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BDBM50537726 CHEMBL4635364

SMILES: [H][C@]12CN([C@]([H])(CN1c1nc(ncc1C#N)-c1cnn(C)c1)C2)S(=O)(=O)C1CC1

InChI Key: InChIKey=AQNIGKMKZXSRSH-KBPBESRZSA-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 3 hits for monomerid = 50537726   
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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50537726
PNG
(CHEMBL4635364)
Show SMILES [H][C@]12CN([C@]([H])(CN1c1nc(ncc1C#N)-c1cnn(C)c1)C2)S(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C17H19N7O2S/c1-22-8-12(7-20-22)16-19-6-11(5-18)17(21-16)23-9-14-4-13(23)10-24(14)27(25,26)15-2-3-15/h6-8,13-15H,2-4,9-10H2,1H3/t13-,14-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 4.12E+3n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of the fibroblast growth factor receptor (FGFR1)


Bioorg Med Chem Lett 30: (2020)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
US11230547, Compound 2-2
PNG
(CHEMBL4635364)
Show SMILES [H][C@]12CN([C@]([H])(CN1c1nc(ncc1C#N)-c1cnn(C)c1)C2)S(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C17H19N7O2S/c1-22-8-12(7-20-22)16-19-6-11(5-18)17(21-16)23-9-14-4-13(23)10-24(14)27(25,26)15-2-3-15/h6-8,13-15H,2-4,9-10H2,1H3/t13-,14-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 1.20E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (Human))
BDBM50537726
PNG
(CHEMBL4635364)
Show SMILES [H][C@]12CN([C@]([H])(CN1c1nc(ncc1C#N)-c1cnn(C)c1)C2)S(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C17H19N7O2S/c1-22-8-12(7-20-22)16-19-6-11(5-18)17(21-16)23-9-14-4-13(23)10-24(14)27(25,26)15-2-3-15/h6-8,13-15H,2-4,9-10H2,1H3/t13-,14-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 1.19E+3n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length N-terminal GST-tagged p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cell...


Bioorg Med Chem Lett 30: (2020)

More data for this
Ligand-Target Pair