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BDBM104009 DDR1-IN-1

SMILES: CCN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(Oc3ccc4NC(=O)Cc4c3)c2)CC1

InChI Key: InChIKey=AOZPVMOOEJAZGK-UHFFFAOYSA-N

Data: 4 IC50  1 EC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 104009   
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
Epithelial discoidin domain-containing receptor 1


(Homo sapiens)
BDBM104009
PNG
(DDR1-IN-1)
Show SMILES CCN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(Oc3ccc4NC(=O)Cc4c3)c2)CC1
Show InChI InChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38)
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PC sid
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n/an/an/an/a 86n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epithelial discoidin domain-containing receptor 1


(Homo sapiens)
BDBM104009
PNG
(DDR1-IN-1)
Show SMILES CCN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(Oc3ccc4NC(=O)Cc4c3)c2)CC1
Show InChI InChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38)
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PC sid
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n/an/a 105n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epithelial discoidin domain-containing receptor 1


(Homo sapiens)
BDBM104009
PNG
(DDR1-IN-1)
Show SMILES CCN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(Oc3ccc4NC(=O)Cc4c3)c2)CC1
Show InChI InChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38)
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PC sid
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n/an/a 105n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epithelial discoidin domain-containing receptor 1


(Homo sapiens)
BDBM104009
PNG
(DDR1-IN-1)
Show SMILES CCN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(Oc3ccc4NC(=O)Cc4c3)c2)CC1
Show InChI InChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38)
PDB

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PC cid
PC sid
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n/an/a 86n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Discoidin domain-containing receptor 2


(Homo sapiens)
BDBM104009
PNG
(DDR1-IN-1)
Show SMILES CCN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(Oc3ccc4NC(=O)Cc4c3)c2)CC1
Show InChI InChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 413n/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)

More data for this
Ligand-Target Pair