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BDBM92863 US9505773, Rapamycin::mTOR Inhibitor, Rapamycin

SMILES: CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C/C=C/C=C(C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O

InChI Key: InChIKey=QFJCIRLUMZQUOT-JLKAGQOZSA-N

Data: 1 KI  2 IC50

Find this compound or compounds like it in BindingDB or PDB:
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 92863   
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
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM92863
PNG
(US9505773, Rapamycin | mTOR Inhibitor, Rapamycin)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C/C=C/C=C(C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O |c:14,29,33,t:31|
Show InChI InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12-,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38?,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
UniChem
US Patent
5.40n/an/an/an/an/an/an/an/a



Isomerase Therapeutics Ltd.

US Patent


Assay Description
The assay was conducted at 10 C. in 50 mM Tris buffer at pH8.0, 50 μM DTT, 100 mM NaCl, 0.005% NP40 with 6 nM FKBP12 and 60 μM substrate (...


US Patent US9505773 (2016)


BindingDB Entry DOI: 10.7270/Q2P849TK
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM92863
PNG
(US9505773, Rapamycin | mTOR Inhibitor, Rapamycin)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C/C=C/C=C(C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O |c:14,29,33,t:31|
Show InChI InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12-,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38?,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.60n/an/an/an/an/an/a



Pfizer



Assay Description
The mTOR activity was determined by measuring the amount of [gamma-33 P] phosphae from ATP incorporated in the substrate protein.


Biochemistry 49: 8488-98 (2010)


Article DOI: 10.1021/bi100673c
BindingDB Entry DOI: 10.7270/Q26M35FQ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM92863
PNG
(US9505773, Rapamycin | mTOR Inhibitor, Rapamycin)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C/C=C/C=C(C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O |c:14,29,33,t:31|
Show InChI InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12-,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38?,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/a 13n/an/an/an/an/a25



Pfizer



Assay Description
The LanthaScreen TR-FRET mTOR assay was performed using Costar low-binding 284-well plates at room temperature according to the instructions of the m...


Biochemistry 49: 8488-98 (2010)


Article DOI: 10.1021/bi100673c
BindingDB Entry DOI: 10.7270/Q26M35FQ
More data for this
Ligand-Target Pair