Ki Summary

Reaction Details

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Target

Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform

Ligand

BDBM50602537

Substrate

n/a

Meas. Tech.

ChEMBL_2241060 (CHEMBL5155270)

IC50

1060±n/a nM

Citation

Mata, G; Miles, DH; Drew, SL; Fournier, J; Lawson, KV; Mailyan, AK; Sharif, EU; Yan, X; Beatty, JW; Banuelos, J; Chen, J; Ginn, E; Chen, A; Gerrick, KY; Pham, AT; Wong, K; Soni, D; Dhanota, P; Shaqfeh, SG; Meleza, C; Narasappa, N; Singh, H; Zhao, X; Jin, L; Schindler, U; Walters, MJ; Young, SW; Walker, NP; Leleti, MR; Powers, JP; Jeffrey, JL Design, Synthesis, and Structure-Activity Relationship Optimization of Pyrazolopyrimidine Amide Inhibitors of Phosphoinositide 3-Kinase ? (PI3K?). J Med Chem 65:1418-1444 (2022) [PubMed] Article

More Info.:

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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:

BDBM50602537

Synonyms:

CHEMBL5172719

Type:

Small organic molecule

Emp. Form.:

C28H32F3N7O5S

Mol. Mass.:

635.658

SMILES:

C[C@@H](C1CC1)N1Cc2cc(cc(NS(C)(=O)=O)c2C1=O)-c1ccn2nc(N)c(C(=O)N[C@H]3CC[C@@](O)(CC3)C(F)(F)F)c2n1 |r,wU:31.33,1.1,34.37,(8.04,3.55,;7.27,2.22,;8.04,.89,;8.04,-.66,;9.37,.11,;5.73,2.22,;4.83,3.47,;3.36,2.99,;2.03,3.76,;.7,2.99,;.7,1.44,;2.03,.68,;2.03,-.86,;.7,-1.63,;.7,-3.17,;-.63,-.86,;.7,-.09,;3.36,1.45,;4.83,.97,;5.22,-.51,;-.64,3.76,;-.64,5.29,;-1.96,6.06,;-3.29,5.29,;-4.75,5.77,;-5.66,4.52,;-7.2,4.52,;-4.75,3.28,;-5.52,1.94,;-7.06,1.94,;-4.75,.61,;-5.52,-.72,;-4.75,-2.06,;-5.52,-3.39,;-7.06,-3.39,;-8.6,-3.39,;-7.83,-2.06,;-7.06,-.72,;-7.83,-4.73,;-7.06,-6.06,;-9.37,-4.73,;-8.6,-6.06,;-3.29,3.75,;-1.96,2.99,)|

Structure: