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BDBM50072961 CHEMBL3410672

SMILES: C[C@H]1COCCN1c1cc(nc(n1)-c1ccc(NC(=S)NCCO)cc1)C1(CC1)S(=O)(=O)C1CC1

InChI Key: InChIKey=JWGVUDPAMQEIJU-XISACWJONA-N

Data: 5 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 5 hits for monomerid = 50072961   
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
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50072961
PNG
(CHEMBL3410672)
Show SMILES C[C@H]1COCCN1c1cc(nc(n1)-c1ccc(NC(=S)NCCO)cc1)C1(CC1)S(=O)(=O)C1CC1
Show InChI InChI=1/C24H31N5O4S2/c1-16-15-33-13-11-29(16)21-14-20(24(8-9-24)35(31,32)19-6-7-19)27-22(28-21)17-2-4-18(5-3-17)26-23(34)25-10-12-30/h2-5,14,16,19,30H,6-13,15H2,1H3,(H2,25,26,34)/t16-/s2
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant truncated FLAG-tagged mTOR (1362 to 2549 aa) (unknown origin) expressed in HEK293 cells using biotinylated p70 peptide as s...


J Med Chem 58: 2326-49 (2015)


Article DOI: 10.1021/jm501778s
BindingDB Entry DOI: 10.7270/Q2DF6SW8
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50072961
PNG
(CHEMBL3410672)
Show SMILES C[C@H]1COCCN1c1cc(nc(n1)-c1ccc(NC(=S)NCCO)cc1)C1(CC1)S(=O)(=O)C1CC1
Show InChI InChI=1/C24H31N5O4S2/c1-16-15-33-13-11-29(16)21-14-20(24(8-9-24)35(31,32)19-6-7-19)27-22(28-21)17-2-4-18(5-3-17)26-23(34)25-10-12-30/h2-5,14,16,19,30H,6-13,15H2,1H3,(H2,25,26,34)/t16-/s2
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PC cid
PC sid
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n/an/a 912n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kalpha (unknown origin) using biotinylated PIP2 as substrate


J Med Chem 58: 2326-49 (2015)


Article DOI: 10.1021/jm501778s
BindingDB Entry DOI: 10.7270/Q2DF6SW8
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50072961
PNG
(CHEMBL3410672)
Show SMILES C[C@H]1COCCN1c1cc(nc(n1)-c1ccc(NC(=S)NCCO)cc1)C1(CC1)S(=O)(=O)C1CC1
Show InChI InChI=1/C24H31N5O4S2/c1-16-15-33-13-11-29(16)21-14-20(24(8-9-24)35(31,32)19-6-7-19)27-22(28-21)17-2-4-18(5-3-17)26-23(34)25-10-12-30/h2-5,14,16,19,30H,6-13,15H2,1H3,(H2,25,26,34)/t16-/s2
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UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.31E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kgamma (unknown origin) using biotinylated PIP2 as substrate


J Med Chem 58: 2326-49 (2015)


Article DOI: 10.1021/jm501778s
BindingDB Entry DOI: 10.7270/Q2DF6SW8
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50072961
PNG
(CHEMBL3410672)
Show SMILES C[C@H]1COCCN1c1cc(nc(n1)-c1ccc(NC(=S)NCCO)cc1)C1(CC1)S(=O)(=O)C1CC1
Show InChI InChI=1/C24H31N5O4S2/c1-16-15-33-13-11-29(16)21-14-20(24(8-9-24)35(31,32)19-6-7-19)27-22(28-21)17-2-4-18(5-3-17)26-23(34)25-10-12-30/h2-5,14,16,19,30H,6-13,15H2,1H3,(H2,25,26,34)/t16-/s2
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PC sid
UniChem
Article
PubMed
n/an/a 9.33E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kdelta (unknown origin) using biotinylated PIP2 as substrate


J Med Chem 58: 2326-49 (2015)


Article DOI: 10.1021/jm501778s
BindingDB Entry DOI: 10.7270/Q2DF6SW8
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50072961
PNG
(CHEMBL3410672)
Show SMILES C[C@H]1COCCN1c1cc(nc(n1)-c1ccc(NC(=S)NCCO)cc1)C1(CC1)S(=O)(=O)C1CC1
Show InChI InChI=1/C24H31N5O4S2/c1-16-15-33-13-11-29(16)21-14-20(24(8-9-24)35(31,32)19-6-7-19)27-22(28-21)17-2-4-18(5-3-17)26-23(34)25-10-12-30/h2-5,14,16,19,30H,6-13,15H2,1H3,(H2,25,26,34)/t16-/s2
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PC cid
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Article
PubMed
n/an/a 5.50E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kbeta (unknown origin) using biotinylated PIP2 as substrate


J Med Chem 58: 2326-49 (2015)


Article DOI: 10.1021/jm501778s
BindingDB Entry DOI: 10.7270/Q2DF6SW8
More data for this
Ligand-Target Pair