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BDBM50380320 CHEMBL2017653

SMILES: Clc1ccc(-c2c(sc(N3CCOCC3)c2C#N)-c2nnc[nH]2)c(Cl)c1

InChI Key: InChIKey=XPMQWMAEFFQIRZ-UHFFFAOYSA-N

Data: 2 KI  1 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 = 50380320   
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 alpha isoform


(Homo sapiens (Human))
BDBM50380320
PNG
(CHEMBL2017653)
Show SMILES Clc1ccc(-c2c(sc(N3CCOCC3)c2C#N)-c2nnc[nH]2)c(Cl)c1 |(13.97,-25.89,;13.2,-24.55,;13.97,-23.21,;13.2,-21.89,;11.67,-21.88,;10.91,-20.55,;11.39,-19.08,;10.14,-18.17,;8.88,-19.08,;7.54,-18.32,;7.53,-16.78,;6.2,-16.02,;4.87,-16.79,;4.88,-18.33,;6.21,-19.1,;9.36,-20.55,;8.46,-21.8,;7.56,-23.05,;12.84,-18.6,;14.09,-19.51,;15.33,-18.61,;14.86,-17.14,;13.32,-17.14,;10.89,-23.21,;9.36,-23.21,;11.66,-24.55,)|
Show InChI InChI=1S/C17H13Cl2N5OS/c18-10-1-2-11(13(19)7-10)14-12(8-20)17(24-3-5-25-6-4-24)26-15(14)16-21-9-22-23-16/h1-2,7,9H,3-6H2,(H,21,22,23)
PDB
MMDB

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.350n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


ACS Med Chem Lett 2: 809-813 (2011)


Article DOI: 10.1021/ml200126j
BindingDB Entry DOI: 10.7270/Q2DJ5GN2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50380320
PNG
(CHEMBL2017653)
Show SMILES Clc1ccc(-c2c(sc(N3CCOCC3)c2C#N)-c2nnc[nH]2)c(Cl)c1 |(13.97,-25.89,;13.2,-24.55,;13.97,-23.21,;13.2,-21.89,;11.67,-21.88,;10.91,-20.55,;11.39,-19.08,;10.14,-18.17,;8.88,-19.08,;7.54,-18.32,;7.53,-16.78,;6.2,-16.02,;4.87,-16.79,;4.88,-18.33,;6.21,-19.1,;9.36,-20.55,;8.46,-21.8,;7.56,-23.05,;12.84,-18.6,;14.09,-19.51,;15.33,-18.61,;14.86,-17.14,;13.32,-17.14,;10.89,-23.21,;9.36,-23.21,;11.66,-24.55,)|
Show InChI InChI=1S/C17H13Cl2N5OS/c18-10-1-2-11(13(19)7-10)14-12(8-20)17(24-3-5-25-6-4-24)26-15(14)16-21-9-22-23-16/h1-2,7,9H,3-6H2,(H,21,22,23)
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PC cid
PC sid
UniChem
Article
PubMed
2.47E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of mTOR


ACS Med Chem Lett 2: 809-813 (2011)


Article DOI: 10.1021/ml200126j
BindingDB Entry DOI: 10.7270/Q2DJ5GN2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50380320
PNG
(CHEMBL2017653)
Show SMILES Clc1ccc(-c2c(sc(N3CCOCC3)c2C#N)-c2nnc[nH]2)c(Cl)c1 |(13.97,-25.89,;13.2,-24.55,;13.97,-23.21,;13.2,-21.89,;11.67,-21.88,;10.91,-20.55,;11.39,-19.08,;10.14,-18.17,;8.88,-19.08,;7.54,-18.32,;7.53,-16.78,;6.2,-16.02,;4.87,-16.79,;4.88,-18.33,;6.21,-19.1,;9.36,-20.55,;8.46,-21.8,;7.56,-23.05,;12.84,-18.6,;14.09,-19.51,;15.33,-18.61,;14.86,-17.14,;13.32,-17.14,;10.89,-23.21,;9.36,-23.21,;11.66,-24.55,)|
Show InChI InChI=1S/C17H13Cl2N5OS/c18-10-1-2-11(13(19)7-10)14-12(8-20)17(24-3-5-25-6-4-24)26-15(14)16-21-9-22-23-16/h1-2,7,9H,3-6H2,(H,21,22,23)
PDB
MMDB

NCI pathway
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KEGG

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 35n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha-mediated AKT phosphorylation at S473 by cell based assay


ACS Med Chem Lett 2: 809-813 (2011)


Article DOI: 10.1021/ml200126j
BindingDB Entry DOI: 10.7270/Q2DJ5GN2
More data for this
Ligand-Target Pair