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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50046761   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
LIM domain kinase 1


(Homo sapiens)
BDBM50130039
PNG
(CHEMBL3629276)
Show SMILES COc1ccc(NC(=O)Nc2ccc(cc2F)-c2ncnc3[nH]cc(C)c23)cc1
Show InChI InChI=1S/C21H18FN5O2/c1-12-10-23-20-18(12)19(24-11-25-20)13-3-8-17(16(22)9-13)27-21(28)26-14-4-6-15(29-2)7-5-14/h3-11H,1-2H3,(H,23,24,25)(H2,26,27,28)
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n/an/a 10n/an/an/an/an/an/a



Shanghai Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 (unknown origin) using 1 uM cofilin as substrate


Bioorg Med Chem 23: 7464-77 (2015)


Article DOI: 10.1016/j.bmc.2015.10.041
BindingDB Entry DOI: 10.7270/Q2Q81FW9
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50130038
PNG
(CHEMBL3629277)
Show SMILES Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4ccc(C)nc4)c(F)c3)c12
Show InChI InChI=1S/C20H17FN6O/c1-11-8-23-19-17(11)18(24-10-25-19)13-4-6-16(15(21)7-13)27-20(28)26-14-5-3-12(2)22-9-14/h3-10H,1-2H3,(H,23,24,25)(H2,26,27,28)
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n/an/a 11n/an/an/an/an/an/a



Shanghai Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 (unknown origin) using 1 uM cofilin as substrate


Bioorg Med Chem 23: 7464-77 (2015)


Article DOI: 10.1016/j.bmc.2015.10.041
BindingDB Entry DOI: 10.7270/Q2Q81FW9
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50130037
PNG
(CHEMBL3629278)
Show SMILES Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4ccnc(C)c4)c(F)c3)c12
Show InChI InChI=1S/C20H17FN6O/c1-11-9-23-19-17(11)18(24-10-25-19)13-3-4-16(15(21)8-13)27-20(28)26-14-5-6-22-12(2)7-14/h3-10H,1-2H3,(H,23,24,25)(H2,22,26,27,28)
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n/an/a 19n/an/an/an/an/an/a



Shanghai Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 (unknown origin) using 1 uM cofilin as substrate


Bioorg Med Chem 23: 7464-77 (2015)


Article DOI: 10.1016/j.bmc.2015.10.041
BindingDB Entry DOI: 10.7270/Q2Q81FW9
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50130036
PNG
(CHEMBL3629279)
Show SMILES Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cncnc4)c(F)c3)c12
Show InChI InChI=1S/C18H14FN7O/c1-10-5-22-17-15(10)16(23-9-24-17)11-2-3-14(13(19)4-11)26-18(27)25-12-6-20-8-21-7-12/h2-9H,1H3,(H,22,23,24)(H2,25,26,27)
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n/an/a 55n/an/an/an/an/an/a



Shanghai Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 (unknown origin) using 1 uM cofilin as substrate


Bioorg Med Chem 23: 7464-77 (2015)


Article DOI: 10.1016/j.bmc.2015.10.041
BindingDB Entry DOI: 10.7270/Q2Q81FW9
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50130035
PNG
(CHEMBL3629280)
Show SMILES Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4)c(F)c3)c12
Show InChI InChI=1S/C22H20FN5O2/c1-14-12-24-21-19(14)20(25-13-26-21)15-7-8-18(17(23)11-15)27-22(30)28(9-10-29)16-5-3-2-4-6-16/h2-8,11-13,29H,9-10H2,1H3,(H,27,30)(H,24,25,26)
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n/an/a 85n/an/an/an/an/an/a



Shanghai Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 (unknown origin) using 1 uM cofilin as substrate


Bioorg Med Chem 23: 7464-77 (2015)


Article DOI: 10.1016/j.bmc.2015.10.041
BindingDB Entry DOI: 10.7270/Q2Q81FW9
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50130036
PNG
(CHEMBL3629279)
Show SMILES Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cncnc4)c(F)c3)c12
Show InChI InChI=1S/C18H14FN7O/c1-10-5-22-17-15(10)16(23-9-24-17)11-2-3-14(13(19)4-11)26-18(27)25-12-6-20-8-21-7-12/h2-9H,1H3,(H,22,23,24)(H2,25,26,27)
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n/an/a 1.02E+3n/an/an/an/an/an/a



Shanghai Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs using 1 uM STK2 as substrate


Bioorg Med Chem 23: 7464-77 (2015)


Article DOI: 10.1016/j.bmc.2015.10.041
BindingDB Entry DOI: 10.7270/Q2Q81FW9
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50130037
PNG
(CHEMBL3629278)
Show SMILES Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4ccnc(C)c4)c(F)c3)c12
Show InChI InChI=1S/C20H17FN6O/c1-11-9-23-19-17(11)18(24-10-25-19)13-3-4-16(15(21)8-13)27-20(28)26-14-5-6-22-12(2)7-14/h3-10H,1-2H3,(H,23,24,25)(H2,22,26,27,28)
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n/an/a 2.01E+3n/an/an/an/an/an/a



Shanghai Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs using 1 uM STK2 as substrate


Bioorg Med Chem 23: 7464-77 (2015)


Article DOI: 10.1016/j.bmc.2015.10.041
BindingDB Entry DOI: 10.7270/Q2Q81FW9
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50130038
PNG
(CHEMBL3629277)
Show SMILES Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4ccc(C)nc4)c(F)c3)c12
Show InChI InChI=1S/C20H17FN6O/c1-11-8-23-19-17(11)18(24-10-25-19)13-4-6-16(15(21)7-13)27-20(28)26-14-5-3-12(2)22-9-14/h3-10H,1-2H3,(H,23,24,25)(H2,26,27,28)
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n/an/a 2.11E+3n/an/an/an/an/an/a



Shanghai Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs using 1 uM STK2 as substrate


Bioorg Med Chem 23: 7464-77 (2015)


Article DOI: 10.1016/j.bmc.2015.10.041
BindingDB Entry DOI: 10.7270/Q2Q81FW9
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50130035
PNG
(CHEMBL3629280)
Show SMILES Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4)c(F)c3)c12
Show InChI InChI=1S/C22H20FN5O2/c1-14-12-24-21-19(14)20(25-13-26-21)15-7-8-18(17(23)11-15)27-22(30)28(9-10-29)16-5-3-2-4-6-16/h2-8,11-13,29H,9-10H2,1H3,(H,27,30)(H,24,25,26)
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n/an/a 4.51E+3n/an/an/an/an/an/a



Shanghai Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs using 1 uM STK2 as substrate


Bioorg Med Chem 23: 7464-77 (2015)


Article DOI: 10.1016/j.bmc.2015.10.041
BindingDB Entry DOI: 10.7270/Q2Q81FW9
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50130039
PNG
(CHEMBL3629276)
Show SMILES COc1ccc(NC(=O)Nc2ccc(cc2F)-c2ncnc3[nH]cc(C)c23)cc1
Show InChI InChI=1S/C21H18FN5O2/c1-12-10-23-20-18(12)19(24-11-25-20)13-3-8-17(16(22)9-13)27-21(28)26-14-4-6-15(29-2)7-5-14/h3-11H,1-2H3,(H,23,24,25)(H2,26,27,28)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Shanghai Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs using 1 uM STK2 as substrate


Bioorg Med Chem 23: 7464-77 (2015)


Article DOI: 10.1016/j.bmc.2015.10.041
BindingDB Entry DOI: 10.7270/Q2Q81FW9
More data for this
Ligand-Target Pair