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BDBM50173310 CHEMBL3808660::US10023564, Example 1

SMILES: CC1=C(C(NC(=O)N1)c1ccc(F)c(c1)C(=O)NCc1ccccn1)C(=O)Nc1ccc2[nH]ncc2c1

InChI Key: InChIKey=BLMBNKDQXGINRE-UHFFFAOYNA-N

Data: 7 IC50

PDB links: 2 PDB IDs match 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 7 hits for monomerid = 50173310   
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
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50173310
PNG
(CHEMBL3808660 | US10023564, Example 1)
Show SMILES CC1=C(C(NC(=O)N1)c1ccc(F)c(c1)C(=O)NCc1ccccn1)C(=O)Nc1ccc2[nH]ncc2c1 |t:1|
Show InChI InChI=1/C26H22FN7O3/c1-14-22(25(36)32-17-6-8-21-16(10-17)12-30-34-21)23(33-26(37)31-14)15-5-7-20(27)19(11-15)24(35)29-13-18-4-2-3-9-28-18/h2-12,23H,13H2,1H3,(H,29,35)(H,30,34)(H,32,36)(H2,31,33,37)
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n/an/a 11n/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
Rhodopsin kinase


(Homo sapiens (Human))
BDBM50173310
PNG
(CHEMBL3808660 | US10023564, Example 1)
Show SMILES CC1=C(C(NC(=O)N1)c1ccc(F)c(c1)C(=O)NCc1ccccn1)C(=O)Nc1ccc2[nH]ncc2c1 |t:1|
Show InChI InChI=1/C26H22FN7O3/c1-14-22(25(36)32-17-6-8-21-16(10-17)12-30-34-21)23(33-26(37)31-14)15-5-7-20(27)19(11-15)24(35)29-13-18-4-2-3-9-28-18/h2-12,23H,13H2,1H3,(H,29,35)(H,30,34)(H,32,36)(H2,31,33,37)
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n/an/a 3.90E+3n/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
G protein-coupled receptor kinase 5


(Homo sapiens (Human))
BDBM50173310
PNG
(CHEMBL3808660 | US10023564, Example 1)
Show SMILES CC1=C(C(NC(=O)N1)c1ccc(F)c(c1)C(=O)NCc1ccccn1)C(=O)Nc1ccc2[nH]ncc2c1 |t:1|
Show InChI InChI=1/C26H22FN7O3/c1-14-22(25(36)32-17-6-8-21-16(10-17)12-30-34-21)23(33-26(37)31-14)15-5-7-20(27)19(11-15)24(35)29-13-18-4-2-3-9-28-18/h2-12,23H,13H2,1H3,(H,29,35)(H,30,34)(H,32,36)(H2,31,33,37)
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n/an/a 380n/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
3D
3D Structure (crystal)
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50173310
PNG
(CHEMBL3808660 | US10023564, Example 1)
Show SMILES CC1=C(C(NC(=O)N1)c1ccc(F)c(c1)C(=O)NCc1ccccn1)C(=O)Nc1ccc2[nH]ncc2c1 |t:1|
Show InChI InChI=1/C26H22FN7O3/c1-14-22(25(36)32-17-6-8-21-16(10-17)12-30-34-21)23(33-26(37)31-14)15-5-7-20(27)19(11-15)24(35)29-13-18-4-2-3-9-28-18/h2-12,23H,13H2,1H3,(H,29,35)(H,30,34)(H,32,36)(H2,31,33,37)
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n/an/a 11n/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))
BDBM50173310
PNG
(CHEMBL3808660 | US10023564, Example 1)
Show SMILES CC1=C(C(NC(=O)N1)c1ccc(F)c(c1)C(=O)NCc1ccccn1)C(=O)Nc1ccc2[nH]ncc2c1 |t:1|
Show InChI InChI=1/C26H22FN7O3/c1-14-22(25(36)32-17-6-8-21-16(10-17)12-30-34-21)23(33-26(37)31-14)15-5-7-20(27)19(11-15)24(35)29-13-18-4-2-3-9-28-18/h2-12,23H,13H2,1H3,(H,29,35)(H,30,34)(H,32,36)(H2,31,33,37)
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n/an/a 150n/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
3D
3D Structure (crystal)
G protein-coupled receptor kinase 5


(Homo sapiens (Human))
BDBM50173310
PNG
(CHEMBL3808660 | US10023564, Example 1)
Show SMILES CC1=C(C(NC(=O)N1)c1ccc(F)c(c1)C(=O)NCc1ccccn1)C(=O)Nc1ccc2[nH]ncc2c1 |t:1|
Show InChI InChI=1/C26H22FN7O3/c1-14-22(25(36)32-17-6-8-21-16(10-17)12-30-34-21)23(33-26(37)31-14)15-5-7-20(27)19(11-15)24(35)29-13-18-4-2-3-9-28-18/h2-12,23H,13H2,1H3,(H,29,35)(H,30,34)(H,32,36)(H2,31,33,37)
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US Patent
n/an/a 380n/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
3D
3D Structure (crystal)
Rhodopsin kinase


(Homo sapiens (Human))
BDBM50173310
PNG
(CHEMBL3808660 | US10023564, Example 1)
Show SMILES CC1=C(C(NC(=O)N1)c1ccc(F)c(c1)C(=O)NCc1ccccn1)C(=O)Nc1ccc2[nH]ncc2c1 |t:1|
Show InChI InChI=1/C26H22FN7O3/c1-14-22(25(36)32-17-6-8-21-16(10-17)12-30-34-21)23(33-26(37)31-14)15-5-7-20(27)19(11-15)24(35)29-13-18-4-2-3-9-28-18/h2-12,23H,13H2,1H3,(H,29,35)(H,30,34)(H,32,36)(H2,31,33,37)
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US Patent
n/an/a 3.90E+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