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BDBM50505951 CHEMBL4569388

SMILES: Cc1cn(cn1)-c1ccc2OCCCCn3cnnc3-c3cccc(NC(=O)c2c1)n3

InChI Key: InChIKey=KDVGNMZWBQXLHL-UHFFFAOYSA-N

Data: 2 IC50

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 4 hits for monomerid = 50505951   
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
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM50505951
PNG
(CHEMBL4569388 | US11168095, Example 21)
Show SMILES Cc1cn(cn1)-c1ccc2OCCCCn3cnnc3-c3cccc(NC(=O)c2c1)n3
Show InChI InChI=1S/C22H21N7O2/c1-15-12-29(13-23-15)16-7-8-19-17(11-16)22(30)26-20-6-4-5-18(25-20)21-27-24-14-28(21)9-2-3-10-31-19/h4-8,11-14H,2-3,9-10H2,1H3,(H,25,26,30)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ASK1 using myelin basic protein substrate pre-incubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-...


J Med Chem 62: 10740-10756 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01206
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM50505951
PNG
(CHEMBL4569388 | US11168095, Example 21)
Show SMILES Cc1cn(cn1)-c1ccc2OCCCCn3cnnc3-c3cccc(NC(=O)c2c1)n3
Show InChI InChI=1S/C22H21N7O2/c1-15-12-29(13-23-15)16-7-8-19-17(11-16)22(30)26-20-6-4-5-18(25-20)21-27-24-14-28(21)9-2-3-10-31-19/h4-8,11-14H,2-3,9-10H2,1H3,(H,25,26,30)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a<100n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM50505951
PNG
(CHEMBL4569388 | US11168095, Example 21)
Show SMILES Cc1cn(cn1)-c1ccc2OCCCCn3cnnc3-c3cccc(NC(=O)c2c1)n3
Show InChI InChI=1S/C22H21N7O2/c1-15-12-29(13-23-15)16-7-8-19-17(11-16)22(30)26-20-6-4-5-18(25-20)21-27-24-14-28(21)9-2-3-10-31-19/h4-8,11-14H,2-3,9-10H2,1H3,(H,25,26,30)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a<100n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM50505951
PNG
(CHEMBL4569388 | US11168095, Example 21)
Show SMILES Cc1cn(cn1)-c1ccc2OCCCCn3cnnc3-c3cccc(NC(=O)c2c1)n3
Show InChI InChI=1S/C22H21N7O2/c1-15-12-29(13-23-15)16-7-8-19-17(11-16)22(30)26-20-6-4-5-18(25-20)21-27-24-14-28(21)9-2-3-10-31-19/h4-8,11-14H,2-3,9-10H2,1H3,(H,25,26,30)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 28n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of V5 tagged human ASK1 expressed in HEK-293T cells assessed as reduction in T838 autophosphorylation incubated for 1 hr


J Med Chem 62: 10740-10756 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01206
More data for this
Ligand-Target Pair