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BDBM15498 (3R,4S)-1-[6-(3-methanesulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine::Pyrrolidine-constrained phenethylamine 29g

SMILES: CS(=O)(=O)c1cccc(c1)-c1cc(ncn1)N1C[C@H](N)[C@H](C1)c1cc(F)c(F)cc1F

InChI Key: InChIKey=OAWGQHXWGXOUKV-BEFAXECRSA-N

Data: 3 KI

PDB links: 1 PDB ID matches this monomer.

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 3 hits for monomerid = 15498   
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
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM15498
PNG
((3R,4S)-1-[6-(3-methanesulfonylphenyl)pyrimidin-4-...)
Show SMILES CS(=O)(=O)c1cccc(c1)-c1cc(ncn1)N1C[C@H](N)[C@H](C1)c1cc(F)c(F)cc1F
Show InChI InChI=1S/C21H19F3N4O2S/c1-31(29,30)13-4-2-3-12(5-13)20-8-21(27-11-26-20)28-9-15(19(25)10-28)14-6-17(23)18(24)7-16(14)22/h2-8,11,15,19H,9-10,25H2,1H3/t15-,19+/m1/s1
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PDB
Article
PubMed
3.40n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and meas...


Bioorg Med Chem Lett 17: 2005-12 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase VIII


(Homo sapiens (human))
BDBM15498
PNG
((3R,4S)-1-[6-(3-methanesulfonylphenyl)pyrimidin-4-...)
Show SMILES CS(=O)(=O)c1cccc(c1)-c1cc(ncn1)N1C[C@H](N)[C@H](C1)c1cc(F)c(F)cc1F
Show InChI InChI=1S/C21H19F3N4O2S/c1-31(29,30)13-4-2-3-12(5-13)20-8-21(27-11-26-20)28-9-15(19(25)10-28)14-6-17(23)18(24)7-16(14)22/h2-8,11,15,19H,9-10,25H2,1H3/t15-,19+/m1/s1
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PC sid
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Article
PubMed
6.44E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and meas...


Bioorg Med Chem Lett 17: 2005-12 (2007)

More data for this
Ligand-Target Pair
Dipeptidyl peptidase IX


(Homo sapiens (human))
BDBM15498
PNG
((3R,4S)-1-[6-(3-methanesulfonylphenyl)pyrimidin-4-...)
Show SMILES CS(=O)(=O)c1cccc(c1)-c1cc(ncn1)N1C[C@H](N)[C@H](C1)c1cc(F)c(F)cc1F
Show InChI InChI=1S/C21H19F3N4O2S/c1-31(29,30)13-4-2-3-12(5-13)20-8-21(27-11-26-20)28-9-15(19(25)10-28)14-6-17(23)18(24)7-16(14)22/h2-8,11,15,19H,9-10,25H2,1H3/t15-,19+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
1.09E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and meas...


Bioorg Med Chem Lett 17: 2005-12 (2007)

More data for this
Ligand-Target Pair