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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Epithelial discoidin domain-containing receptor 1' and Ligand = 'BDBM104010'   
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))
BDBM104010
PNG
(DDR1-IN-2)
Show SMILES CCN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(NCc3cnc4[nH]ccc4c3OC)c2)CC1
Show InChI InChI=1S/C31H35F3N6O2/c1-4-39-11-13-40(14-12-39)19-22-7-6-21(15-26(22)31(32,33)34)30(41)38-24-8-5-20(2)27(16-24)36-17-23-18-37-29-25(9-10-35-29)28(23)42-3/h5-10,15-16,18,36H,4,11-14,17,19H2,1-3H3,(H,35,37)(H,38,41)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human DDR1 in doxycycline-stimulated human U2OS cells assessed as inhibition of collagen-1-induced autophosphorylation incubated for 1 ...


J Med Chem 58: 3287-301 (2015)


Article DOI: 10.1021/jm5012319
More data for this
Ligand-Target Pair
Epithelial discoidin domain-containing receptor 1


(Homo sapiens (Human))
BDBM104010
PNG
(DDR1-IN-2)
Show SMILES CCN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(NCc3cnc4[nH]ccc4c3OC)c2)CC1
Show InChI InChI=1S/C31H35F3N6O2/c1-4-39-11-13-40(14-12-39)19-22-7-6-21(15-26(22)31(32,33)34)30(41)38-24-8-5-20(2)27(16-24)36-17-23-18-37-29-25(9-10-35-29)28(23)42-3/h5-10,15-16,18,36H,4,11-14,17,19H2,1-3H3,(H,35,37)(H,38,41)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 47n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human DDR1 kinase domain (601 to 913 residues) expressed in Sf9 cells by enzymatic kinase assay


J Med Chem 58: 3287-301 (2015)


Article DOI: 10.1021/jm5012319
More data for this
Ligand-Target Pair
Epithelial discoidin domain-containing receptor 1


(Homo sapiens (Human))
BDBM104010
PNG
(DDR1-IN-2)
Show SMILES CCN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(NCc3cnc4[nH]ccc4c3OC)c2)CC1
Show InChI InChI=1S/C31H35F3N6O2/c1-4-39-11-13-40(14-12-39)19-22-7-6-21(15-26(22)31(32,33)34)30(41)38-24-8-5-20(2)27(16-24)36-17-23-18-37-29-25(9-10-35-29)28(23)42-3/h5-10,15-16,18,36H,4,11-14,17,19H2,1-3H3,(H,35,37)(H,38,41)
PDB

KEGG

UniProtKB/SwissProt

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DrugBank
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 47.6n/an/an/an/an/an/a



Massachusetts General Hospital and Harvard Medical School



Assay Description
Tet inducible human DDR1 over-expressing U2OS was pre-treated by media containing each of the compound for 1 hour and treated by changing the media t...


ACS Chem Biol 8: 2145-50 (2013)


Article DOI: 10.1021/cb400430t
More data for this
Ligand-Target Pair
Epithelial discoidin domain-containing receptor 1


(Homo sapiens (Human))
BDBM104010
PNG
(DDR1-IN-2)
Show SMILES CCN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(NCc3cnc4[nH]ccc4c3OC)c2)CC1
Show InChI InChI=1S/C31H35F3N6O2/c1-4-39-11-13-40(14-12-39)19-22-7-6-21(15-26(22)31(32,33)34)30(41)38-24-8-5-20(2)27(16-24)36-17-23-18-37-29-25(9-10-35-29)28(23)42-3/h5-10,15-16,18,36H,4,11-14,17,19H2,1-3H3,(H,35,37)(H,38,41)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 9n/an/an/an/a



Massachusetts General Hospital and Harvard Medical School



Assay Description
The enzyme kinase assay was carried out using the Lanthascreen technology.


ACS Chem Biol 8: 2145-50 (2013)


Article DOI: 10.1021/cb400430t
More data for this
Ligand-Target Pair