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BDBM50505954 CHEMBL4562269

SMILES: C[C@H]1CCCOc2cc(F)ccc2C(=O)Nc2cccc(n2)-c2nncn12

InChI Key: InChIKey=YWZMDKLWMFIBSN-LBPRGKRZSA-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 = 50505954   
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))
BDBM50505954
PNG
(CHEMBL4562269 | US11168095, Example 97)
Show SMILES C[C@H]1CCCOc2cc(F)ccc2C(=O)Nc2cccc(n2)-c2nncn12 |r|
Show InChI InChI=1S/C19H18FN5O2/c1-12-4-3-9-27-16-10-13(20)7-8-14(16)19(26)23-17-6-2-5-15(22-17)18-24-21-11-25(12)18/h2,5-8,10-12H,3-4,9H2,1H3,(H,22,23,26)/t12-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 43n/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
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM50505954
PNG
(CHEMBL4562269 | US11168095, Example 97)
Show SMILES C[C@H]1CCCOc2cc(F)ccc2C(=O)Nc2cccc(n2)-c2nncn12 |r|
Show InChI InChI=1S/C19H18FN5O2/c1-12-4-3-9-27-16-10-13(20)7-8-14(16)19(26)23-17-6-2-5-15(22-17)18-24-21-11-25(12)18/h2,5-8,10-12H,3-4,9H2,1H3,(H,22,23,26)/t12-/m0/s1
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))
BDBM50505954
PNG
(CHEMBL4562269 | US11168095, Example 97)
Show SMILES C[C@H]1CCCOc2cc(F)ccc2C(=O)Nc2cccc(n2)-c2nncn12 |r|
Show InChI InChI=1S/C19H18FN5O2/c1-12-4-3-9-27-16-10-13(20)7-8-14(16)19(26)23-17-6-2-5-15(22-17)18-24-21-11-25(12)18/h2,5-8,10-12H,3-4,9H2,1H3,(H,22,23,26)/t12-/m0/s1
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))
BDBM50505954
PNG
(CHEMBL4562269 | US11168095, Example 97)
Show SMILES C[C@H]1CCCOc2cc(F)ccc2C(=O)Nc2cccc(n2)-c2nncn12 |r|
Show InChI InChI=1S/C19H18FN5O2/c1-12-4-3-9-27-16-10-13(20)7-8-14(16)19(26)23-17-6-2-5-15(22-17)18-24-21-11-25(12)18/h2,5-8,10-12H,3-4,9H2,1H3,(H,22,23,26)/t12-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7n/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