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BDBM50338471 CHEMBL1683105::trans-N-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)-N-methyl-1,2,3-thiadiazole-4-carboxamide

SMILES: CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)C(=O)c1csnn1

InChI Key: InChIKey=NDODKZUMWUDXJB-DJSGYFEHSA-N

Data: 5 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50338471   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Fibroblast activation protein alpha


(Homo sapiens (Human))
BDBM50338471
PNG
(CHEMBL1683105 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)C(=O)c1csnn1 |r,wU:8.9,2.1,wD:5.5,(17.41,-23.01,;17.41,-21.47,;16.08,-20.69,;14.74,-21.46,;13.41,-20.69,;13.42,-19.15,;14.74,-18.37,;16.08,-19.15,;12.09,-18.39,;12.08,-16.85,;10.75,-19.16,;9.42,-18.39,;9.41,-16.84,;8.08,-16.08,;8.07,-14.54,;6.75,-16.85,;6.75,-18.39,;8.08,-19.16,;8.08,-20.7,;18.75,-20.7,;18.75,-19.16,;20.08,-21.47,;20.24,-23,;21.75,-23.32,;22.52,-21.99,;21.49,-20.84,)|
Show InChI InChI=1S/C18H22F2N4OS/c1-24(18(25)17-10-26-23-22-17)14-5-2-11(3-6-14)16(21)9-12-8-13(19)4-7-15(12)20/h4,7-8,10-11,14,16H,2-3,5-6,9,21H2,1H3/t11-,14-,16-/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 FAP


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 9


(Homo sapiens (Human))
BDBM50338471
PNG
(CHEMBL1683105 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)C(=O)c1csnn1 |r,wU:8.9,2.1,wD:5.5,(17.41,-23.01,;17.41,-21.47,;16.08,-20.69,;14.74,-21.46,;13.41,-20.69,;13.42,-19.15,;14.74,-18.37,;16.08,-19.15,;12.09,-18.39,;12.08,-16.85,;10.75,-19.16,;9.42,-18.39,;9.41,-16.84,;8.08,-16.08,;8.07,-14.54,;6.75,-16.85,;6.75,-18.39,;8.08,-19.16,;8.08,-20.7,;18.75,-20.7,;18.75,-19.16,;20.08,-21.47,;20.24,-23,;21.75,-23.32,;22.52,-21.99,;21.49,-20.84,)|
Show InChI InChI=1S/C18H22F2N4OS/c1-24(18(25)17-10-26-23-22-17)14-5-2-11(3-6-14)16(21)9-12-8-13(19)4-7-15(12)20/h4,7-8,10-11,14,16H,2-3,5-6,9,21H2,1H3/t11-,14-,16-/m1/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP9


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338471
PNG
(CHEMBL1683105 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)C(=O)c1csnn1 |r,wU:8.9,2.1,wD:5.5,(17.41,-23.01,;17.41,-21.47,;16.08,-20.69,;14.74,-21.46,;13.41,-20.69,;13.42,-19.15,;14.74,-18.37,;16.08,-19.15,;12.09,-18.39,;12.08,-16.85,;10.75,-19.16,;9.42,-18.39,;9.41,-16.84,;8.08,-16.08,;8.07,-14.54,;6.75,-16.85,;6.75,-18.39,;8.08,-19.16,;8.08,-20.7,;18.75,-20.7,;18.75,-19.16,;20.08,-21.47,;20.24,-23,;21.75,-23.32,;22.52,-21.99,;21.49,-20.84,)|
Show InChI InChI=1S/C18H22F2N4OS/c1-24(18(25)17-10-26-23-22-17)14-5-2-11(3-6-14)16(21)9-12-8-13(19)4-7-15(12)20/h4,7-8,10-11,14,16H,2-3,5-6,9,21H2,1H3/t11-,14-,16-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase VIII


(Homo sapiens (Human))
BDBM50338471
PNG
(CHEMBL1683105 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)C(=O)c1csnn1 |r,wU:8.9,2.1,wD:5.5,(17.41,-23.01,;17.41,-21.47,;16.08,-20.69,;14.74,-21.46,;13.41,-20.69,;13.42,-19.15,;14.74,-18.37,;16.08,-19.15,;12.09,-18.39,;12.08,-16.85,;10.75,-19.16,;9.42,-18.39,;9.41,-16.84,;8.08,-16.08,;8.07,-14.54,;6.75,-16.85,;6.75,-18.39,;8.08,-19.16,;8.08,-20.7,;18.75,-20.7,;18.75,-19.16,;20.08,-21.47,;20.24,-23,;21.75,-23.32,;22.52,-21.99,;21.49,-20.84,)|
Show InChI InChI=1S/C18H22F2N4OS/c1-24(18(25)17-10-26-23-22-17)14-5-2-11(3-6-14)16(21)9-12-8-13(19)4-7-15(12)20/h4,7-8,10-11,14,16H,2-3,5-6,9,21H2,1H3/t11-,14-,16-/m1/s1
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n/an/a 7.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP8


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))
BDBM50338471
PNG
(CHEMBL1683105 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)C(=O)c1csnn1 |r,wU:8.9,2.1,wD:5.5,(17.41,-23.01,;17.41,-21.47,;16.08,-20.69,;14.74,-21.46,;13.41,-20.69,;13.42,-19.15,;14.74,-18.37,;16.08,-19.15,;12.09,-18.39,;12.08,-16.85,;10.75,-19.16,;9.42,-18.39,;9.41,-16.84,;8.08,-16.08,;8.07,-14.54,;6.75,-16.85,;6.75,-18.39,;8.08,-19.16,;8.08,-20.7,;18.75,-20.7,;18.75,-19.16,;20.08,-21.47,;20.24,-23,;21.75,-23.32,;22.52,-21.99,;21.49,-20.84,)|
Show InChI InChI=1S/C18H22F2N4OS/c1-24(18(25)17-10-26-23-22-17)14-5-2-11(3-6-14)16(21)9-12-8-13(19)4-7-15(12)20/h4,7-8,10-11,14,16H,2-3,5-6,9,21H2,1H3/t11-,14-,16-/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 QPP


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair