Reaction Details Report a problem with these data
Target
Serine/threonine-protein kinase mTOR
Ligand
BDBM50306631
Substrate
n/a
Meas. Tech.
ChEMBL_611243 (CHEMBL1068272)
IC50
0.33±n/a nM
Citation
 Curran, KJ; Verheijen, JC; Kaplan, J; Richard, DJ; Toral-Barza, L; Hollander, I; Lucas, J; Ayral-Kaloustian, S; Yu, K; Zask, A Pyrazolopyrimidines as highly potent and selective, ATP-competitive inhibitors of the mammalian target of rapamycin (mTOR): optimization of the 1-substituent. Bioorg Med Chem Lett 20:1440-4 (2010) [PubMed]  Article 
Target
Name:
Serine/threonine-protein kinase mTOR
Synonyms:
FK506-binding protein 12-rapamycin complex-associated protein 1 | FKBP12-rapamycin complex-associated protein | FRAP | FRAP 1 (mTOR) | FRAP1 | FRAP2 | MTOR | MTOR_HUMAN | Mammalian Target of Rapamycin (mTOR) | P42345 | RAFT1 | RAPT1 | Rapamycin and FKBP12 target 1 | Rapamycin target protein | Serine/threonine-protein kinase (mTOR) | mTORC2
Type:
Rapamycin target protein
Mol. Mass.:
288917.12
Organism:
Homo sapiens (Human)
Description:
P42345
Residue:
2549
Sequence:
MLGTGPAAATTAATTSSNVSVLQQFASGLKSRNEETRAKAAKELQHYVTMELREMSQEESTRFYDQLNHHIFELVSSSDANERKGGILAIASLIGVEGGNATRIGRFANYLRNLLPSNDPVVMEMASKAIGRLAMAGDTFTAEYVEFEVKRALEWLGADRNEGRRHAAVLVLRELAISVPTFFFQQVQPFFDNIFVAVWDPKQAIREGAVAALRACLILTTQREPKEMQKPQWYRHTFEEAEKGFDETLAKEKGMNRDDRIHGALLILNELVRISSMEGERLREEMEEITQQQLVHDKYCKDLMGFGTKPRHITPFTSFQAVQPQQSNALVGLLGYSSHQGLMGFGTSPSPAKSTLVESRCCRDLMEEKFDQVCQWVLKCRNSKNSLIQMTILNLLPRLAAFRPSAFTDTQYLQDTMNHVLSCVKKEKERTAAFQALGLLSVAVRSEFKVYLPRVLDIIRAALPPKDFAHKRQKAMQVDATVFTCISMLARAMGPGIQQDIKELLEPMLAVGLSPALTAVLYDLSRQIPQLKKDIQDGLLKMLSLVLMHKPLRHPGMPKGLAHQLASPGLTTLPEASDVGSITLALRTLGSFEFEGHSLTQFVRHCADHFLNSEHKEIRMEAARTCSRLLTPSIHLISGHAHVVSQTAVQVVADVLSKLLVVGITDPDPDIRYCVLASLDERFDAHLAQAENLQALFVALNDQVFEIRELAICTVGRLSSMNPAFVMPFLRKMLIQILTELEHSGIGRIKEQSARMLGHLVSNAPRLIRPYMEPILKALILKLKDPDPDPNPGVINNVLATIGELAQVSGLEMRKWVDELFIIIMDMLQDSSLLAKRQVALWTLGQLVASTGYVVEPYRKYPTLLEVLLNFLKTEQNQGTRREAIRVLGLLGALDPYKHKVNIGMIDQSRDASAVSLSESKSSQDSSDYSTSEMLVNMGNLPLDEFYPAVSMVALMRIFRDQSLSHHHTMVVQAITFIFKSLGLKCVQFLPQVMPTFLNVIRVCDGAIREFLFQQLGMLVSFVKSHIRPYMDEIVTLMREFWVMNTSIQSTIILLIEQIVVALGGEFKLYLPQLIPHMLRVFMHDNSPGRIVSIKLLAAIQLFGANLDDYLHLLLPPIVKLFDAPEAPLPSRKAALETVDRLTESLDFTDYASRIIHPIVRTLDQSPELRSTAMDTLSSLVFQLGKKYQIFIPMVNKVLVRHRINHQRYDVLICRIVKGYTLADEEEDPLIYQHRMLRSGQGDALASGPVETGPMKKLHVSTINLQKAWGAARRVSKDDWLEWLRRLSLELLKDSSSPSLRSCWALAQAYNPMARDLFNAAFVSCWSELNEDQQDELIRSIELALTSQDIAEVTQTLLNLAEFMEHSDKGPLPLRDDNGIVLLGERAAKCRAYAKALHYKELEFQKGPTPAILESLISINNKLQQPEAAAGVLEYAMKHFGELEIQATWYEKLHEWEDALVAYDKKMDTNKDDPELMLGRMRCLEALGEWGQLHQQCCEKWTLVNDETQAKMARMAAAAAWGLGQWDSMEEYTCMIPRDTHDGAFYRAVLALHQDLFSLAQQCIDKARDLLDAELTAMAGESYSRAYGAMVSCHMLSELEEVIQYKLVPERREIIRQIWWERLQGCQRIVEDWQKILMVRSLVVSPHEDMRTWLKYASLCGKSGRLALAHKTLVLLLGVDPSRQLDHPLPTVHPQVTYAYMKNMWKSARKIDAFQHMQHFVQTMQQQAQHAIATEDQQHKQELHKLMARCFLKLGEWQLNLQGINESTIPKVLQYYSAATEHDRSWYKAWHAWAVMNFEAVLHYKHQNQARDEKKKLRHASGANITNATTAATTAATATTTASTEGSNSESEAESTENSPTPSPLQKKVTEDLSKTLLMYTVPAVQGFFRSISLSRGNNLQDTLRVLTLWFDYGHWPDVNEALVEGVKAIQIDTWLQVIPQLIARIDTPRPLVGRLIHQLLTDIGRYHPQALIYPLTVASKSTTTARHNAANKILKNMCEHSNTLVQQAMMVSEELIRVAILWHEMWHEGLEEASRLYFGERNVKGMFEVLEPLHAMMERGPQTLKETSFNQAYGRDLMEAQEWCRKYMKSGNVKDLTQAWDLYYHVFRRISKQLPQLTSLELQYVSPKLLMCRDLELAVPGTYDPNQPIIRIQSIAPSLQVITSKQRPRKLTLMGSNGHEFVFLLKGHEDLRQDERVMQLFGLVNTLLANDPTSLRKNLSIQRYAVIPLSTNSGLIGWVPHCDTLHALIRDYREKKKILLNIEHRIMLRMAPDYDHLTLMQKVEVFEHAVNNTAGDDLAKLLWLKSPSSEVWFDRRTNYTRSLAVMSMVGYILGLGDRHPSNLMLDRLSGKILHIDFGDCFEVAMTREKFPEKIPFRLTRMLTNAMEVTGLDGNYRITCHTVMEVLREHKDSVMAVLEAFVYDPLLNWRLMDTNTKGNKRSRTRTDSYSAGQSVEILDGVELGEPAHKKTGTTVPESIHSFIGDGLVKPEALNKKAIQIINRVRDKLTGRDFSHDDTLDVPTQVELLIKQATSHENLCQCYIGWCPFW
  
Inhibitor
Name:
BDBM50306631
Synonyms:
CHEMBL601445 | cis-1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-methoxycyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-methylurea
Type:
Small organic molecule
Emp. Form.:
C26H33N7O3
Mol. Mass.:
491.5853
SMILES:
CNC(=O)Nc1ccc(cc1)-c1nc(N2CC3CCC(C2)O3)c2cnn([C@@H]3CC[C@@H](CC3)OC)c2n1 |r,wU:26.28,29.35,(3.04,-14.26,;4.37,-15.02,;5.7,-14.25,;5.7,-12.71,;7.04,-15.01,;8.37,-14.24,;8.36,-12.7,;9.69,-11.93,;11.03,-12.7,;11.03,-14.23,;9.71,-15.01,;12.35,-11.93,;12.35,-10.38,;13.69,-9.61,;13.69,-8.05,;12.35,-7.28,;12.35,-5.73,;12.94,-4.34,;14.45,-4.34,;15.04,-5.73,;15.04,-7.28,;13.69,-4.96,;15.04,-10.38,;16.5,-9.89,;17.42,-11.14,;16.51,-12.39,;16.99,-13.85,;16.19,-15.17,;16.93,-16.51,;18.47,-16.55,;19.27,-15.23,;18.53,-13.88,;19.21,-17.9,;18.41,-19.22,;15.04,-11.92,;13.69,-12.7,)|
Structure:
Search PDB for entries with ligand similarity: