Reaction Details
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Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Ligand
BDBM50426176
Substrate
n/a
Meas. Tech.
ChEMBL_935835 (CHEMBL2317621)
IC50
3020±n/a nM
Citation
Nacht, M; Qiao, L; Sheets, MP; St Martin, T; Labenski, M; Mazdiyasni, H; Karp, R; Zhu, Z; Chaturvedi, P; Bhavsar, D; Niu, D; Westlin, W; Petter, RC; Medikonda, AP; Singh, J Discovery of a potent and isoform-selective targeted covalent inhibitor of the lipid kinase PI3Ka. J Med Chem 56:712-21 (2013) [PubMed] Article More Info.:
Target
Name:
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Synonyms:
PI3-kinase p110 subunit delta | PI3-kinase p110-delta subunit | PI3-kinase subunit p110-delta | PI3K | PIK3CD | PK3CD_HUMAN | Phosphatidylinositol 4,5-biphosphate 3-kinase catalytic subunit delta (PIK3CD) | Phosphatidylinositol 4,5-bisphosphate 3-kinase 110 kDa catalytic subunit delta | Phosphatidylinositol 4,5-bisphosphate 3-kinase 110 kDa catalytic subunit delta (PI3K delta) | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic (PI3K) | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta (PI3Kdelta) | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform ( PI3K-delta) | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (PI3K delta) | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (PI3K) | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (PI3K-delta) | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (PI3Kd) | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (PI3Kdelta)
Type:
Enzyme Subunit
Mol. Mass.:
119489.41
Organism:
Homo sapiens (Human)
Description:
O00329
Residue:
1044
Sequence:
MPPGVDCPMEFWTKEENQSVVVDFLLPTGVYLNFPVSRNANLSTIKQLLWHRAQYEPLFHMLSGPEAYVFTCINQTAEQQELEDEQRRLCDVQPFLPVLRLVAREGDRVKKLINSQISLLIGKGLHEFDSLCDPEVNDFRAKMCQFCEEAAARRQQLGWEAWLQYSFPLQLEPSAQTWGPGTLRLPNRALLVNVKFEGSEESFTFQVSTKDVPLALMACALRKKATVFRQPLVEQPEDYTLQVNGRHEYLYGSYPLCQFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNPAPQVQKPRAKPPPIPAKKPSSVSLWSLEQPFRIELIQGSKVNADERMKLVVQAGLFHGNEMLCKTVSSSEVSVCSEPVWKQRLEFDINICDLPRMARLCFALYAVIEKAKKARSTKKKSKKADCPIAWANLMLFDYKDQLKTGERCLYMWPSVPDEKGELLNPTGTVRSNPNTDSAAALLICLPEVAPHPVYYPALEKILELGRHSECVHVTEEEQLQLREILERRGSGELYEHEKDLVWKLRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCHVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLDRALANRKIGHFLFWHLRSEMHVPSVALRFGLILEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKLSSQKTPKPQTKELMHLCMRQEAYLEALSHLQSPLDPSTLLAEVCVEQCTFMDSKMKPLWIMYSNEEAGSGGSVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLRSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFKTKFGINRERVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESWKTKVNWLAHNVSKDNRQ
Inhibitor
Name:
BDBM50426176
Synonyms:
CHEMBL2316958
Type:
Small organic molecule
Emp. Form.:
C30H35N7O3S
Mol. Mass.:
573.709
SMILES:
CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1 |(2.18,-16.72,;2.94,-15.38,;2.16,-14.06,;4.48,-15.37,;5.24,-14.03,;4.46,-12.71,;6.78,-14.02,;7.54,-12.68,;9.08,-12.67,;9.86,-14,;9.84,-11.33,;11.38,-11.32,;12.14,-9.98,;11.37,-8.66,;12.13,-7.32,;13.67,-7.31,;14.58,-8.56,;16.04,-8.08,;17.38,-8.84,;18.71,-8.06,;18.69,-6.52,;17.36,-5.76,;17.35,-4.23,;18.68,-3.45,;18.67,-1.92,;17.33,-1.15,;16,-1.93,;16.01,-3.47,;16.04,-6.54,;14.57,-6.07,;20.04,-8.82,;20.05,-10.36,;21.39,-11.12,;22.72,-10.34,;22.7,-8.79,;23.82,-7.76,;23.19,-6.37,;21.67,-6.54,;21.36,-8.04,;9.83,-8.66,;9.07,-10,)|
Structure:
