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BDBM221074 SPHINX31::US9695160, 12::US9796707, Compound 12

SMILES: FC(F)(F)c1ccc(N2CCN(Cc3ccccn3)CC2)c(NC(=O)c2ccc(o2)-c2ccncc2)c1

InChI Key: InChIKey=VURLRACCOCGFDB-UHFFFAOYSA-N

Data: 5 IC50  1 ITC

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 5 hits for monomerid = 221074   
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
Serine/threonine-protein kinase SRPK1


(Homo sapiens (Human))
BDBM221074
PNG
(SPHINX31 | US9695160, 12 | US9796707, Compound 12)
Show SMILES FC(F)(F)c1ccc(N2CCN(Cc3ccccn3)CC2)c(NC(=O)c2ccc(o2)-c2ccncc2)c1
Show InChI InChI=1S/C27H24F3N5O2/c28-27(29,30)20-4-5-23(35-15-13-34(14-16-35)18-21-3-1-2-10-32-21)22(17-20)33-26(36)25-7-6-24(37-25)19-8-11-31-12-9-19/h1-12,17H,13-16,18H2,(H,33,36)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 6n/an/an/an/a7.530



Exonate Ltd



Assay Description
A reaction buffer containing 200 mM Tris pH 7.5, 100 mM MgCl2 and 0.1 mg/ml BSA was added to 43 μM SRSF1Arg-Ser (RS) peptide (NH2-RSPSYGRSRSRSRS...


ACS Chem Biol 12: 825-832 (2017)


Article DOI: 10.1021/acschembio.6b01048
BindingDB Entry DOI: 10.7270/Q2K64GXC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase SRPK1


(Homo sapiens (Human))
BDBM221074
PNG
(SPHINX31 | US9695160, 12 | US9796707, Compound 12)
Show SMILES FC(F)(F)c1ccc(N2CCN(Cc3ccccn3)CC2)c(NC(=O)c2ccc(o2)-c2ccncc2)c1
Show InChI InChI=1S/C27H24F3N5O2/c28-27(29,30)20-4-5-23(35-15-13-34(14-16-35)18-21-3-1-2-10-32-21)22(17-20)33-26(36)25-7-6-24(37-25)19-8-11-31-12-9-19/h1-12,17H,13-16,18H2,(H,33,36)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 5.90n/an/an/an/a7.530



Exonate Ltd



Assay Description
A reaction buffer containing 200 mM Tris pH 7.5, 100 mM MgCl2 and 0.1 mg/ml BSA was added to 43 μM SRSF1Arg-Ser (RS) peptide (NH2-RSPSYGRSRSRSRS...


ACS Chem Biol 12: 825-832 (2017)


Article DOI: 10.1021/acschembio.6b01048
BindingDB Entry DOI: 10.7270/Q2K64GXC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase SRPK1


(Homo sapiens (Human))
BDBM221074
PNG
(SPHINX31 | US9695160, 12 | US9796707, Compound 12)
Show SMILES FC(F)(F)c1ccc(N2CCN(Cc3ccccn3)CC2)c(NC(=O)c2ccc(o2)-c2ccncc2)c1
Show InChI InChI=1S/C27H24F3N5O2/c28-27(29,30)20-4-5-23(35-15-13-34(14-16-35)18-21-3-1-2-10-32-21)22(17-20)33-26(36)25-7-6-24(37-25)19-8-11-31-12-9-19/h1-12,17H,13-16,18H2,(H,33,36)
PDB
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UniProtKB/SwissProt

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GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
US Patent
n/an/a 3.18n/an/an/an/an/an/a



The University of Nottingham

US Patent


Assay Description
Candidate compounds were screened by the Kinase-Glo assay (Promega; Koresawa and Okabe, 2004), the results of which are shown in Table 1 and Table 2....


US Patent US9796707 (2017)


Article DOI: 10.1016/j.bmcl.2006.05.056
BindingDB Entry DOI: 10.7270/Q2125VTM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
SRSF protein kinase 1 (SRPK1)


(Homo sapiens (Human))
BDBM221074
PNG
(SPHINX31 | US9695160, 12 | US9796707, Compound 12)
Show SMILES FC(F)(F)c1ccc(N2CCN(Cc3ccccn3)CC2)c(NC(=O)c2ccc(o2)-c2ccncc2)c1
Show InChI InChI=1S/C27H24F3N5O2/c28-27(29,30)20-4-5-23(35-15-13-34(14-16-35)18-21-3-1-2-10-32-21)22(17-20)33-26(36)25-7-6-24(37-25)19-8-11-31-12-9-19/h1-12,17H,13-16,18H2,(H,33,36)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
US Patent
n/an/a 3.18n/an/an/an/an/a30



The University of Nottingham

US Patent


Assay Description
Candidate compounds were screened by the Kinase-Glo assay (Promega; Koresawa and Okabe, 2004), the results of which are shown in Table 1 and Table 2....


US Patent US9695160 (2017)


BindingDB Entry DOI: 10.7270/Q2639MW1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM221074
PNG
(SPHINX31 | US9695160, 12 | US9796707, Compound 12)
Show SMILES FC(F)(F)c1ccc(N2CCN(Cc3ccccn3)CC2)c(NC(=O)c2ccc(o2)-c2ccncc2)c1
Show InChI InChI=1S/C27H24F3N5O2/c28-27(29,30)20-4-5-23(35-15-13-34(14-16-35)18-21-3-1-2-10-32-21)22(17-20)33-26(36)25-7-6-24(37-25)19-8-11-31-12-9-19/h1-12,17H,13-16,18H2,(H,33,36)
PDB
MMDB

Reactome pathway
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UniChem
Article
PubMed
n/an/a 300n/an/an/an/a7.4537



Exonate Ltd



Assay Description
Whole cell patch clamp recordings of hERG current (IhERG) were made at 37 °C from human embryonic kidney cells (HEK 293) cells stably expressing ...


ACS Chem Biol 12: 825-832 (2017)


Article DOI: 10.1021/acschembio.6b01048
BindingDB Entry DOI: 10.7270/Q2K64GXC
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 221074
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Serine/threonine-protein kinase SRPK1

(Homo sapiens (Human))
BDBM221074
JPEG
(SPHINX31 | US9695160, 12 | US9796707, Compound 12)
GoogleScholar
PDB
PC cid
PC sid
PDB
-9.90-3.84-5.977.147.530



Exonate Ltd





ACS Chem Biol 12: 825-832 (2017)