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BDBM109206 2-[(1E,3E)-5-[(2E)-3-(3-{[(5R)-5-carbamoyl-5-[(4- {[13-chloro-10-(2-fluoro-6-methoxyphenyl)-3,5,9- triazatricyclo[9.4.0.0,⁷]pentadeca- 1(11),2(7),3,5,9,12,14-heptaen-4-yl]amino}-2- methoxyphenyl)formamido]pentyl]carbamoyl}propyl)-1- ethyl-3-methyl-5-sulfoindol-2-ylidene]penta-1,3- dien-1-yl]-1-ethyl-3,3-dimethylindol-1-ium-5- sulfonate (Compound I)::Compound I: MLN8237*-D-Lys(PromoFluor 647)-NH2

SMILES: CCN1\C(=C\C=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)c2ccc(Nc3ncc4CN=C(c5cc(Cl)ccc5-c4n3)c3c(F)cccc3OC)cc2OC)C(N)=O)c2cc(ccc12)S(O)(=O)=O

InChI Key: InChIKey=KBWQVCDVBPIONT-QLLCQSQASA-N

Data: 2 Kd

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 109206   
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
Aurora A/TPX2 (1-43)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM109206
PNG
(2-[(1E,3E)-5-[(2E)-3-(3-{[(5R)-5-carbamoyl-5-[(4- ...)
Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)c2ccc(Nc3ncc4CN=C(c5cc(Cl)ccc5-c4n3)c3c(F)cccc3OC)cc2OC)C(N)=O)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1S/C65H69ClFN9O11S2/c1-8-75-51-29-25-42(88(80,81)82)35-47(51)64(3,4)55(75)20-11-10-12-21-56-65(5,48-36-43(89(83,84)85)26-30-52(48)76(56)9-2)31-16-22-57(77)69-32-14-13-18-50(61(68)78)73-62(79)45-28-24-41(34-54(45)87-7)72-63-71-38-39-37-70-60(58-49(67)17-15-19-53(58)86-6)46-33-40(66)23-27-44(46)59(39)74-63/h10-12,15,17,19-21,23-30,33-36,38,50H,8-9,13-14,16,18,22,31-32,37H2,1-7H3,(H6-,68,69,71,72,73,74,77,78,79,80,81,82,83,84,85)/t50-,65?/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 0.527n/an/an/an/an/a



University of Tartu, Ravila 14A, 50411 Tartu (Estonia)



Assay Description
A stock solution was prepared containing complex of Aurora A and Compound I (final total concentrations of 6nM and 5nM, respectively). Separately, se...


Chembiochem 15: 443-50 (2014)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM109206
PNG
(2-[(1E,3E)-5-[(2E)-3-(3-{[(5R)-5-carbamoyl-5-[(4- ...)
Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)c2ccc(Nc3ncc4CN=C(c5cc(Cl)ccc5-c4n3)c3c(F)cccc3OC)cc2OC)C(N)=O)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1S/C65H69ClFN9O11S2/c1-8-75-51-29-25-42(88(80,81)82)35-47(51)64(3,4)55(75)20-11-10-12-21-56-65(5,48-36-43(89(83,84)85)26-30-52(48)76(56)9-2)31-16-22-57(77)69-32-14-13-18-50(61(68)78)73-62(79)45-28-24-41(34-54(45)87-7)72-63-71-38-39-37-70-60(58-49(67)17-15-19-53(58)86-6)46-33-40(66)23-27-44(46)59(39)74-63/h10-12,15,17,19-21,23-30,33-36,38,50H,8-9,13-14,16,18,22,31-32,37H2,1-7H3,(H6-,68,69,71,72,73,74,77,78,79,80,81,82,83,84,85)/t50-,65?/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 0.273n/an/an/an/an/a



University of Tartu, Ravila 14A, 50411 Tartu (Estonia)



Assay Description
A stock solution was prepared containing complex of Aurora A and Compound I (final total concentrations of 6nM and 5nM, respectively). Separately, se...


Chembiochem 15: 443-50 (2014)

More data for this
Ligand-Target Pair