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BDBM11593 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine::Aminomethylpyrimidine 1e

SMILES: COc1cc(OC)cc(c1)-c1nc(N)c(CN)c(n1)-c1ccc(Cl)cc1Cl

InChI Key: InChIKey=RCJFINNFYUNFGH-UHFFFAOYSA-N

Data: 2 IC50

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 2 hits for monomerid = 11593   
Target
(Institution)
LigandTarget
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))
BDBM11593
PNG
(5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dime...)
Show SMILES COc1cc(OC)cc(c1)-c1nc(N)c(CN)c(n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H18Cl2N4O2/c1-26-12-5-10(6-13(8-12)27-2)19-24-17(15(9-22)18(23)25-19)14-4-3-11(20)7-16(14)21/h3-8H,9,22H2,1-2H3,(H2,23,24,25)
PDB
MMDB

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PC sid
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AffyNet 
PDB
Article
PubMed
n/an/a 0.100n/an/an/an/an/an/a



Graduate University of the Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 6630-5 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM11593
PNG
(5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dime...)
Show SMILES COc1cc(OC)cc(c1)-c1nc(N)c(CN)c(n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H18Cl2N4O2/c1-26-12-5-10(6-13(8-12)27-2)19-24-17(15(9-22)18(23)25-19)14-4-3-11(20)7-16(14)21/h3-8H,9,22H2,1-2H3,(H2,23,24,25)
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
Article
PubMed
n/an/a 0.100n/an/an/an/a7.522



Hoffmann-La Roche Inc.



Assay Description
DPP-IV inhibitors were measured for their ability to inhibit DPP-IV mediated cleavage of Ala-Pro-7-amido-4-trifluoromethylcoumarin in a fluorogenic a...


Bioorg Med Chem Lett 14: 1491-3 (2004)

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