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PubMed code 17350953

Compile data set for download or QSAR
Found 3 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM36609
PNG
(Rapamycin C-7, analog 4 | SIROLIMUS)
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
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

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
KEGG
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 0.100n/an/an/an/an/an/a



Stanford University

Curated by ChEMBL


Assay Description
Inhibition of mTOR kinase expressed in human HEK293 cells by western blot analysis


J Biol Chem 282: 13395-401 (2007)


Article DOI: 10.1074/jbc.M700498200
BindingDB Entry DOI: 10.7270/Q2J1042G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50260264
PNG
(C-16-(S)-3-methylindolerapamycin | CHEMBL503885)
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)c2cccc3c(C)c[nH]c23)CC[C@H]1O
Show InChI InChI=1/C59H84N2O12/c1-34-17-12-11-13-18-35(2)46(45-20-16-19-44-40(7)33-60-52(44)45)31-43-24-22-41(8)59(69,73-43)56(66)57(67)61-26-15-14-21-47(61)58(68)72-50(37(4)29-42-23-25-48(62)51(30-42)70-9)32-49(63)36(3)28-39(6)54(65)55(71-10)53(64)38(5)27-34/h11-13,16-20,28,33-34,36-38,41-43,46-48,50-51,54-55,60,62,65,69H,14-15,21-27,29-32H2,1-10H3/b13-11+,17-12+,35-18+,39-28+/t34-,36-,37-,38-,41-,42+,43+,46+,47+,48-,50+,51-,54-,55+,59-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5n/an/an/an/an/an/a



Stanford University

Curated by ChEMBL


Assay Description
Inhibition of mTOR kinase expressed in human HEK293 cells by western blot analysis


J Biol Chem 282: 13395-401 (2007)


Article DOI: 10.1074/jbc.M700498200
BindingDB Entry DOI: 10.7270/Q2J1042G
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50260265
PNG
(AP-21967 | C-16-(S)-7-methylindolerapamycin | CHEM...)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2C[C@H](O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)[C@@H](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)c2c[nH]c3c(C)cccc23)CC[C@H]1O
Show InChI InChI=1/C59H88N2O12/c1-34-17-12-11-13-18-35(2)45(46-33-60-52-36(3)19-16-20-44(46)52)31-43-24-22-41(8)59(69,73-43)56(66)57(67)61-26-15-14-21-47(61)58(68)72-50(38(5)29-42-23-25-48(62)51(30-42)70-9)32-49(63)37(4)28-40(7)54(65)55(71-10)53(64)39(6)27-34/h11-13,16-20,28,33-34,37-39,41-43,45,47-51,53-55,60,62-65,69H,14-15,21-27,29-32H2,1-10H3/b13-11+,17-12+,35-18+,40-28+/t34-,37-,38-,39-,41-,42+,43+,45+,47+,48-,49+,50+,51-,53+,54-,55+,59-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 10n/an/an/an/an/an/a



Stanford University

Curated by ChEMBL


Assay Description
Inhibition of mTOR kinase expressed in human HEK293 cells by western blot analysis


J Biol Chem 282: 13395-401 (2007)


Article DOI: 10.1074/jbc.M700498200
BindingDB Entry DOI: 10.7270/Q2J1042G
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%