8H2,1-2H3,(H2,22,25)(H,24,26)/t11?,19-/m0/s1
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US Patent
n/an/a 2n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
An ELISA assay (using a pair of mouse anti-human-TMEM27 antibodies, raised against the extracellular domain of TMEM27) is used for detection of TMEM2...


US Patent US9067924 (2015)


BindingDB Entry DOI: 10.7270/Q2R21049
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631260
PNG
(US11802133, Example 139)
Show SMILES Fc1cccc(c1CCC1CN(C1)C(=O)N1CC[C@@H]2OCC(=O)N[C@@H]2C1)C(F)(F)F |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631282
PNG
(US11802133, Example 219)
Show SMILES Cc1ccc(CCC2CN(C2)C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)c(c1)C(F)(F)F |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631219
PNG
(US11802133, Example 75)
Show SMILES FC(F)(F)c1ccc(COC2CN(C2)C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)c(Cl)c1 |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631297
PNG
(US11802133, Example 234)
Show SMILES FC(F)(F)c1cnc(COC2CN(C2)C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)cc1C(F)(F)F |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631296
PNG
(US11802133, Example 233 | US11802133, Example 236 ...)
Show SMILES CC1C(CN1C(=O)N1CC[C@@H]2OCC(=O)N[C@@H]2C1)OCc1ccc(cc1F)C(F)(F)F |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631271
PNG
(US11802133, Example 208)
Show SMILES FC(F)(F)c1ccc(OC2CCN(CC2)C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)cc1C1CC1 |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631275
PNG
(US11802133, Example 212)
Show SMILES Fc1c(OC2CCN(CC2)C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)ccc(Cl)c1-c1ccc(Cl)cc1 |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631281
PNG
(US11802133, Example 218)
Show SMILES COc1cccc(c1CCC1CN(C1)C(=O)N1CC[C@@H]2OCC(=O)N[C@@H]2C1)C(F)(F)F |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631283
PNG
(US11802133, Example 220)
Show SMILES CC(=O)c1cc(ccc1CCC1CN(C1)C(=O)N1CC[C@@H]2OCC(=O)N[C@@H]2C1)C(F)(F)F |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631287
PNG
(US11802133, Example 224)
Show SMILES Clc1ccc(COC2CN(C2)C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)cc1Cl |r|
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Ligand-Target Pair
Beta-secretase 1


(Mus musculus (Mouse))
BDBM165909
PNG
(US9067924, 3)
Show SMILES C[C@]1(CCS(=O)(=O)CC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:9|
Show InChI InChI=1S/C18H18ClFN4O3S/c1-18(6-7-28(26,27)10-16(21)24-18)13-8-12(3-4-14(13)20)23-17(25)15-5-2-11(19)9-22-15/h2-5,8-9H,6-7,10H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
An ELISA assay (using a pair of mouse anti-human-TMEM27 antibodies, raised against the extracellular domain of TMEM27) is used for detection of TMEM2...


US Patent US9067924 (2015)


BindingDB Entry DOI: 10.7270/Q2R21049
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631208
PNG
(US11802133, Example 58)
Show SMILES FC(F)(F)c1ccc(CC2CCN(CC2)C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)c(c1)C1CCCC1 |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631218
PNG
(US11802133, Example 74)
Show SMILES C[C@H]1CN(CC[C@H]1COc1ccc(F)cc1Cl)C(=O)N1CC[C@@H]2OCC(=O)N[C@@H]2C1 |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631352
PNG
(US11802133, Example 289)
Show SMILES Fc1cccc(c1\C=C\C1CN(C1)C(=O)N1CC[C@@H]2OCC(=O)N[C@@H]2C1)C(F)(F)F |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631250
PNG
(US11802133, Example 115)
Show SMILES COc1cc(ccc1COC1CN(C1)C(=O)N1CC[C@@H]2OCC(=O)N[C@@H]2C1)C(F)(F)F |r|
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Ligand-Target Pair
Beta-secretase 2


(Mus musculus (Mouse))
BDBM165910
PNG
(US9067924, 4)
Show SMILES C[C@]1(CCS(=O)(=O)CC(N)=N1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,c:9|
Show InChI InChI=1S/C18H18F2N4O3S/c1-18(6-7-28(26,27)10-16(21)24-18)13-8-12(3-4-14(13)20)23-17(25)15-5-2-11(19)9-22-15/h2-5,8-9H,6-7,10H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
An ELISA assay (using a pair of mouse anti-human-TMEM27 antibodies, raised against the extracellular domain of TMEM27) is used for detection of TMEM2...


US Patent US9067924 (2015)


BindingDB Entry DOI: 10.7270/Q2R21049
More data for this
Ligand-Target Pair
Beta-secretase 1


(Mus musculus (Mouse))
BDBM165913
PNG
(US9067924, 7)
Show SMILES CC1C(N)=N[C@@](C)(CCS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,c:3|
Show InChI InChI=1S/C19H20F2N4O3S/c1-11-17(22)25-19(2,7-8-29(11,27)28)14-9-13(4-5-15(14)21)24-18(26)16-6-3-12(20)10-23-16/h3-6,9-11H,7-8H2,1-2H3,(H2,22,25)(H,24,26)/t11?,19-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
An ELISA assay (using a pair of mouse anti-human-TMEM27 antibodies, raised against the extracellular domain of TMEM27) is used for detection of TMEM2...


US Patent US9067924 (2015)


BindingDB Entry DOI: 10.7270/Q2R21049
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631158
PNG
(US11802133, Example 24 | US11802133, Example 7)
Show SMILES Fc1ccc(OCC2CCN(CC2)C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)c(Cl)c1 |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631184
PNG
(US11802133, Example 33)
Show SMILES Fc1cc(CC2CCN(CC2)C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)ccc1Cl |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631251
PNG
(US11802133, Example 116)
Show SMILES FC(F)(F)c1cc(Cl)ccc1COC1CN(C1)C(=O)N1CC[C@@H]2OCC(=O)N[C@@H]2C1 |r|
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Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM123867
PNG
(US8748418, 12)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(N[C@H]3CCc4cc(cnc34)C#N)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C23H24F3N5O/c1-21(2)23(25,26)22(3,31-19(28)12-32-21)16-9-15(5-6-17(16)24)30-18-7-4-14-8-13(10-27)11-29-20(14)18/h5-6,8-9,11,18,30H,4,7,12H2,1-3H3,(H2,28,31)/t18-,22+/m0/s1
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n/an/a 5n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...


US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Mus musculus (Mouse))
BDBM165909
PNG
(US9067924, 3)
Show SMILES C[C@]1(CCS(=O)(=O)CC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:9|
Show InChI InChI=1S/C18H18ClFN4O3S/c1-18(6-7-28(26,27)10-16(21)24-18)13-8-12(3-4-14(13)20)23-17(25)15-5-2-11(19)9-22-15/h2-5,8-9H,6-7,10H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
An ELISA assay (using a pair of mouse anti-human-TMEM27 antibodies, raised against the extracellular domain of TMEM27) is used for detection of TMEM2...


US Patent US9067924 (2015)


BindingDB Entry DOI: 10.7270/Q2R21049
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631278
PNG
(US11802133, Example 215)
Show SMILES Cc1ccc(CCC2CN(C2)C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)c(F)c1 |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631294
PNG
(US11802133, Example 231)
Show SMILES C[C@H]1CN(CC[C@H]1COc1cnc(c(C)c1)C(F)(F)F)C(=O)N1CC[C@@H]2OCC(=O)N[C@@H]2C1 |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631196
PNG
(US11802133, Example 46)
Show SMILES FC(F)(F)Oc1ccc(OCC2CCN(CC2)C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)c(Cl)c1 |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631197
PNG
(US11802133, Example 47)
Show SMILES Fc1cc(ccc1OCC1CN(C1)C(=O)N1CC[C@@H]2OCC(=O)N[C@@H]2C1)C(F)(F)F |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631225
PNG
(US11802133, Example 88)
Show SMILES COc1cc(COC2CN(C2)C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)ccc1C(F)(F)F |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631355
PNG
(US11802133, Example 292)
Show SMILES Cc1cc(ccc1COC1CN(C1)C(=O)N1CC[C@@H]2OCC(=O)N[C@@H]2C1)C(F)(F)F |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631178
PNG
(US11802133, Example 27 | US11802133, Example 29)
Show SMILES Fc1cc(ccc1COC1CN(C1)C(=O)N1CC[C@@H]2OCC(=O)N[C@@H]2C1)C(F)(F)F |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631312
PNG
(US11802133, Example 249)
Show SMILES FC(F)(F)c1ccc(COC2CN(C2)C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)c(c1)C(F)(F)F |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631314
PNG
(US11802133, Example 251)
Show SMILES Cc1cc(OC(F)(F)F)ccc1COC1CN(C1)C(=O)N1CC[C@@H]2OCC(=O)N[C@@H]2C1 |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631315
PNG
(US11802133, Example 252)
Show SMILES CC1C(CN1C(=O)N1CC[C@@H]2OCC(=O)N[C@@H]2C1)OCc1ccc(OC(F)(F)F)cc1C |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631240
PNG
(US11802133, Example 103 | US11802133, Example 104 ...)
Show SMILES CC1C(CN1C(=O)N1CC[C@@H]2OCC(=O)N[C@@H]2C1)OCc1ccc(cc1)C(F)(F)F |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631248
PNG
(US11802133, Example 113)
Show SMILES Fc1ccc(cc1COC1CN(C1)C(=O)N1CC[C@@H]2OCC(=O)N[C@@H]2C1)C(F)(F)F |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631249
PNG
(US11802133, Example 114)
Show SMILES Fc1cc(COC2CN(C2)C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)ccc1C(F)(F)F |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631279
PNG
(US11802133, Example 216)
Show SMILES COc1ccc(CCC2CN(C2)C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)c(c1)C(F)(F)F |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631203
PNG
(US11802133, Example 53)
Show SMILES FC(F)(F)c1ccc(CC2CCN(CC2)C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)c(c1)N1CCCC1 |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631223
PNG
(US11802133, Example 81)
Show SMILES FC(F)(F)c1ccc(CC2CCN(CC2)C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)c(c1)-c1cn[nH]c1 |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631224
PNG
(US11802133, Example 87)
Show SMILES Clc1ccc(COC2CN(C2)C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)c(Cl)c1 |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631350
PNG
(US11802133, Example 287)
Show SMILES Cc1ccc(\C=C\C2CN(C2)C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)c(F)c1 |r|
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Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM631328
PNG
((+)-(4aR,8aS)-6-[3-[3-(2-Azaspiro[3.3]heptan-2-yl)...)
Show SMILES FC(F)(F)c1ccc(OC2CN(C2)C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)cc1N1CC2(CCC2)C1 |r|
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Ligand-Target Pair
Beta-secretase 1


(Mus musculus (Mouse))
BDBM165907
PNG
(US9067924, 1)
Show SMILES C[C@]1(CCSCC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:7|
Show InChI InChI=1S/C18H18ClFN4OS/c1-18(6-7-26-10-16(21)24-18)13-8-12(3-4-14(13)20)23-17(25)15-5-2-11(19)9-22-15/h2-5,8-9H,6-7,10H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
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Similars

US Patent
n/an/a 6.30n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
An ELISA assay (using a pair of mouse anti-human-TMEM27 antibodies, raised against the extracellular domain of TMEM27) is used for detection of TMEM2...


US Patent US9067924 (2015)


BindingDB Entry DOI: 10.7270/Q2R21049
More data for this
Ligand-Target Pair
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