new BindingDB logo
myBDB logout

BDBM50119618 CHEMBL3618242

SMILES: COc1ccc(Nc2nc3ccc(cn3c2-c2nc(C)nc(N)n2)N2CCN(CC2)C(=O)N(C)C)cn1

InChI Key: InChIKey=BGFHNAZIBICPLD-HSGQDRQCSA-N

Data: 1 KI  2 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 3 hits for monomerid = 50119618   
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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50119618
PNG
(CHEMBL3618242)
Show SMILES COc1ccc(Nc2nc3ccc(cn3c2-c2nc(C)nc(N)n2)N2CCN(CC2)C(=O)N(C)C)cn1
Show InChI InChI=1S/C183H305N47O55/c1-26-30-47-106(201-151(256)107(48-34-39-70-184)202-155(260)112(53-44-75-196-181(192)193)207-169(274)125(80-96(13)14)225-179(284)182(24,87-97(15)16)229-175(280)127(82-105-89-194-91-197-105)220-170(275)126(81-104-45-32-31-33-46-104)219-174(279)132(90-231)224-168(273)124(79-95(11)12)218-173(278)130(85-143(249)250)199-103(23)232)163(268)226-146(100(20)28-3)178(283)214-120(61-69-142(247)248)164(269)227-147(101(21)29-4)177(282)213-119(60-68-141(245)246)161(266)205-108(49-35-40-71-185)152(257)208-113(54-62-133(188)233)157(262)212-117(58-66-139(241)242)159(264)204-109(50-36-41-72-186)153(258)210-116(57-65-138(239)240)158(263)203-110(51-37-42-73-187)154(259)211-118(59-67-140(243)244)160(265)209-115(56-64-137(237)238)150(255)198-102(22)149(254)200-114-55-63-136(236)195-74-43-38-52-111(206-171(276)128(83-134(189)234)222-172(277)129(84-135(190)235)221-162(114)267)156(261)215-121(76-92(5)6)165(270)216-122(77-93(7)8)166(271)217-123(78-94(9)10)167(272)223-131(86-144(251)252)176(281)230-183(25,88-98(17)18)180(285)228-145(148(191)253)99(19)27-2/h31-33,45-46,89,91-102,106-132,145-147,231H,26-30,34-44,47-88,90,184-187H2,1-25H3,(H2,188,233)(H2,189,234)(H2,190,235)(H2,191,253)(H,194,197)(H,195,236)(H,198,255)(H,199,232)(H,200,254)(H,201,256)(H,202,260)(H,203,263)(H,204,264)(H,205,266)(H,206,276)(H,207,274)(H,208,257)(H,209,265)(H,210,258)(H,211,259)(H,212,262)(H,213,282)(H,214,283)(H,215,261)(H,216,270)(H,217,271)(H,218,278)(H,219,279)(H,220,275)(H,221,267)(H,222,277)(H,223,272)(H,224,273)(H,225,284)(H,226,268)(H,227,269)(H,228,285)(H,229,280)(H,230,281)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H4,192,193,196)/t99?,100?,101?,102-,106-,107-,108-,109-,110-,111-,112-,113-,114?,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126+,127-,128-,129+,130-,131-,132-,145+,146-,147-,182+,183+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
8.30n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) by alpha screen assay


Bioorg Med Chem Lett 25: 4136-42 (2015)


BindingDB Entry DOI: 10.7270/Q2R49SKC
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50119618
PNG
(CHEMBL3618242)
Show SMILES COc1ccc(Nc2nc3ccc(cn3c2-c2nc(C)nc(N)n2)N2CCN(CC2)C(=O)N(C)C)cn1
Show InChI InChI=1S/C183H305N47O55/c1-26-30-47-106(201-151(256)107(48-34-39-70-184)202-155(260)112(53-44-75-196-181(192)193)207-169(274)125(80-96(13)14)225-179(284)182(24,87-97(15)16)229-175(280)127(82-105-89-194-91-197-105)220-170(275)126(81-104-45-32-31-33-46-104)219-174(279)132(90-231)224-168(273)124(79-95(11)12)218-173(278)130(85-143(249)250)199-103(23)232)163(268)226-146(100(20)28-3)178(283)214-120(61-69-142(247)248)164(269)227-147(101(21)29-4)177(282)213-119(60-68-141(245)246)161(266)205-108(49-35-40-71-185)152(257)208-113(54-62-133(188)233)157(262)212-117(58-66-139(241)242)159(264)204-109(50-36-41-72-186)153(258)210-116(57-65-138(239)240)158(263)203-110(51-37-42-73-187)154(259)211-118(59-67-140(243)244)160(265)209-115(56-64-137(237)238)150(255)198-102(22)149(254)200-114-55-63-136(236)195-74-43-38-52-111(206-171(276)128(83-134(189)234)222-172(277)129(84-135(190)235)221-162(114)267)156(261)215-121(76-92(5)6)165(270)216-122(77-93(7)8)166(271)217-123(78-94(9)10)167(272)223-131(86-144(251)252)176(281)230-183(25,88-98(17)18)180(285)228-145(148(191)253)99(19)27-2/h31-33,45-46,89,91-102,106-132,145-147,231H,26-30,34-44,47-88,90,184-187H2,1-25H3,(H2,188,233)(H2,189,234)(H2,190,235)(H2,191,253)(H,194,197)(H,195,236)(H,198,255)(H,199,232)(H,200,254)(H,201,256)(H,202,260)(H,203,263)(H,204,264)(H,205,266)(H,206,276)(H,207,274)(H,208,257)(H,209,265)(H,210,258)(H,211,259)(H,212,262)(H,213,282)(H,214,283)(H,215,261)(H,216,270)(H,217,271)(H,218,278)(H,219,279)(H,220,275)(H,221,267)(H,222,277)(H,223,272)(H,224,273)(H,225,284)(H,226,268)(H,227,269)(H,228,285)(H,229,280)(H,230,281)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H4,192,193,196)/t99?,100?,101?,102-,106-,107-,108-,109-,110-,111-,112-,113-,114?,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126+,127-,128-,129+,130-,131-,132-,145+,146-,147-,182+,183+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 34n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha in human U87MG cells assessed as reduction in AKT Ser473 phosphorylation incubated for 2 hrs followed by compound wahout by a...


Bioorg Med Chem Lett 25: 4136-42 (2015)


BindingDB Entry DOI: 10.7270/Q2R49SKC
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50119618
PNG
(CHEMBL3618242)
Show SMILES COc1ccc(Nc2nc3ccc(cn3c2-c2nc(C)nc(N)n2)N2CCN(CC2)C(=O)N(C)C)cn1
Show InChI InChI=1S/C183H305N47O55/c1-26-30-47-106(201-151(256)107(48-34-39-70-184)202-155(260)112(53-44-75-196-181(192)193)207-169(274)125(80-96(13)14)225-179(284)182(24,87-97(15)16)229-175(280)127(82-105-89-194-91-197-105)220-170(275)126(81-104-45-32-31-33-46-104)219-174(279)132(90-231)224-168(273)124(79-95(11)12)218-173(278)130(85-143(249)250)199-103(23)232)163(268)226-146(100(20)28-3)178(283)214-120(61-69-142(247)248)164(269)227-147(101(21)29-4)177(282)213-119(60-68-141(245)246)161(266)205-108(49-35-40-71-185)152(257)208-113(54-62-133(188)233)157(262)212-117(58-66-139(241)242)159(264)204-109(50-36-41-72-186)153(258)210-116(57-65-138(239)240)158(263)203-110(51-37-42-73-187)154(259)211-118(59-67-140(243)244)160(265)209-115(56-64-137(237)238)150(255)198-102(22)149(254)200-114-55-63-136(236)195-74-43-38-52-111(206-171(276)128(83-134(189)234)222-172(277)129(84-135(190)235)221-162(114)267)156(261)215-121(76-92(5)6)165(270)216-122(77-93(7)8)166(271)217-123(78-94(9)10)167(272)223-131(86-144(251)252)176(281)230-183(25,88-98(17)18)180(285)228-145(148(191)253)99(19)27-2/h31-33,45-46,89,91-102,106-132,145-147,231H,26-30,34-44,47-88,90,184-187H2,1-25H3,(H2,188,233)(H2,189,234)(H2,190,235)(H2,191,253)(H,194,197)(H,195,236)(H,198,255)(H,199,232)(H,200,254)(H,201,256)(H,202,260)(H,203,263)(H,204,264)(H,205,266)(H,206,276)(H,207,274)(H,208,257)(H,209,265)(H,210,258)(H,211,259)(H,212,262)(H,213,282)(H,214,283)(H,215,261)(H,216,270)(H,217,271)(H,218,278)(H,219,279)(H,220,275)(H,221,267)(H,222,277)(H,223,272)(H,224,273)(H,225,284)(H,226,268)(H,227,269)(H,228,285)(H,229,280)(H,230,281)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H4,192,193,196)/t99?,100?,101?,102-,106-,107-,108-,109-,110-,111-,112-,113-,114?,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126+,127-,128-,129+,130-,131-,132-,145+,146-,147-,182+,183+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 34n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged mTOR (1360 to 2549 residues) (unknown origin) using Ulight 4eBP1 peptide incubated for 90 mins by HTRF assay


Bioorg Med Chem Lett 25: 4136-42 (2015)


BindingDB Entry DOI: 10.7270/Q2R49SKC
More data for this
Ligand-Target Pair