UCSF

ZINC37858693

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.05 6.42 -28.01 1 4 1 46 308.357 1
Hi High (pH 8-9.5) 1.71 5.27 -99.28 7 7 2 113 408.481 4
Mid Mid (pH 6-8) 3.64 8.22 -10.99 0 4 0 43 307.349 2

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.27e-01 g/l DrugBank-experimental
MP 240 - 241 °C Fluorochem
purity 98% Frontier Scientific Services
Purity >98% Fluorochem
Biological Description A highly selective inhibitor of phosphatidylinositol 3-kinase (IC50 values are 0.31, 0.73, 1.06 and 6.60 ?M for PI 3-K?, PI 3-K?, PI 3-K? and PI 3-K? respectively). Inhibits proliferation and induces apoptosis in human colon cancer cells in vitro and in v Tocris
UniProt Database Links CDN1B_CANFA; CDN1B_CRIGR; CDN1B_FELCA; CDN1B_HUMAN; CDN1B_MOUSE; ENPP3_HUMAN; NHE1_DICDI; P3C2A_HUMAN; P3C2A_MOUSE; P3C2A_PONAB; RUFY3_RAT; SMG1_HUMAN; SMG1_MOUSE ChEBI
Primary Category Enzymes Tocris
Secondary Category Kinases Tocris
Tertiary Category PI 3-Kinase Tocris
Target PI3K Selleck Chemicals
Reactome Database Links REACT_147854 ChEBI
Primary Action Selective PI 3-kinase inhibitor Tocris
Solubility Soluble to 25 mM in DMSO and to 5 mM in ethanol Tocris

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3B-7-E Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic Eukaryotes 8100 0.31 Binding ≤ 10μM
MTOR-1-E Serine/threonine-protein Kinase MTOR (cluster #1 Of 3), Eukaryotic Eukaryotes 5000 0.32 Binding ≤ 10μM
P3C2B-1-E Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.35 Binding ≤ 10μM
P85A-2-E PI3-kinase P85-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1400 0.36 Binding ≤ 10μM
PIM1-1-E Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic Eukaryotes 820 0.37 Binding ≤ 10μM
PIM3-1-E Serine/threonine-protein Kinase PIM3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.36 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 500 0.38 Binding ≤ 10μM
PK3CB-1-E PI3-kinase P110-beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 900 0.37 Binding ≤ 10μM
PK3CD-1-E PI3-kinase P110-delta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.38 Binding ≤ 10μM
PK3CG-1-E PI3-kinase P110-gamma Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 7260 0.31 Binding ≤ 10μM
PLK1-1-E Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.35 Binding ≤ 10μM
PLK3-1-E Serine/threonine-protein Kinase PLK3 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.34 Binding ≤ 10μM
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.32 Binding ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 8400 0.31 Functional ≤ 10μM
Z80156-12-O HL-60 (Promyeloblast Leukemia Cells) (cluster #12 Of 12), Other Other 9940 0.30 Functional ≤ 10μM
Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 10000 0.30 Functional ≤ 10μM
Z80548-3-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 5), Other Other 1650 0.35 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 8400 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PK3CA_MOUSE P42337 PI3-kinase P110-alpha Subunit, Mouse 500 0.38 Binding ≤ 1μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 200 0.41 Binding ≤ 1μM
PK3CA_BOVIN P32871 PI3-kinase P110-alpha Subunit, Bovin 630 0.38 Binding ≤ 1μM
PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 306 0.40 Binding ≤ 1μM
PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 500 0.38 Binding ≤ 1μM
PIM1_HUMAN P11309 Serine/threonine-protein Kinase PIM1, Human 820 0.37 Binding ≤ 1μM
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 1200 0.36 Binding ≤ 10μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 2500 0.34 Binding ≤ 10μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 8100 0.31 Binding ≤ 10μM
P3C2B_HUMAN O00750 Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide, Human 2100 0.35 Binding ≤ 10μM
PK3CA_MOUSE P42337 PI3-kinase P110-alpha Subunit, Mouse 500 0.38 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 1400 0.36 Binding ≤ 10μM
PK3CA_BOVIN P32871 PI3-kinase P110-alpha Subunit, Bovin 10000 0.30 Binding ≤ 10μM
PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 1400 0.36 Binding ≤ 10μM
PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 1330 0.36 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 1200 0.36 Binding ≤ 10μM
P85A_HUMAN P27986 PI3-kinase P85-alpha Subunit, Human 1400 0.36 Binding ≤ 10μM
PIM1_HUMAN P11309 Serine/threonine-protein Kinase PIM1, Human 4000 0.33 Binding ≤ 10μM
PIM3_HUMAN Q86V86 Serine/threonine-protein Kinase PIM3, Human 1400 0.36 Binding ≤ 10μM
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 2000 0.35 Binding ≤ 10μM
PLK3_HUMAN Q9H4B4 Serine/threonine-protein Kinase PLK3, Human 3000 0.34 Binding ≤ 10μM
Z103203 Z103203 A375 8400 0.31 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 8400 0.31 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 9940 0.30 Functional ≤ 10μM
Z80418 Z80418 RAW264.7 (Monocytic-macrophage Leukemia Cells) 10000 0.30 Functional ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 1010 0.36 Functional ≤ 10μM

Reactome Annotations

Reactome ID Description Species
REACT_215895 Constitutive PI3K/AKT Signaling in Cancer Bos taurus
REACT_224799 Constitutive PI3K/AKT Signaling in Cancer Sus scrofa
REACT_197684 Constitutive PI3K/AKT Signaling in Cancer Caenorhabditis elegans
REACT_212802 Constitutive PI3K/AKT Signaling in Cancer Xenopus tropicalis
REACT_198076 Constitutive PI3K/AKT Signaling in Cancer Gallus gallus
REACT_226965 Constitutive PI3K/AKT Signaling in Cancer Canis familiaris
REACT_196588 Constitutive PI3K/AKT Signaling in Cancer Mus musculus
REACT_178265 Constitutive PI3K/AKT Signaling in Cancer Taeniopygia guttata
REACT_198729 Constitutive PI3K/AKT Signaling in Cancer Rattus norvegicus
REACT_184384 Constitutive PI3K/AKT Signaling in Cancer Drosophila melanogaster
REACT_204298 Constitutive PI3K/AKT Signaling in Cancer Danio rerio
REACT_147727 Constitutive PI3K/AKT Signaling in Cancer Homo sapiens

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.