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7 similar compounds to monomer 50345579

Compile data set for download or QSAR
Wt: 582.5
BDBM50345582
Wt: 582.6
BDBM50345583
Wt: 568.5
BDBM50345584
Wt: 582.6
BDBM50345585
Wt: 552.5
BDBM50345586
Wt: 538.5
BDBM50345587
Wt: 509.5
BDBM50345588

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50345582,50345583,50345584,50345585,50345586,50345587,50345588   
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
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50345582
PNG
(2-(4-(4-(3-((2-carbamoyl-1-methyl-1H-imidazol-5-yl...)
Show SMILES Cc1ccc(cc1C#Cc1cnc(C(N)=O)n1C)C(=O)Nc1ccc(CN2CCN(CC(O)=O)CC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C29H29F3N6O4/c1-18-3-4-20(13-19(18)6-8-23-15-34-27(26(33)41)36(23)2)28(42)35-22-7-5-21(24(14-22)29(30,31)32)16-37-9-11-38(12-10-37)17-25(39)40/h3-5,7,13-15H,9-12,16-17H2,1-2H3,(H2,33,41)(H,35,42)(H,39,40)
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n/an/a 4.30n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate by Hotspot assay


Bioorg Med Chem Lett 21: 3743-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.060
BindingDB Entry DOI: 10.7270/Q21G0MM8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50345583
PNG
(5-((5-(4-((4-(2-methoxyethyl)piperazin-1-yl)methyl...)
Show SMILES COCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc(C(N)=O)n3C)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H33F3N6O3/c1-20-4-5-22(16-21(20)7-9-25-18-35-28(27(34)40)37(25)2)29(41)36-24-8-6-23(26(17-24)30(31,32)33)19-39-12-10-38(11-13-39)14-15-42-3/h4-6,8,16-18H,10-15,19H2,1-3H3,(H2,34,40)(H,36,41)
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n/an/a 4.80n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate by Hotspot assay


Bioorg Med Chem Lett 21: 3743-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.060
BindingDB Entry DOI: 10.7270/Q21G0MM8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50345584
PNG
(5-((5-(4-((4-(2-hydroxyethyl)piperazin-1-yl)methyl...)
Show SMILES Cc1ccc(cc1C#Cc1cnc(C(N)=O)n1C)C(=O)Nc1ccc(CN2CCN(CCO)CC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C29H31F3N6O3/c1-19-3-4-21(15-20(19)6-8-24-17-34-27(26(33)40)36(24)2)28(41)35-23-7-5-22(25(16-23)29(30,31)32)18-38-11-9-37(10-12-38)13-14-39/h3-5,7,15-17,39H,9-14,18H2,1-2H3,(H2,33,40)(H,35,41)
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n/an/a 3.60n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate by Hotspot assay


Bioorg Med Chem Lett 21: 3743-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.060
BindingDB Entry DOI: 10.7270/Q21G0MM8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50345588
PNG
(3-((1,2-dimethyl-1H-imidazol-5-yl)ethynyl)-4-methy...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc(C)n3C)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C28H30F3N5O/c1-19-5-6-22(15-21(19)8-10-25-17-32-20(2)35(25)4)27(37)33-24-9-7-23(26(16-24)28(29,30)31)18-36-13-11-34(3)12-14-36/h5-7,9,15-17H,11-14,18H2,1-4H3,(H,33,37)
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n/an/a 73n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate by Hotspot assay


Bioorg Med Chem Lett 21: 3743-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.060
BindingDB Entry DOI: 10.7270/Q21G0MM8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50345586
PNG
(CHEMBL1784635 | N,1-dimethyl-5-((2-methyl-5-(4-((4...)
Show SMILES CNC(=O)c1ncc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(C)CC3)c(c2)C(F)(F)F)n1C
Show InChI InChI=1S/C29H31F3N6O2/c1-19-5-6-21(15-20(19)8-10-24-17-34-26(37(24)4)28(40)33-2)27(39)35-23-9-7-22(25(16-23)29(30,31)32)18-38-13-11-36(3)12-14-38/h5-7,9,15-17H,11-14,18H2,1-4H3,(H,33,40)(H,35,39)
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n/an/a 17n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate by Hotspot assay


Bioorg Med Chem Lett 21: 3743-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.060
BindingDB Entry DOI: 10.7270/Q21G0MM8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50345587
PNG
(1-methyl-5-((2-methyl-5-(4-((4-methylpiperazin-1-y...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc(C(N)=O)n3C)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C28H29F3N6O2/c1-18-4-5-20(14-19(18)7-9-23-16-33-26(25(32)38)36(23)3)27(39)34-22-8-6-21(24(15-22)28(29,30)31)17-37-12-10-35(2)11-13-37/h4-6,8,14-16H,10-13,17H2,1-3H3,(H2,32,38)(H,34,39)
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n/an/a 3.60n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate by Hotspot assay


Bioorg Med Chem Lett 21: 3743-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.060
BindingDB Entry DOI: 10.7270/Q21G0MM8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50345585
PNG
(CHEMBL1784636 | N-(2-hydroxyethyl)-1-methyl-5-((2-...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc(C(=O)NCCO)n3C)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H33F3N6O3/c1-20-4-5-22(16-21(20)7-9-25-18-35-27(38(25)3)29(42)34-10-15-40)28(41)36-24-8-6-23(26(17-24)30(31,32)33)19-39-13-11-37(2)12-14-39/h4-6,8,16-18,40H,10-15,19H2,1-3H3,(H,34,42)(H,36,41)
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n/an/a 55n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate by Hotspot assay


Bioorg Med Chem Lett 21: 3743-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.060
BindingDB Entry DOI: 10.7270/Q21G0MM8
More data for this
Ligand-Target Pair