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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 408.5
BDBM50528199

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

Found 4 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
Activin receptor type-1


(Homo sapiens (Human))
BDBM50528199
PNG
(CHEMBL4456061)
Show SMILES COc1c(csc1C(N)=O)-c1cncc(c1C)-c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C22H24N4O2S/c1-14-17(15-3-5-16(6-4-15)26-9-7-24-8-10-26)11-25-12-18(14)19-13-29-21(22(23)27)20(19)28-2/h3-6,11-13,24H,7-10H2,1-2H3,(H2,23,27)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 712n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay


J Med Chem 63: 4978-4996 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00395
BindingDB Entry DOI: 10.7270/Q2MK6HB1
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))
BDBM50528199
PNG
(CHEMBL4456061)
Show SMILES COc1c(csc1C(N)=O)-c1cncc(c1C)-c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C22H24N4O2S/c1-14-17(15-3-5-16(6-4-15)26-9-7-24-8-10-26)11-25-12-18(14)19-13-29-21(22(23)27)20(19)28-2/h3-6,11-13,24H,7-10H2,1-2H3,(H2,23,27)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.81E+3n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of C-terminal nanoluciferase-fused ALK2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs followed by NanoBRET NanoGlo Substr...


J Med Chem 63: 4978-4996 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00395
BindingDB Entry DOI: 10.7270/Q2MK6HB1
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))
BDBM50528199
PNG
(CHEMBL4456061)
Show SMILES COc1c(csc1C(N)=O)-c1cncc(c1C)-c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C22H24N4O2S/c1-14-17(15-3-5-16(6-4-15)26-9-7-24-8-10-26)11-25-12-18(14)19-13-29-21(22(23)27)20(19)28-2/h3-6,11-13,24H,7-10H2,1-2H3,(H2,23,27)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>5.00E+3n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of ALK5 (unknown origin) expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter measured after 24 hrs ...


J Med Chem 63: 4978-4996 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00395
BindingDB Entry DOI: 10.7270/Q2MK6HB1
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))
BDBM50528199
PNG
(CHEMBL4456061)
Show SMILES COc1c(csc1C(N)=O)-c1cncc(c1C)-c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C22H24N4O2S/c1-14-17(15-3-5-16(6-4-15)26-9-7-24-8-10-26)11-25-12-18(14)19-13-29-21(22(23)27)20(19)28-2/h3-6,11-13,24H,7-10H2,1-2H3,(H2,23,27)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>5.00E+3n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of human ALK5 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay


J Med Chem 63: 4978-4996 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00395
BindingDB Entry DOI: 10.7270/Q2MK6HB1
More data for this
Ligand-Target Pair