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BDBM283179 N-[1-{N′-cyano-N-[3-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl}-3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]-N-ethyl-2-hydroxyacetamide Isomer 1::US10023539, Example 21.1::US10023539, Example 21.2

SMILES: CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(CC(F)(F)F)c1)=N/C#N)C(=O)CO

InChI Key: InChIKey=HFGPNWMIXULCHO-UHFFFAOYSA-N

Data: 2 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 2 hits for monomerid = 283179   
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
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283179
PNG
(N-[1-{N′-cyano-N-[3-(2,2,2-trifluoroethyl)ph...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(CC(F)(F)F)c1)=N/C#N)C(=O)CO
Show InChI InChI=1S/C23H21Cl2F3N6O2/c1-2-33(20(36)12-35)19-11-34(32-21(19)15-6-7-17(24)18(25)9-15)22(30-13-29)31-16-5-3-4-14(8-16)10-23(26,27)28/h3-9,19,35H,2,10-12H2,1H3,(H,30,31)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 763n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...


US Patent US10023539 (2018)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM283179
PNG
(N-[1-{N′-cyano-N-[3-(2,2,2-trifluoroethyl)ph...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(CC(F)(F)F)c1)=N/C#N)C(=O)CO
Show InChI InChI=1S/C23H21Cl2F3N6O2/c1-2-33(20(36)12-35)19-11-34(32-21(19)15-6-7-17(24)18(25)9-15)22(30-13-29)31-16-5-3-4-14(8-16)10-23(26,27)28/h3-9,19,35H,2,10-12H2,1H3,(H,30,31)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 53n/an/an/an/a9.0n/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...


US Patent US10023539 (2018)

More data for this
Ligand-Target Pair