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BDBM15518 (3R,4R)-1-(6-(3-(methylsulfonyl)phenyl)pyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)-piperidin-3-amine::(3R,4R)-1-[6-(3-methanesulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine::Piperidine-Constrained Phenethylamine 42

SMILES: CS(=O)(=O)c1cccc(c1)-c1cc(ncn1)N1CC[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F

InChI Key: InChIKey=GOBIXGZJSMAOFV-QRWLVFNGSA-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 = 15518   
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))
BDBM15518
PNG
((3R,4R)-1-(6-(3-(methylsulfonyl)phenyl)pyrimidin-4...)
Show SMILES CS(=O)(=O)c1cccc(c1)-c1cc(ncn1)N1CC[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1S/C22H21F3N4O2S/c1-32(30,31)14-4-2-3-13(7-14)21-10-22(28-12-27-21)29-6-5-15(20(26)11-29)16-8-18(24)19(25)9-17(16)23/h2-4,7-10,12,15,20H,5-6,11,26H2,1H3/t15-,20+/m1/s1
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PC cid
PC sid
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PDB
Article
PubMed
4 -11.3n/an/an/an/an/a7.522



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...


J Med Chem 50: 1983-7 (2007)

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


(Homo sapiens (human))
BDBM15518
PNG
((3R,4R)-1-(6-(3-(methylsulfonyl)phenyl)pyrimidin-4...)
Show SMILES CS(=O)(=O)c1cccc(c1)-c1cc(ncn1)N1CC[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1S/C22H21F3N4O2S/c1-32(30,31)14-4-2-3-13(7-14)21-10-22(28-12-27-21)29-6-5-15(20(26)11-29)16-8-18(24)19(25)9-17(16)23/h2-4,7-10,12,15,20H,5-6,11,26H2,1H3/t15-,20+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

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AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
>3.00E+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...


J Med Chem 50: 1983-7 (2007)

More data for this
Ligand-Target Pair
Dipeptidyl peptidase VIII


(Homo sapiens (human))
BDBM15518
PNG
((3R,4R)-1-(6-(3-(methylsulfonyl)phenyl)pyrimidin-4...)
Show SMILES CS(=O)(=O)c1cccc(c1)-c1cc(ncn1)N1CC[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1S/C22H21F3N4O2S/c1-32(30,31)14-4-2-3-13(7-14)21-10-22(28-12-27-21)29-6-5-15(20(26)11-29)16-8-18(24)19(25)9-17(16)23/h2-4,7-10,12,15,20H,5-6,11,26H2,1H3/t15-,20+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
>3.00E+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...


J Med Chem 50: 1983-7 (2007)

More data for this
Ligand-Target Pair