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BDBM50153384 CHEMBL364102::Trifluoro-acetate3-{(S)-2-[4-((R)-1-carboxy-2-methyl-propoxy)-benzylcarbamoyl]-pyrrolidin-1-yl}-1-(2,5-difluoro-benzyl)-3-oxo-propyl-ammonium;

SMILES: CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2cc(F)ccc2F)cc1)C(O)=O

InChI Key: InChIKey=GERHAXJHCLVDBJ-RYORKLGYSA-O

Data: 8 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 8 hits for monomerid = 50153384   
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))		BDBM50153384
PNG
(CHEMBL364102 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)
Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2cc(F)ccc2F)cc1)C(O)=O
Show InChI InChI=1S/C27H33F2N3O5/c1-16(2)25(27(35)36)37-21-8-5-17(6-9-21)15-31-26(34)23-4-3-11-32(23)24(33)14-20(30)13-18-12-19(28)7-10-22(18)29/h5-10,12,16,20,23,25H,3-4,11,13-15,30H2,1-2H3,(H,31,34)(H,35,36)/p+1/t20?,23-,25+/m0/s1
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n/an/a 2.10E+4n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of Fibroblast activation protein alpha (seprase)

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))		BDBM50153384
PNG
(CHEMBL364102 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)
Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2cc(F)ccc2F)cc1)C(O)=O
Show InChI InChI=1S/C27H33F2N3O5/c1-16(2)25(27(35)36)37-21-8-5-17(6-9-21)15-31-26(34)23-4-3-11-32(23)24(33)14-20(30)13-18-12-19(28)7-10-22(18)29/h5-10,12,16,20,23,25H,3-4,11,13-15,30H2,1-2H3,(H,31,34)(H,35,36)/p+1/t20?,23-,25+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of Quiescent cell prolyl dipeptidase

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 9


(Homo sapiens (Human))		BDBM50153384
PNG
(CHEMBL364102 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)
Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2cc(F)ccc2F)cc1)C(O)=O
Show InChI InChI=1S/C27H33F2N3O5/c1-16(2)25(27(35)36)37-21-8-5-17(6-9-21)15-31-26(34)23-4-3-11-32(23)24(33)14-20(30)13-18-12-19(28)7-10-22(18)29/h5-10,12,16,20,23,25H,3-4,11,13-15,30H2,1-2H3,(H,31,34)(H,35,36)/p+1/t20?,23-,25+/m0/s1
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n/an/a 8.60E+4n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of Dipeptidylpeptidase IX

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))		BDBM50153384
PNG
(CHEMBL364102 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)
Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2cc(F)ccc2F)cc1)C(O)=O
Show InChI InChI=1S/C27H33F2N3O5/c1-16(2)25(27(35)36)37-21-8-5-17(6-9-21)15-31-26(34)23-4-3-11-32(23)24(33)14-20(30)13-18-12-19(28)7-10-22(18)29/h5-10,12,16,20,23,25H,3-4,11,13-15,30H2,1-2H3,(H,31,34)(H,35,36)/p+1/t20?,23-,25+/m0/s1
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n/an/a 3.90E+4n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of prolyl endopeptidase

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50153384
PNG
(CHEMBL364102 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)
Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2cc(F)ccc2F)cc1)C(O)=O
Show InChI InChI=1S/C27H33F2N3O5/c1-16(2)25(27(35)36)37-21-8-5-17(6-9-21)15-31-26(34)23-4-3-11-32(23)24(33)14-20(30)13-18-12-19(28)7-10-22(18)29/h5-10,12,16,20,23,25H,3-4,11,13-15,30H2,1-2H3,(H,31,34)(H,35,36)/p+1/t20?,23-,25+/m0/s1
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n/an/a 0.480n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Xaa-Pro dipeptidase


(Homo sapiens (Human))		BDBM50153384
PNG
(CHEMBL364102 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)
Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2cc(F)ccc2F)cc1)C(O)=O
Show InChI InChI=1S/C27H33F2N3O5/c1-16(2)25(27(35)36)37-21-8-5-17(6-9-21)15-31-26(34)23-4-3-11-32(23)24(33)14-20(30)13-18-12-19(28)7-10-22(18)29/h5-10,12,16,20,23,25H,3-4,11,13-15,30H2,1-2H3,(H,31,34)(H,35,36)/p+1/t20?,23-,25+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of prolidase

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50153384
PNG
(CHEMBL364102 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)
Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2cc(F)ccc2F)cc1)C(O)=O
Show InChI InChI=1S/C27H33F2N3O5/c1-16(2)25(27(35)36)37-21-8-5-17(6-9-21)15-31-26(34)23-4-3-11-32(23)24(33)14-20(30)13-18-12-19(28)7-10-22(18)29/h5-10,12,16,20,23,25H,3-4,11,13-15,30H2,1-2H3,(H,31,34)(H,35,36)/p+1/t20?,23-,25+/m0/s1
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n/an/a 7.60E+4n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Potassium channel HERG

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase VIII


(Homo sapiens (Human))		BDBM50153384
PNG
(CHEMBL364102 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)
Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2cc(F)ccc2F)cc1)C(O)=O
Show InChI InChI=1S/C27H33F2N3O5/c1-16(2)25(27(35)36)37-21-8-5-17(6-9-21)15-31-26(34)23-4-3-11-32(23)24(33)14-20(30)13-18-12-19(28)7-10-22(18)29/h5-10,12,16,20,23,25H,3-4,11,13-15,30H2,1-2H3,(H,31,34)(H,35,36)/p+1/t20?,23-,25+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of Dipeptidylpeptidase VIII

Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair