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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 524.5
BDBM50260010
Wt: 524.5
BDBM410078

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 8 hits in this display   
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
Epithelial discoidin domain-containing receptor 1


(Homo sapiens (Human))
BDBM410078
PNG
(D2574 | US10370360, Example 30)
Show SMILES CC1Cc2ccc(cc2CN1c1cncnc1)C(=O)Nc1cc(CN2CCN(C)CC2)cc(c1)C(F)(F)F |w:1.0|
Show InChI InChI=1S/C28H31F3N6O/c1-19-9-21-3-4-22(12-23(21)17-37(19)26-14-32-18-33-15-26)27(38)34-25-11-20(10-24(13-25)28(29,30)31)16-36-7-5-35(2)6-8-36/h3-4,10-15,18-19H,5-9,16-17H2,1-2H3,(H,34,38)
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PC sid
UniChem
US Patent
n/an/a 544n/an/an/an/an/an/a



The Board of Regents of the University of Texas System

US Patent


Assay Description
The effects of compounds on the kinases DDR1 and DDR2 were assessed by using a Lantha Screen Eu kinase activity assay technology (Invitrogen, USA). K...


US Patent US10370360 (2019)


BindingDB Entry DOI: 10.7270/Q2BP054G
More data for this
Ligand-Target Pair
Epithelial discoidin domain-containing receptor 1


(Homo sapiens (Human))
BDBM50260010
PNG
(CHEMBL4096111)
Show SMILES CC1Cc2ccc(cc2CN1c1cncnc1)C(=O)Nc1cc(CN2CCN(C)CC2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H31F3N6O/c1-19-9-21-3-4-22(12-23(21)17-37(19)26-14-32-18-33-15-26)27(38)34-25-11-20(10-24(13-25)28(29,30)31)16-36-7-5-35(2)6-8-36/h3-4,10-15,18-19H,5-9,16-17H2,1-2H3,(H,34,38)
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PC sid
UniChem
Article
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n/an/a 545n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate m...


ACS Med Chem Lett 8: 327-332 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00497
BindingDB Entry DOI: 10.7270/Q2N0190M
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM50260010
PNG
(CHEMBL4096111)
Show SMILES CC1Cc2ccc(cc2CN1c1cncnc1)C(=O)Nc1cc(CN2CCN(C)CC2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H31F3N6O/c1-19-9-21-3-4-22(12-23(21)17-37(19)26-14-32-18-33-15-26)27(38)34-25-11-20(10-24(13-25)28(29,30)31)16-36-7-5-35(2)6-8-36/h3-4,10-15,18-19H,5-9,16-17H2,1-2H3,(H,34,38)
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n/an/a 7.60E+3n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate...


ACS Med Chem Lett 8: 327-332 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00497
BindingDB Entry DOI: 10.7270/Q2N0190M
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM410078
PNG
(D2574 | US10370360, Example 30)
Show SMILES CC1Cc2ccc(cc2CN1c1cncnc1)C(=O)Nc1cc(CN2CCN(C)CC2)cc(c1)C(F)(F)F |w:1.0|
Show InChI InChI=1S/C28H31F3N6O/c1-19-9-21-3-4-22(12-23(21)17-37(19)26-14-32-18-33-15-26)27(38)34-25-11-20(10-24(13-25)28(29,30)31)16-36-7-5-35(2)6-8-36/h3-4,10-15,18-19H,5-9,16-17H2,1-2H3,(H,34,38)
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n/an/a 7.60E+3n/an/an/an/an/an/a



The Board of Regents of the University of Texas System

US Patent


Assay Description
The effects of compounds on the kinases DDR1 and DDR2 were assessed by using a Lantha Screen Eu kinase activity assay technology (Invitrogen, USA). K...


US Patent US10370360 (2019)


BindingDB Entry DOI: 10.7270/Q2BP054G
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50260010
PNG
(CHEMBL4096111)
Show SMILES CC1Cc2ccc(cc2CN1c1cncnc1)C(=O)Nc1cc(CN2CCN(C)CC2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H31F3N6O/c1-19-9-21-3-4-22(12-23(21)17-37(19)26-14-32-18-33-15-26)27(38)34-25-11-20(10-24(13-25)28(29,30)31)16-36-7-5-35(2)6-8-36/h3-4,10-15,18-19H,5-9,16-17H2,1-2H3,(H,34,38)
PDB

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antibodypedia
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PC sid
UniChem
Article
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n/an/a>1.00E+4n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged c-kit cytoplasmic domain (544 to 976 residues) expressed in baculovirus expression system using Ser/Thr 6 ...


ACS Med Chem Lett 8: 327-332 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00497
BindingDB Entry DOI: 10.7270/Q2N0190M
More data for this
Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50260010
PNG
(CHEMBL4096111)
Show SMILES CC1Cc2ccc(cc2CN1c1cncnc1)C(=O)Nc1cc(CN2CCN(C)CC2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H31F3N6O/c1-19-9-21-3-4-22(12-23(21)17-37(19)26-14-32-18-33-15-26)27(38)34-25-11-20(10-24(13-25)28(29,30)31)16-36-7-5-35(2)6-8-36/h3-4,10-15,18-19H,5-9,16-17H2,1-2H3,(H,34,38)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length His-tagged Bcr-Abl fusion protein cytoplasmic domain expressed in baculovirus expression system using tyr...


ACS Med Chem Lett 8: 327-332 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00497
BindingDB Entry DOI: 10.7270/Q2N0190M
More data for this
Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM410078
PNG
(D2574 | US10370360, Example 30)
Show SMILES CC1Cc2ccc(cc2CN1c1cncnc1)C(=O)Nc1cc(CN2CCN(C)CC2)cc(c1)C(F)(F)F |w:1.0|
Show InChI InChI=1S/C28H31F3N6O/c1-19-9-21-3-4-22(12-23(21)17-37(19)26-14-32-18-33-15-26)27(38)34-25-11-20(10-24(13-25)28(29,30)31)16-36-7-5-35(2)6-8-36/h3-4,10-15,18-19H,5-9,16-17H2,1-2H3,(H,34,38)
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n/an/a>1.00E+4n/an/an/an/an/an/a



The Board of Regents of the University of Texas System

US Patent


Assay Description
The effects of compounds on the kinases DDR1 and DDR2 were assessed by using a Lantha Screen Eu kinase activity assay technology (Invitrogen, USA). K...


US Patent US10370360 (2019)


BindingDB Entry DOI: 10.7270/Q2BP054G
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM410078
PNG
(D2574 | US10370360, Example 30)
Show SMILES CC1Cc2ccc(cc2CN1c1cncnc1)C(=O)Nc1cc(CN2CCN(C)CC2)cc(c1)C(F)(F)F |w:1.0|
Show InChI InChI=1S/C28H31F3N6O/c1-19-9-21-3-4-22(12-23(21)17-37(19)26-14-32-18-33-15-26)27(38)34-25-11-20(10-24(13-25)28(29,30)31)16-36-7-5-35(2)6-8-36/h3-4,10-15,18-19H,5-9,16-17H2,1-2H3,(H,34,38)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>1.00E+4n/an/an/an/an/an/a



The Board of Regents of the University of Texas System

US Patent


Assay Description
The effects of compounds on the kinases DDR1 and DDR2 were assessed by using a Lantha Screen Eu kinase activity assay technology (Invitrogen, USA). K...


US Patent US10370360 (2019)


BindingDB Entry DOI: 10.7270/Q2BP054G
More data for this
Ligand-Target Pair