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BDBM50320123 CHEMBL1082996::trans-N-(2-(3-chlorophenyl)cyclopropyl)-3-(2-((S)-2-cyanopyrrolidin-1-yl)-2-oxoethylamino)-3-methylbutanamide

SMILES: CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)CC(=O)N1C[C@@H](F)C[C@H]1C#C

InChI Key: InChIKey=SJTHJFXLNKJCTG-MANSERQUSA-N

Data: 6 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50320123   
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))
BDBM50320123
PNG
(CHEMBL1082996 | trans-N-(2-(3-chlorophenyl)cyclopr...)
Show SMILES CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)CC(=O)N1C[C@@H](F)C[C@H]1C#C
Show InChI InChI=1S/C22H26ClFN2O2/c1-4-17-9-16(24)13-26(17)21(28)12-22(2,3)11-20(27)25-19-10-18(19)14-6-5-7-15(23)8-14/h1,5-8,16-19H,9-13H2,2-3H3,(H,25,27)/t16-,17+,18+,19-/m0/s1
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PC sid
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Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of FAP


Bioorg Med Chem Lett 20: 3596-600 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.124
BindingDB Entry DOI: 10.7270/Q29Z953W
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50320123
PNG
(CHEMBL1082996 | trans-N-(2-(3-chlorophenyl)cyclopr...)
Show SMILES CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)CC(=O)N1C[C@@H](F)C[C@H]1C#C
Show InChI InChI=1S/C22H26ClFN2O2/c1-4-17-9-16(24)13-26(17)21(28)12-22(2,3)11-20(27)25-19-10-18(19)14-6-5-7-15(23)8-14/h1,5-8,16-19H,9-13H2,2-3H3,(H,25,27)/t16-,17+,18+,19-/m0/s1
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PC sid
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n/an/a 15n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 20: 3596-600 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.124
BindingDB Entry DOI: 10.7270/Q29Z953W
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50320123
PNG
(CHEMBL1082996 | trans-N-(2-(3-chlorophenyl)cyclopr...)
Show SMILES CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)CC(=O)N1C[C@@H](F)C[C@H]1C#C
Show InChI InChI=1S/C22H26ClFN2O2/c1-4-17-9-16(24)13-26(17)21(28)12-22(2,3)11-20(27)25-19-10-18(19)14-6-5-7-15(23)8-14/h1,5-8,16-19H,9-13H2,2-3H3,(H,25,27)/t16-,17+,18+,19-/m0/s1
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n/an/a 847n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in presence of 50% human serum


Bioorg Med Chem Lett 20: 3596-600 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.124
BindingDB Entry DOI: 10.7270/Q29Z953W
More data for this
Ligand-Target Pair
Dipeptidyl peptidase VIII


(Homo sapiens (Human))
BDBM50320123
PNG
(CHEMBL1082996 | trans-N-(2-(3-chlorophenyl)cyclopr...)
Show SMILES CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)CC(=O)N1C[C@@H](F)C[C@H]1C#C
Show InChI InChI=1S/C22H26ClFN2O2/c1-4-17-9-16(24)13-26(17)21(28)12-22(2,3)11-20(27)25-19-10-18(19)14-6-5-7-15(23)8-14/h1,5-8,16-19H,9-13H2,2-3H3,(H,25,27)/t16-,17+,18+,19-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of DPP8


Bioorg Med Chem Lett 20: 3596-600 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.124
BindingDB Entry DOI: 10.7270/Q29Z953W
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))
BDBM50320123
PNG
(CHEMBL1082996 | trans-N-(2-(3-chlorophenyl)cyclopr...)
Show SMILES CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)CC(=O)N1C[C@@H](F)C[C@H]1C#C
Show InChI InChI=1S/C22H26ClFN2O2/c1-4-17-9-16(24)13-26(17)21(28)12-22(2,3)11-20(27)25-19-10-18(19)14-6-5-7-15(23)8-14/h1,5-8,16-19H,9-13H2,2-3H3,(H,25,27)/t16-,17+,18+,19-/m0/s1
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PC cid
PC sid
UniChem
Article
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n/an/a>1.00E+5n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of DPP2


Bioorg Med Chem Lett 20: 3596-600 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.124
BindingDB Entry DOI: 10.7270/Q29Z953W
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50320123
PNG
(CHEMBL1082996 | trans-N-(2-(3-chlorophenyl)cyclopr...)
Show SMILES CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)CC(=O)N1C[C@@H](F)C[C@H]1C#C
Show InChI InChI=1S/C22H26ClFN2O2/c1-4-17-9-16(24)13-26(17)21(28)12-22(2,3)11-20(27)25-19-10-18(19)14-6-5-7-15(23)8-14/h1,5-8,16-19H,9-13H2,2-3H3,(H,25,27)/t16-,17+,18+,19-/m0/s1
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PC cid
PC sid
UniChem
Article
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n/an/a 210n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in presence of 50% rat serum


Bioorg Med Chem Lett 20: 3596-600 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.124
BindingDB Entry DOI: 10.7270/Q29Z953W
More data for this
Ligand-Target Pair