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BDBM315750 US10172859, Example 171::US10172859, Example 178::US10172859, Example 179::US9732094, Example 179::[3,4-Difluoro-5-(7- morpholin-4-yl- quinazolin-4-yl)- phenyl]thiazol-2-yl- methanol1H NMR (500 MHz, DMSO-d6) ppm = 9.11 (s,1H), 7.75 (d, J = 3.2, 1H), 7.72-7.66 (m, 2H),7.61-7.57 (m, 1H), 7.56-7.49 (m, 2H), 7.21(d, J = 2.4, 1H), 7.10 (d, J = 4.8, 1H), 6.10 (d,J = 4.8, 1H), 3.81-3.75 (m, 4H), 3.48-3.43 (m,4H)

SMILES: OC(c1nccs1)c1cc(F)c(F)c(c1)-c1ncnc2cc(ccc12)N1CCOCC1

InChI Key: InChIKey=YYXOQNNOPYQUJY-UHFFFAOYSA-N

Data: 6 KI  6 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 12 hits for monomerid = 315750   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM315750
PNG
(US10172859, Example 171 | US10172859, Example 178 ...)
Show SMILES OC(c1nccs1)c1cc(F)c(F)c(c1)-c1ncnc2cc(ccc12)N1CCOCC1
Show InChI InChI=1S/C22H18F2N4O2S/c23-17-10-13(21(29)22-25-3-8-31-22)9-16(19(17)24)20-15-2-1-14(11-18(15)26-12-27-20)28-4-6-30-7-5-28/h1-3,8-12,21,29H,4-7H2
PDB
MMDB

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<1.00E+4n/an/an/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
Method for the detection and characterisation of test substances which interfere with the Kv11.1 (hERG) channel: Kv11.1 (hERG, human ether a-go-go re...


US Patent US10172859 (2019)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM315750
PNG
(US10172859, Example 171 | US10172859, Example 178 ...)
Show SMILES OC(c1nccs1)c1cc(F)c(F)c(c1)-c1ncnc2cc(ccc12)N1CCOCC1
Show InChI InChI=1S/C22H18F2N4O2S/c23-17-10-13(21(29)22-25-3-8-31-22)9-16(19(17)24)20-15-2-1-14(11-18(15)26-12-27-20)28-4-6-30-7-5-28/h1-3,8-12,21,29H,4-7H2
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<1.00E+4n/an/an/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
The patch-clamp measurement was carried out at room temperature in whole-cell configuration on human embryonic kidney cells (HEK293) which have been ...


US Patent US9732094 (2017)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM315750
PNG
(US10172859, Example 171 | US10172859, Example 178 ...)
Show SMILES OC(c1nccs1)c1cc(F)c(F)c(c1)-c1ncnc2cc(ccc12)N1CCOCC1
Show InChI InChI=1S/C22H18F2N4O2S/c23-17-10-13(21(29)22-25-3-8-31-22)9-16(19(17)24)20-15-2-1-14(11-18(15)26-12-27-20)28-4-6-30-7-5-28/h1-3,8-12,21,29H,4-7H2
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<1.00E+4n/an/an/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
The patch-clamp measurement was carried out at room temperature in whole-cell configuration on human embryonic kidney cells (HEK293) which have been ...


US Patent US9732094 (2017)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM315750
PNG
(US10172859, Example 171 | US10172859, Example 178 ...)
Show SMILES OC(c1nccs1)c1cc(F)c(F)c(c1)-c1ncnc2cc(ccc12)N1CCOCC1
Show InChI InChI=1S/C22H18F2N4O2S/c23-17-10-13(21(29)22-25-3-8-31-22)9-16(19(17)24)20-15-2-1-14(11-18(15)26-12-27-20)28-4-6-30-7-5-28/h1-3,8-12,21,29H,4-7H2
PDB
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PC sid
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<1.00E+4n/an/an/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
Method for the detection and characterisation of test substances which interfere with the Kv11.1 (hERG) channel: Kv11.1 (hERG, human ether a-go-go re...


US Patent US10172859 (2019)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM315750
PNG
(US10172859, Example 171 | US10172859, Example 178 ...)
Show SMILES OC(c1nccs1)c1cc(F)c(F)c(c1)-c1ncnc2cc(ccc12)N1CCOCC1
Show InChI InChI=1S/C22H18F2N4O2S/c23-17-10-13(21(29)22-25-3-8-31-22)9-16(19(17)24)20-15-2-1-14(11-18(15)26-12-27-20)28-4-6-30-7-5-28/h1-3,8-12,21,29H,4-7H2
PDB
MMDB

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GoogleScholar
PC cid
PC sid
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US Patent
>2.50E+4n/an/an/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
The patch-clamp measurement was carried out at room temperature in whole-cell configuration on human embryonic kidney cells (HEK293) which have been ...


US Patent US9732094 (2017)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM315750
PNG
(US10172859, Example 171 | US10172859, Example 178 ...)
Show SMILES OC(c1nccs1)c1cc(F)c(F)c(c1)-c1ncnc2cc(ccc12)N1CCOCC1
Show InChI InChI=1S/C22H18F2N4O2S/c23-17-10-13(21(29)22-25-3-8-31-22)9-16(19(17)24)20-15-2-1-14(11-18(15)26-12-27-20)28-4-6-30-7-5-28/h1-3,8-12,21,29H,4-7H2
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US Patent
>2.50E+4n/an/an/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
Method for the detection and characterisation of test substances which interfere with the Kv11.1 (hERG) channel: Kv11.1 (hERG, human ether a-go-go re...


US Patent US10172859 (2019)

More data for this
Ligand-Target Pair
DNA-dependent protein kinase


(Homo sapiens (Human))
BDBM315750
PNG
(US10172859, Example 171 | US10172859, Example 178 ...)
Show SMILES OC(c1nccs1)c1cc(F)c(F)c(c1)-c1ncnc2cc(ccc12)N1CCOCC1
Show InChI InChI=1S/C22H18F2N4O2S/c23-17-10-13(21(29)22-25-3-8-31-22)9-16(19(17)24)20-15-2-1-14(11-18(15)26-12-27-20)28-4-6-30-7-5-28/h1-3,8-12,21,29H,4-7H2
PDB

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DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 5n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
The kinase assay was carried out in streptavidin-coated 348-well microtitre flashplates. To this end, 1.5 μg of DNA-PK/protein complex and 100 n...


US Patent US10172859 (2019)

More data for this
Ligand-Target Pair
DNA-dependent protein kinase


(Homo sapiens (Human))
BDBM315750
PNG
(US10172859, Example 171 | US10172859, Example 178 ...)
Show SMILES OC(c1nccs1)c1cc(F)c(F)c(c1)-c1ncnc2cc(ccc12)N1CCOCC1
Show InChI InChI=1S/C22H18F2N4O2S/c23-17-10-13(21(29)22-25-3-8-31-22)9-16(19(17)24)20-15-2-1-14(11-18(15)26-12-27-20)28-4-6-30-7-5-28/h1-3,8-12,21,29H,4-7H2
PDB

KEGG

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a<3n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
The kinase assay was carried out in streptavidin-coated 348-well microtitre flashplates. To this end, 1.5 ug of DNA-PK/protein complex and 100 ng of ...


US Patent US9732094 (2017)

More data for this
Ligand-Target Pair
DNA-dependent protein kinase


(Homo sapiens (Human))
BDBM315750
PNG
(US10172859, Example 171 | US10172859, Example 178 ...)
Show SMILES OC(c1nccs1)c1cc(F)c(F)c(c1)-c1ncnc2cc(ccc12)N1CCOCC1
Show InChI InChI=1S/C22H18F2N4O2S/c23-17-10-13(21(29)22-25-3-8-31-22)9-16(19(17)24)20-15-2-1-14(11-18(15)26-12-27-20)28-4-6-30-7-5-28/h1-3,8-12,21,29H,4-7H2
PDB

KEGG

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 5n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
The kinase assay was carried out in streptavidin-coated 348-well microtitre flashplates. To this end, 1.5 ug of DNA-PK/protein complex and 100 ng of ...


US Patent US9732094 (2017)

More data for this
Ligand-Target Pair
DNA-dependent protein kinase


(Homo sapiens (Human))
BDBM315750
PNG
(US10172859, Example 171 | US10172859, Example 178 ...)
Show SMILES OC(c1nccs1)c1cc(F)c(F)c(c1)-c1ncnc2cc(ccc12)N1CCOCC1
Show InChI InChI=1S/C22H18F2N4O2S/c23-17-10-13(21(29)22-25-3-8-31-22)9-16(19(17)24)20-15-2-1-14(11-18(15)26-12-27-20)28-4-6-30-7-5-28/h1-3,8-12,21,29H,4-7H2
PDB

KEGG

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a<3n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
The kinase assay was carried out in streptavidin-coated 348-well microtitre flashplates. To this end, 1.5 μg of DNA-PK/protein complex and 100 n...


US Patent US10172859 (2019)

More data for this
Ligand-Target Pair
DNA-dependent protein kinase


(Homo sapiens (Human))
BDBM315750
PNG
(US10172859, Example 171 | US10172859, Example 178 ...)
Show SMILES OC(c1nccs1)c1cc(F)c(F)c(c1)-c1ncnc2cc(ccc12)N1CCOCC1
Show InChI InChI=1S/C22H18F2N4O2S/c23-17-10-13(21(29)22-25-3-8-31-22)9-16(19(17)24)20-15-2-1-14(11-18(15)26-12-27-20)28-4-6-30-7-5-28/h1-3,8-12,21,29H,4-7H2
PDB

KEGG

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a<3n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
The kinase assay was carried out in streptavidin-coated 348-well microtitre flashplates. To this end, 1.5 ug of DNA-PK/protein complex and 100 ng of ...


US Patent US9732094 (2017)

More data for this
Ligand-Target Pair
DNA-dependent protein kinase


(Homo sapiens (Human))
BDBM315750
PNG
(US10172859, Example 171 | US10172859, Example 178 ...)
Show SMILES OC(c1nccs1)c1cc(F)c(F)c(c1)-c1ncnc2cc(ccc12)N1CCOCC1
Show InChI InChI=1S/C22H18F2N4O2S/c23-17-10-13(21(29)22-25-3-8-31-22)9-16(19(17)24)20-15-2-1-14(11-18(15)26-12-27-20)28-4-6-30-7-5-28/h1-3,8-12,21,29H,4-7H2
PDB

KEGG

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a<3n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
The kinase assay was carried out in streptavidin-coated 348-well microtitre flashplates. To this end, 1.5 μg of DNA-PK/protein complex and 100 n...


US Patent US10172859 (2019)

More data for this
Ligand-Target Pair