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BDBM245539 US9428503, 70

SMILES: CO[C@H]1CC[C@H](C1)n1c2c(cnc3cc(F)c(cc23)-c2ccc(OCCCN(C)C)nc2)n(C)c1=O

InChI Key: InChIKey=UAWYNAAMALKRLO-QINVSXPYNA-N

Data: 4 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 4 hits for monomerid = 245539   
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
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM245539
PNG
(US9428503, 70)
Show SMILES CO[C@H]1CC[C@H](C1)n1c2c(cnc3cc(F)c(cc23)-c2ccc(OCCCN(C)C)nc2)n(C)c1=O
Show InChI InChI=1/C27H32FN5O3/c1-31(2)10-5-11-36-25-9-6-17(15-30-25)20-13-21-23(14-22(20)28)29-16-24-26(21)33(27(34)32(24)3)18-7-8-19(12-18)35-4/h6,9,13-16,18-19H,5,7-8,10-12H2,1-4H3/t18-,19+/s2
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.43n/an/an/an/an/a37



AstraZeneca AB

US Patent


Assay Description
Assay a) HT29 cells (ECACC #85061109) were seeded into 384 well assay plates (Costar #3712) at a density of 3500 cells/well in 40 μl EMEM medium c...


US Patent US9428503 (2016)


BindingDB Entry DOI: 10.7270/Q2GH9GVJ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM245539
PNG
(US9428503, 70)
Show SMILES CO[C@H]1CC[C@H](C1)n1c2c(cnc3cc(F)c(cc23)-c2ccc(OCCCN(C)C)nc2)n(C)c1=O
Show InChI InChI=1/C27H32FN5O3/c1-31(2)10-5-11-36-25-9-6-17(15-30-25)20-13-21-23(14-22(20)28)29-16-24-26(21)33(27(34)32(24)3)18-7-8-19(12-18)35-4/h6,9,13-16,18-19H,5,7-8,10-12H2,1-4H3/t18-,19+/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a>3.00E+4n/an/an/an/an/a37



AstraZeneca AB

US Patent


Assay Description
Assay d) MDA-MB-468 cells (human breast adenocarcinoma ##ATCC HTB 132) were seeded at 1500 cells/well in 40 μl of DMEM containing 10% FBS and 1% g...


US Patent US9428503 (2016)


BindingDB Entry DOI: 10.7270/Q2GH9GVJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM245539
PNG
(US9428503, 70)
Show SMILES CO[C@H]1CC[C@H](C1)n1c2c(cnc3cc(F)c(cc23)-c2ccc(OCCCN(C)C)nc2)n(C)c1=O
Show InChI InChI=1/C27H32FN5O3/c1-31(2)10-5-11-36-25-9-6-17(15-30-25)20-13-21-23(14-22(20)28)29-16-24-26(21)33(27(34)32(24)3)18-7-8-19(12-18)35-4/h6,9,13-16,18-19H,5,7-8,10-12H2,1-4H3/t18-,19+/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a>3.00E+4n/an/an/an/an/a37



AstraZeneca AB

US Patent


Assay Description
Assay c) BT474 cells (human breast ductal carcinoma, ATCC HTB-20) were seeded into black 384 well plates (Costar, #3712) at a density of 5600 cells/w...


US Patent US9428503 (2016)


BindingDB Entry DOI: 10.7270/Q2GH9GVJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM245539
PNG
(US9428503, 70)
Show SMILES CO[C@H]1CC[C@H](C1)n1c2c(cnc3cc(F)c(cc23)-c2ccc(OCCCN(C)C)nc2)n(C)c1=O
Show InChI InChI=1/C27H32FN5O3/c1-31(2)10-5-11-36-25-9-6-17(15-30-25)20-13-21-23(14-22(20)28)29-16-24-26(21)33(27(34)32(24)3)18-7-8-19(12-18)35-4/h6,9,13-16,18-19H,5,7-8,10-12H2,1-4H3/t18-,19+/s2
PDB

Reactome pathway

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a>2.49E+4n/an/an/an/an/a37



AstraZeneca AB

US Patent


Assay Description
Assay b) HT29 cells (ECACC #85061109) were seeded into 384 well assay plates (Costar #3712) at a density of 6000 cells/well in 40 μl EMEM medium c...


US Patent US9428503 (2016)


BindingDB Entry DOI: 10.7270/Q2GH9GVJ
More data for this
Ligand-Target Pair