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BDBM50173325 CHEMBL3809965::US10023564, Example 5

SMILES: COc1ccccc1CNC(=O)c1cc(ccc1F)C1NC(=O)NC(C)=C1C(=O)Nc1ccc2[nH]ncc2c1

InChI Key: InChIKey=ASPDMKGCEMLVBM-UHFFFAOYNA-N

Data: 7 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 7 hits for monomerid = 50173325   
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
G protein-coupled receptor kinase 5


(Homo sapiens (Human))
BDBM50173325
PNG
(CHEMBL3809965 | US10023564, Example 5)
Show SMILES COc1ccccc1CNC(=O)c1cc(ccc1F)C1NC(=O)NC(C)=C1C(=O)Nc1ccc2[nH]ncc2c1 |c:27|
Show InChI InChI=1/C28H25FN6O4/c1-15-24(27(37)33-19-8-10-22-18(11-19)14-31-35-22)25(34-28(38)32-15)16-7-9-21(29)20(12-16)26(36)30-13-17-5-3-4-6-23(17)39-2/h3-12,14,25H,13H2,1-2H3,(H,30,36)(H,31,35)(H,33,37)(H2,32,34,38)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE method


J Med Chem 59: 3793-807 (2016)


BindingDB Entry DOI: 10.7270/Q2JQ12X4
More data for this
Ligand-Target Pair
Rhodopsin kinase


(Homo sapiens (Human))
BDBM50173325
PNG
(CHEMBL3809965 | US10023564, Example 5)
Show SMILES COc1ccccc1CNC(=O)c1cc(ccc1F)C1NC(=O)NC(C)=C1C(=O)Nc1ccc2[nH]ncc2c1 |c:27|
Show InChI InChI=1/C28H25FN6O4/c1-15-24(27(37)33-19-8-10-22-18(11-19)14-31-35-22)25(34-28(38)32-15)16-7-9-21(29)20(12-16)26(36)30-13-17-5-3-4-6-23(17)39-2/h3-12,14,25H,13H2,1-2H3,(H,30,36)(H,31,35)(H,33,37)(H2,32,34,38)
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n/an/a 1.60E+4n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE method


J Med Chem 59: 3793-807 (2016)


BindingDB Entry DOI: 10.7270/Q2JQ12X4
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50173325
PNG
(CHEMBL3809965 | US10023564, Example 5)
Show SMILES COc1ccccc1CNC(=O)c1cc(ccc1F)C1NC(=O)NC(C)=C1C(=O)Nc1ccc2[nH]ncc2c1 |c:27|
Show InChI InChI=1/C28H25FN6O4/c1-15-24(27(37)33-19-8-10-22-18(11-19)14-31-35-22)25(34-28(38)32-15)16-7-9-21(29)20(12-16)26(36)30-13-17-5-3-4-6-23(17)39-2/h3-12,14,25H,13H2,1-2H3,(H,30,36)(H,31,35)(H,33,37)(H2,32,34,38)
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n/an/a 57n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay


J Med Chem 59: 3793-807 (2016)


BindingDB Entry DOI: 10.7270/Q2JQ12X4
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50173325
PNG
(CHEMBL3809965 | US10023564, Example 5)
Show SMILES COc1ccccc1CNC(=O)c1cc(ccc1F)C1NC(=O)NC(C)=C1C(=O)Nc1ccc2[nH]ncc2c1 |c:27|
Show InChI InChI=1/C28H25FN6O4/c1-15-24(27(37)33-19-8-10-22-18(11-19)14-31-35-22)25(34-28(38)32-15)16-7-9-21(29)20(12-16)26(36)30-13-17-5-3-4-6-23(17)39-2/h3-12,14,25H,13H2,1-2H3,(H,30,36)(H,31,35)(H,33,37)(H2,32,34,38)
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n/an/a 57n/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10023564 (2018)


BindingDB Entry DOI: 10.7270/Q2V126V5
More data for this
Ligand-Target Pair
Beta-adrenergic receptor kinase 1


(Homo sapiens (Human))
BDBM50173325
PNG
(CHEMBL3809965 | US10023564, Example 5)
Show SMILES COc1ccccc1CNC(=O)c1cc(ccc1F)C1NC(=O)NC(C)=C1C(=O)Nc1ccc2[nH]ncc2c1 |c:27|
Show InChI InChI=1/C28H25FN6O4/c1-15-24(27(37)33-19-8-10-22-18(11-19)14-31-35-22)25(34-28(38)32-15)16-7-9-21(29)20(12-16)26(36)30-13-17-5-3-4-6-23(17)39-2/h3-12,14,25H,13H2,1-2H3,(H,30,36)(H,31,35)(H,33,37)(H2,32,34,38)
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n/an/a 60n/an/an/an/a7.0n/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10023564 (2018)


BindingDB Entry DOI: 10.7270/Q2V126V5
More data for this
Ligand-Target Pair
G protein-coupled receptor kinase 5


(Homo sapiens (Human))
BDBM50173325
PNG
(CHEMBL3809965 | US10023564, Example 5)
Show SMILES COc1ccccc1CNC(=O)c1cc(ccc1F)C1NC(=O)NC(C)=C1C(=O)Nc1ccc2[nH]ncc2c1 |c:27|
Show InChI InChI=1/C28H25FN6O4/c1-15-24(27(37)33-19-8-10-22-18(11-19)14-31-35-22)25(34-28(38)32-15)16-7-9-21(29)20(12-16)26(36)30-13-17-5-3-4-6-23(17)39-2/h3-12,14,25H,13H2,1-2H3,(H,30,36)(H,31,35)(H,33,37)(H2,32,34,38)
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n/an/a 2.30E+3n/an/an/an/a7.0n/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10023564 (2018)


BindingDB Entry DOI: 10.7270/Q2V126V5
More data for this
Ligand-Target Pair
Rhodopsin kinase


(Homo sapiens (Human))
BDBM50173325
PNG
(CHEMBL3809965 | US10023564, Example 5)
Show SMILES COc1ccccc1CNC(=O)c1cc(ccc1F)C1NC(=O)NC(C)=C1C(=O)Nc1ccc2[nH]ncc2c1 |c:27|
Show InChI InChI=1/C28H25FN6O4/c1-15-24(27(37)33-19-8-10-22-18(11-19)14-31-35-22)25(34-28(38)32-15)16-7-9-21(29)20(12-16)26(36)30-13-17-5-3-4-6-23(17)39-2/h3-12,14,25H,13H2,1-2H3,(H,30,36)(H,31,35)(H,33,37)(H2,32,34,38)
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n/an/a 1.63E+4n/an/an/an/a7.0n/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10023564 (2018)


BindingDB Entry DOI: 10.7270/Q2V126V5
More data for this
Ligand-Target Pair