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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 50046443   
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
Discoidin domain-containing receptor 2


(Homo sapiens)
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/a 2n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens)
BDBM50112617
PNG
(CHEMBL3608786)
Show SMILES Cc1ccc(CNC(=O)Nc2cccc(F)c2)cc1NC(=O)c1cnc2ccccn12
Show InChI InChI=1S/C23H20FN5O2/c1-15-8-9-16(13-26-23(31)27-18-6-4-5-17(24)12-18)11-19(15)28-22(30)20-14-25-21-7-2-3-10-29(20)21/h2-12,14H,13H2,1H3,(H,28,30)(H2,26,27,31)
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n/an/a 3.30n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens)
BDBM50112628
PNG
(CHEMBL3608789)
Show SMILES C[C@H](NC(=O)Nc1cccc(F)c1)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1
Show InChI InChI=1S/C24H22FN5O2/c1-15-9-10-17(16(2)27-24(32)28-19-7-5-6-18(25)13-19)12-20(15)29-23(31)21-14-26-22-8-3-4-11-30(21)22/h3-14,16H,1-2H3,(H,29,31)(H2,27,28,32)/t16-/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens)
BDBM50112631
PNG
(CHEMBL3608790)
Show SMILES C[C@H](NC(=O)c1cccc(c1)C(F)(F)F)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1
Show InChI InChI=1S/C25H21F3N4O2/c1-15-9-10-17(16(2)30-23(33)18-6-5-7-19(12-18)25(26,27)28)13-20(15)31-24(34)21-14-29-22-8-3-4-11-32(21)22/h3-14,16H,1-2H3,(H,30,33)(H,31,34)/t16-/m0/s1
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n/an/a 5.80n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Epithelial discoidin domain-containing receptor 1


(Homo sapiens)
BDBM50112618
PNG
(CHEMBL3608787)
Show SMILES C[C@H](NC(=O)Nc1ccccc1)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1
Show InChI InChI=1S/C24H23N5O2/c1-16-11-12-18(17(2)26-24(31)27-19-8-4-3-5-9-19)14-20(16)28-23(30)21-15-25-22-10-6-7-13-29(21)22/h3-15,17H,1-2H3,(H,28,30)(H2,26,27,31)/t17-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DDR1 (unknown origin) after 1 hr by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens)
BDBM50112634
PNG
(CHEMBL3608791)
Show SMILES C[C@H](Nc1nc2cc(F)ccc2o1)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1
Show InChI InChI=1S/C24H20FN5O2/c1-14-6-7-16(15(2)27-24-29-19-12-17(25)8-9-21(19)32-24)11-18(14)28-23(31)20-13-26-22-5-3-4-10-30(20)22/h3-13,15H,1-2H3,(H,27,29)(H,28,31)/t15-/m0/s1
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n/an/a 6.10n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens)
BDBM50112618
PNG
(CHEMBL3608787)
Show SMILES C[C@H](NC(=O)Nc1ccccc1)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1
Show InChI InChI=1S/C24H23N5O2/c1-16-11-12-18(17(2)26-24(31)27-19-8-4-3-5-9-19)14-20(16)28-23(30)21-15-25-22-10-6-7-13-29(21)22/h3-15,17H,1-2H3,(H,28,30)(H2,26,27,31)/t17-/m0/s1
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n/an/a 8.10n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens)
BDBM50112615
PNG
(CHEMBL3608785)
Show SMILES Cc1ccc(CNC(=O)Nc2ccccc2)cc1NC(=O)c1cnc2ccccn12
Show InChI InChI=1S/C23H21N5O2/c1-16-10-11-17(14-25-23(30)26-18-7-3-2-4-8-18)13-19(16)27-22(29)20-15-24-21-9-5-6-12-28(20)21/h2-13,15H,14H2,1H3,(H,27,29)(H2,25,26,30)
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n/an/a 8.20n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50112615
PNG
(CHEMBL3608785)
Show SMILES Cc1ccc(CNC(=O)Nc2ccccc2)cc1NC(=O)c1cnc2ccccn12
Show InChI InChI=1S/C23H21N5O2/c1-16-10-11-17(14-25-23(30)26-18-7-3-2-4-8-18)13-19(16)27-22(29)20-15-24-21-9-5-6-12-28(20)21/h2-13,15H,14H2,1H3,(H,27,29)(H2,25,26,30)
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n/an/a 9.80n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of c-Kit (unknown origin) using biotinylated HER2 peptide as substrate by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50112617
PNG
(CHEMBL3608786)
Show SMILES Cc1ccc(CNC(=O)Nc2cccc(F)c2)cc1NC(=O)c1cnc2ccccn12
Show InChI InChI=1S/C23H20FN5O2/c1-15-8-9-16(13-26-23(31)27-18-6-4-5-17(24)12-18)11-19(15)28-22(30)20-14-25-21-7-2-3-10-29(20)21/h2-12,14H,13H2,1H3,(H,28,30)(H2,26,27,31)
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n/an/a 19n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of c-Kit (unknown origin) using biotinylated HER2 peptide as substrate by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50112628
PNG
(CHEMBL3608789)
Show SMILES C[C@H](NC(=O)Nc1cccc(F)c1)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1
Show InChI InChI=1S/C24H22FN5O2/c1-15-9-10-17(16(2)27-24(32)28-19-7-5-6-18(25)13-19)12-20(15)29-23(31)21-14-26-22-8-3-4-11-30(21)22/h3-14,16H,1-2H3,(H,29,31)(H2,27,28,32)/t16-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of c-Kit (unknown origin) using biotinylated HER2 peptide as substrate by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Epithelial discoidin domain-containing receptor 1


(Homo sapiens)
BDBM50112613
PNG
(CHEMBL3608784)
Show SMILES O=C(NCc1cccc(NC(=O)c2cnc3ccccn23)c1)Nc1ccccc1
Show InChI InChI=1S/C22H19N5O2/c28-21(19-15-23-20-11-4-5-12-27(19)20)25-18-10-6-7-16(13-18)14-24-22(29)26-17-8-2-1-3-9-17/h1-13,15H,14H2,(H,25,28)(H2,24,26,29)
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n/an/a 150n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DDR1 (unknown origin) after 1 hr by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50112634
PNG
(CHEMBL3608791)
Show SMILES C[C@H](Nc1nc2cc(F)ccc2o1)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1
Show InChI InChI=1S/C24H20FN5O2/c1-14-6-7-16(15(2)27-24-29-19-12-17(25)8-9-21(19)32-24)11-18(14)28-23(31)20-13-26-22-5-3-4-10-30(20)22/h3-13,15H,1-2H3,(H,27,29)(H,28,31)/t15-/m0/s1
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n/an/a 160n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of c-Kit (unknown origin) using biotinylated HER2 peptide as substrate by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50112613
PNG
(CHEMBL3608784)
Show SMILES O=C(NCc1cccc(NC(=O)c2cnc3ccccn23)c1)Nc1ccccc1
Show InChI InChI=1S/C22H19N5O2/c28-21(19-15-23-20-11-4-5-12-27(19)20)25-18-10-6-7-16(13-18)14-24-22(29)26-17-8-2-1-3-9-17/h1-13,15H,14H2,(H,25,28)(H2,24,26,29)
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n/an/a 180n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of c-Kit (unknown origin) using biotinylated HER2 peptide as substrate by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens)
BDBM50112613
PNG
(CHEMBL3608784)
Show SMILES O=C(NCc1cccc(NC(=O)c2cnc3ccccn23)c1)Nc1ccccc1
Show InChI InChI=1S/C22H19N5O2/c28-21(19-15-23-20-11-4-5-12-27(19)20)25-18-10-6-7-16(13-18)14-24-22(29)26-17-8-2-1-3-9-17/h1-13,15H,14H2,(H,25,28)(H2,24,26,29)
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n/an/a 280n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50112618
PNG
(CHEMBL3608787)
Show SMILES C[C@H](NC(=O)Nc1ccccc1)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1
Show InChI InChI=1S/C24H23N5O2/c1-16-11-12-18(17(2)26-24(31)27-19-8-4-3-5-9-19)14-20(16)28-23(30)21-15-25-22-10-6-7-13-29(21)22/h3-15,17H,1-2H3,(H,28,30)(H2,26,27,31)/t17-/m0/s1
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n/an/a 310n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of c-Kit (unknown origin) using biotinylated HER2 peptide as substrate by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens)
BDBM50112624
PNG
(CHEMBL3608788)
Show SMILES C[C@@H](NC(=O)Nc1ccccc1)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1
Show InChI InChI=1S/C24H23N5O2/c1-16-11-12-18(17(2)26-24(31)27-19-8-4-3-5-9-19)14-20(16)28-23(30)21-15-25-22-10-6-7-13-29(21)22/h3-15,17H,1-2H3,(H,28,30)(H2,26,27,31)/t17-/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Epithelial discoidin domain-containing receptor 1


(Homo sapiens)
BDBM50112624
PNG
(CHEMBL3608788)
Show SMILES C[C@@H](NC(=O)Nc1ccccc1)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1
Show InChI InChI=1S/C24H23N5O2/c1-16-11-12-18(17(2)26-24(31)27-19-8-4-3-5-9-19)14-20(16)28-23(30)21-15-25-22-10-6-7-13-29(21)22/h3-15,17H,1-2H3,(H,28,30)(H2,26,27,31)/t17-/m1/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DDR1 (unknown origin) after 1 hr by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Epithelial discoidin domain-containing receptor 1


(Homo sapiens)
BDBM50112637
PNG
(CHEMBL1299308)
Show SMILES Clc1ccccc1NC(=O)NCc1cccnc1
Show InChI InChI=1S/C13H12ClN3O/c14-11-5-1-2-6-12(11)17-13(18)16-9-10-4-3-7-15-8-10/h1-8H,9H2,(H2,16,17,18)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DDR1 (unknown origin) after 1 hr by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Discoidin domain-containing receptor 2


(Homo sapiens)
BDBM50112617
PNG
(CHEMBL3608786)
Show SMILES Cc1ccc(CNC(=O)Nc2cccc(F)c2)cc1NC(=O)c1cnc2ccccn12
Show InChI InChI=1S/C23H20FN5O2/c1-15-8-9-16(13-26-23(31)27-18-6-4-5-17(24)12-18)11-19(15)28-22(30)20-14-25-21-7-2-3-10-29(20)21/h2-12,14H,13H2,1H3,(H,28,30)(H2,26,27,31)
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n/an/an/an/a 8.70n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of collagen I-induced DDR2 (unknown origin) phosphorylation expressed in HEK293 cells after 16 hrs by mesoscale discovery assay


ACS Med Chem Lett 6: 798-803 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair