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Compile Data Set for Download or QSAR

Found 46 hits with Last Name = 'velentza' and Initial = 'a'   
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
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a 2.30n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin)

Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))		BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a 12n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HER4 (unknown origin)

Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))		BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a 14n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HER4 (unknown origin)

Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a 24n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HER2 (unknown origin)

Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Blk


(Homo sapiens (Human))		BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a 29n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Blk (unknown origin) expressed in mouse BAF3 cells assessed as cytotoxicity

Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a 48n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HER2 (unknown origin)

Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Blk


(Homo sapiens (Human))		BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a 50n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Blk (unknown origin)

Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Cytoplasmic tyrosine-protein kinase BMX


(Homo sapiens (Human))		BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a 62n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Bmx (unknown origin) expressed in mouse BAF3 cells assessed as cytotoxicity

Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50585538
PNG
(CHEMBL5087579)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(F)(F)[C@@H]2O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O |r|
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n/an/a 120n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of alphavbeta3 integrin receptor-mediated cell adhesion to vitronectin in human A549 cells preincubated for 30 mins followed by VN substra...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01468
BindingDB Entry DOI: 10.7270/Q2SN0DVG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a 185n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Btk (unknown origin)

Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/a 204n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of Bcr-abl tyrosine phosphorylation in mouse BA/F3ells p210 Bcr-abl after 90 mins by ELISA

Nat Chem Biol 2: 95-102 (2006)


Article DOI: 10.1038/nchembio760
BindingDB Entry DOI: 10.7270/Q2H41RNN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50585538
PNG
(CHEMBL5087579)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(F)(F)[C@@H]2O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O |r|
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n/an/a 210n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of alphavbeta3 integrin receptor-mediated cell adhesion to vitronectin in human WM 266-4 cells preincubated for 30 mins followed by VN sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01468
BindingDB Entry DOI: 10.7270/Q2SN0DVG
More data for this
Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50325999
PNG
(3-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-...)
Show SMILES NC(=O)c1cccc(c1)-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1
Show InChI InChI=1S/C18H13F3N4O2/c19-18(20,21)27-14-6-4-13(5-7-14)25-16-9-15(23-10-24-16)11-2-1-3-12(8-11)17(22)26/h1-10H,(H2,22,26)(H,23,24,25)
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n/an/a 267n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of Bcr-abl tyrosine phosphorylation in mouse BA/F3ells p210 Bcr-abl after 90 mins by ELISA

Nat Chem Biol 2: 95-102 (2006)


Article DOI: 10.1038/nchembio760
BindingDB Entry DOI: 10.7270/Q2H41RNN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cytoplasmic tyrosine-protein kinase BMX


(Homo sapiens (Human))		BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a 303n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Bmx (unknown origin) expressed in mouse BAF3 cells assessed as cytotoxicity

Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Cytoplasmic tyrosine-protein kinase BMX


(Homo sapiens (Human))		BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a 324n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type Bmx (unknown origin) expressed in mouse BAF3 cells assessed as cytotoxicity

Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Cytoplasmic tyrosine-protein kinase BMX


(Homo sapiens (Human))		BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a 586n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Bmx (unknown origin)

Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Cytoplasmic tyrosine-protein kinase BMX


(Homo sapiens (Human))		BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a 1.10E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Bmx (unknown origin)

Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50390492
PNG
(CHEMBL2071605)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C27H41N9O8/c28-10-2-1-4-18-24(42)34-17(5-3-11-31-27(29)30)23(41)32-14-21(38)33-20(13-22(39)40)26(44)36-19(25(43)35-18)12-15-6-8-16(37)9-7-15/h6-9,17-20,37H,1-5,10-14,28H2,(H,32,41)(H,33,38)(H,34,42)(H,35,43)(H,36,44)(H,39,40)(H4,29,30,31)/t17-,18-,19+,20-/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of alphavbeta3 integrin receptor-mediated cell adhesion to vitronectin in human WM 266-4 cells preincubated for 30 mins followed by VN sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01468
BindingDB Entry DOI: 10.7270/Q2SN0DVG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a 2.00E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) expressed in mouse BAF3 cells assessed as cytotoxicity

Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
O94806/P05129/P05771/P17252/P24723/P41743/Q02156/Q04759/Q05513/Q05655/Q15139


(Homo sapiens (Human))		BDBM50469778
PNG
(CHEMBL116963)
Show SMILES N=c1ccc(nn1CCCCCCCCCCC(=O)Nc1ccc(nn1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C31H36N6O/c32-29-22-20-28(26-17-11-8-12-18-26)36-37(29)24-14-6-4-2-1-3-5-13-19-31(38)33-30-23-21-27(34-35-30)25-15-9-7-10-16-25/h7-12,15-18,20-23,32H,1-6,13-14,19,24H2,(H,33,35,38)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase C

Bioorg Med Chem Lett 13: 3465-70 (2003)


Article DOI: 10.1016/s0960-894x(03)00733-9
BindingDB Entry DOI: 10.7270/Q2V69N9R
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a 3.14E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)

Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a 3.88E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)

Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Blk


(Homo sapiens (Human))		BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a 5.47E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Blk (unknown origin)

Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a 5.65E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Itk (unknown origin)

Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a 5.83E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Btk (unknown origin)

Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50585539
PNG
(CHEMBL5091463)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)OCCSSCCOC(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(F)(F)[C@@H]2O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O |r|
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n/an/a 9.50E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of alphavbeta3 integrin receptor-mediated cell adhesion to vitronectin in human WM 266-4 cells preincubated for 30 mins followed by VN sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01468
BindingDB Entry DOI: 10.7270/Q2SN0DVG
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))		BDBM50108799
PNG
((2-[N -(2-hydroxyethyl)]-N -(4-methoxybenzenesulfo...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CCO)c1ccccc1CN(C)C\C=C\c1ccc(Cl)cc1
Show InChI InChI=1S/C26H29ClN2O4S/c1-28(17-5-6-21-9-11-23(27)12-10-21)20-22-7-3-4-8-26(22)29(18-19-30)34(31,32)25-15-13-24(33-2)14-16-25/h3-16,30H,17-20H2,1-2H3/b6-5+
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n/an/a 9.80E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Myosin Light Chain kinase (MLCK)

J Med Chem 45: 563-6 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9H8B
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Blk


(Homo sapiens (Human))		BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Blk (unknown origin) expressed in mouse BAF3 cells assessed as cytotoxicity

Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) expressed in mouse BAF3 cells assessed as cytotoxicity

Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase STK11


(Homo sapiens (Human))		BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Lkb1 (unknown origin)

Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase STK11


(Homo sapiens (Human))		BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Lkb1 (unknown origin)

Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a>3.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Itk (unknown origin)

Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
O94806/P05129/P05771/P17252/P24723/P41743/Q02156/Q04759/Q05513/Q05655/Q15139


(Homo sapiens (Human))		BDBM50469776
PNG
(CHEMBL117443)
Show SMILES Cc1ccc(=N)n(CCCCCCCCCCC(=O)Nc2ccc(nn2)-c2ccccc2)n1
Show InChI InChI=1S/C26H34N6O/c1-21-16-18-24(27)32(31-21)20-12-7-5-3-2-4-6-11-15-26(33)28-25-19-17-23(29-30-25)22-13-9-8-10-14-22/h8-10,13-14,16-19,27H,2-7,11-12,15,20H2,1H3,(H,28,30,33)
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n/an/a 3.10E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase C

Bioorg Med Chem Lett 13: 3465-70 (2003)


Article DOI: 10.1016/s0960-894x(03)00733-9
BindingDB Entry DOI: 10.7270/Q2V69N9R
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50585539
PNG
(CHEMBL5091463)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)OCCSSCCOC(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(F)(F)[C@@H]2O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O |r|
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n/an/a 3.20E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of alphavbeta3 integrin receptor-mediated cell adhesion to vitronectin in human A549 cells preincubated for 30 mins followed by VN substra...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01468
BindingDB Entry DOI: 10.7270/Q2SN0DVG
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit gamma


(Homo sapiens (Human))		BDBM50469778
PNG
(CHEMBL116963)
Show SMILES N=c1ccc(nn1CCCCCCCCCCC(=O)Nc1ccc(nn1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C31H36N6O/c32-29-22-20-28(26-17-11-8-12-18-26)36-37(29)24-14-6-4-2-1-3-5-13-19-31(38)33-30-23-21-27(34-35-30)25-15-9-7-10-16-25/h7-12,15-18,20-23,32H,1-6,13-14,19,24H2,(H,33,35,38)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase A

Bioorg Med Chem Lett 13: 3465-70 (2003)


Article DOI: 10.1016/s0960-894x(03)00733-9
BindingDB Entry DOI: 10.7270/Q2V69N9R
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit gamma


(Homo sapiens (Human))		BDBM50074289
PNG
((4-Methyl-6-phenyl-pyridazin-3-yl)-(2-morpholin-4-...)
Show SMILES Cc1cc(nnc1NCCN1CCOCC1)-c1ccccc1
Show InChI InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Calcium/calmodulin-dependent protein kinase type II

Bioorg Med Chem Lett 13: 3465-70 (2003)


Article DOI: 10.1016/s0960-894x(03)00733-9
BindingDB Entry DOI: 10.7270/Q2V69N9R
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit gamma


(Homo sapiens (Human))		BDBM50469778
PNG
(CHEMBL116963)
Show SMILES N=c1ccc(nn1CCCCCCCCCCC(=O)Nc1ccc(nn1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C31H36N6O/c32-29-22-20-28(26-17-11-8-12-18-26)36-37(29)24-14-6-4-2-1-3-5-13-19-31(38)33-30-23-21-27(34-35-30)25-15-9-7-10-16-25/h7-12,15-18,20-23,32H,1-6,13-14,19,24H2,(H,33,35,38)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Calcium/calmodulin-dependent protein kinase type II

Bioorg Med Chem Lett 13: 3465-70 (2003)


Article DOI: 10.1016/s0960-894x(03)00733-9
BindingDB Entry DOI: 10.7270/Q2V69N9R
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit gamma


(Homo sapiens (Human))		BDBM50469777
PNG
(CHEMBL115531)
Show SMILES N=c1cc2CCc3ccccc3-c2nn1CCCCCCCCCCC(=O)Nc1ccc(nn1)-c1ccccc1
Show InChI InChI=1S/C33H38N6O/c34-30-24-27-20-19-25-14-11-12-17-28(25)33(27)38-39(30)23-13-6-4-2-1-3-5-10-18-32(40)35-31-22-21-29(36-37-31)26-15-8-7-9-16-26/h7-9,11-12,14-17,21-22,24,34H,1-6,10,13,18-20,23H2,(H,35,37,40)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Calcium/calmodulin-dependent protein kinase type II

Bioorg Med Chem Lett 13: 3465-70 (2003)


Article DOI: 10.1016/s0960-894x(03)00733-9
BindingDB Entry DOI: 10.7270/Q2V69N9R
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit gamma


(Homo sapiens (Human))		BDBM50469777
PNG
(CHEMBL115531)
Show SMILES N=c1cc2CCc3ccccc3-c2nn1CCCCCCCCCCC(=O)Nc1ccc(nn1)-c1ccccc1
Show InChI InChI=1S/C33H38N6O/c34-30-24-27-20-19-25-14-11-12-17-28(25)33(27)38-39(30)23-13-6-4-2-1-3-5-10-18-32(40)35-31-22-21-29(36-37-31)26-15-8-7-9-16-26/h7-9,11-12,14-17,21-22,24,34H,1-6,10,13,18-20,23H2,(H,35,37,40)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase A

Bioorg Med Chem Lett 13: 3465-70 (2003)


Article DOI: 10.1016/s0960-894x(03)00733-9
BindingDB Entry DOI: 10.7270/Q2V69N9R
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit gamma


(Homo sapiens (Human))		BDBM50469776
PNG
(CHEMBL117443)
Show SMILES Cc1ccc(=N)n(CCCCCCCCCCC(=O)Nc2ccc(nn2)-c2ccccc2)n1
Show InChI InChI=1S/C26H34N6O/c1-21-16-18-24(27)32(31-21)20-12-7-5-3-2-4-6-11-15-26(33)28-25-19-17-23(29-30-25)22-13-9-8-10-14-22/h8-10,13-14,16-19,27H,2-7,11-12,15,20H2,1H3,(H,28,30,33)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase A

Bioorg Med Chem Lett 13: 3465-70 (2003)


Article DOI: 10.1016/s0960-894x(03)00733-9
BindingDB Entry DOI: 10.7270/Q2V69N9R
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit gamma


(Homo sapiens (Human))		BDBM50074289
PNG
((4-Methyl-6-phenyl-pyridazin-3-yl)-(2-morpholin-4-...)
Show SMILES Cc1cc(nnc1NCCN1CCOCC1)-c1ccccc1
Show InChI InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase A

Bioorg Med Chem Lett 13: 3465-70 (2003)


Article DOI: 10.1016/s0960-894x(03)00733-9
BindingDB Entry DOI: 10.7270/Q2V69N9R
More data for this
Ligand-Target Pair
O94806/P05129/P05771/P17252/P24723/P41743/Q02156/Q04759/Q05513/Q05655/Q15139


(Homo sapiens (Human))		BDBM50074289
PNG
((4-Methyl-6-phenyl-pyridazin-3-yl)-(2-morpholin-4-...)
Show SMILES Cc1cc(nnc1NCCN1CCOCC1)-c1ccccc1
Show InChI InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase C

Bioorg Med Chem Lett 13: 3465-70 (2003)


Article DOI: 10.1016/s0960-894x(03)00733-9
BindingDB Entry DOI: 10.7270/Q2V69N9R
More data for this
Ligand-Target Pair
O94806/P05129/P05771/P17252/P24723/P41743/Q02156/Q04759/Q05513/Q05655/Q15139


(Homo sapiens (Human))		BDBM50469777
PNG
(CHEMBL115531)
Show SMILES N=c1cc2CCc3ccccc3-c2nn1CCCCCCCCCCC(=O)Nc1ccc(nn1)-c1ccccc1
Show InChI InChI=1S/C33H38N6O/c34-30-24-27-20-19-25-14-11-12-17-28(25)33(27)38-39(30)23-13-6-4-2-1-3-5-10-18-32(40)35-31-22-21-29(36-37-31)26-15-8-7-9-16-26/h7-9,11-12,14-17,21-22,24,34H,1-6,10,13,18-20,23H2,(H,35,37,40)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase C

Bioorg Med Chem Lett 13: 3465-70 (2003)


Article DOI: 10.1016/s0960-894x(03)00733-9
BindingDB Entry DOI: 10.7270/Q2V69N9R
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))		BDBM50108800
PNG
(11-(3-Imino-5,6-dihydro-3H-benzo[h]cinnolin-2-yl)-...)
Show SMILES N=c1cc2CCc3ccccc3-c2nn1CCCCCCCCCCC(=O)N1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C31H41N7O/c32-28-24-26-16-15-25-12-8-9-13-27(25)30(26)35-38(28)19-10-6-4-2-1-3-5-7-14-29(39)36-20-22-37(23-21-36)31-33-17-11-18-34-31/h8-9,11-13,17-18,24,32H,1-7,10,14-16,19-23H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Myosin Light Chain kinase (MLCK)

J Med Chem 45: 563-6 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9H8B
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50390492
PNG
(CHEMBL2071605)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C27H41N9O8/c28-10-2-1-4-18-24(42)34-17(5-3-11-31-27(29)30)23(41)32-14-21(38)33-20(13-22(39)40)26(44)36-19(25(43)35-18)12-15-6-8-16(37)9-7-15/h6-9,17-20,37H,1-5,10-14,28H2,(H,32,41)(H,33,38)(H,34,42)(H,35,43)(H,36,44)(H,39,40)(H4,29,30,31)/t17-,18-,19+,20-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of alphavbeta3 integrin receptor-mediated cell adhesion to vitronectin in human A549 cells preincubated for 30 mins followed by VN substra...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01468
BindingDB Entry DOI: 10.7270/Q2SN0DVG
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit gamma


(Homo sapiens (Human))		BDBM50469776
PNG
(CHEMBL117443)
Show SMILES Cc1ccc(=N)n(CCCCCCCCCCC(=O)Nc2ccc(nn2)-c2ccccc2)n1
Show InChI InChI=1S/C26H34N6O/c1-21-16-18-24(27)32(31-21)20-12-7-5-3-2-4-6-11-15-26(33)28-25-19-17-23(29-30-25)22-13-9-8-10-14-22/h8-10,13-14,16-19,27H,2-7,11-12,15,20H2,1H3,(H,28,30,33)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Calcium/calmodulin-dependent protein kinase type II

Bioorg Med Chem Lett 13: 3465-70 (2003)


Article DOI: 10.1016/s0960-894x(03)00733-9
BindingDB Entry DOI: 10.7270/Q2V69N9R
More data for this
Ligand-Target Pair