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BDBM50312341 3,3'-((6S,25S,27aS,32aS,38S,41S,43aS)-23-(2-amino-2-oxoethyl)-10-(5-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-6-yl)thioureido)pentanoyl)-41-((R)-1-hydroxyethyl)-38-methyl-5,8,24,27,32,37,40,43-octaoxo-2,3,5,6,7,8,9,10,11,12,13,14,17,18,19,20,21,22,23,24,25,26,27,27a,28,29,30,32,32a,33,34,35,37,38,39,40,41,42,43,43a-tetracontahydro-1H-tripyrrolo[2,1-f:2',1'-i:2'',1''-r][1,4,7,10,13,16,19,22,25]nonaazacycloheptatriacontine-6,25-diyl)dipropanoic acid::CHEMBL1075913

SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(O)=O)NC(=O)CN(CCCC\C=C/CCCCCCN(CC(N)=O)C(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O)C(=O)CCCCNC(=S)Nc1ccc2C(=O)OC3(c2c1)c1ccc(O)cc1Oc1cc(O)ccc31

InChI Key: InChIKey=PLOUFGOBNWEUKH-XYVZAXHUNA-N

Data: 1 Kd

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50312341   
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
Tumor susceptibility gene 101 protein


(Homo sapiens (Human))
BDBM50312341
PNG
(3,3'-((6S,25S,27aS,32aS,38S,41S,43aS)-23-(2-amino-...)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(O)=O)NC(=O)CN(CCCC\C=C/CCCCCCN(CC(N)=O)C(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O)C(=O)CCCCNC(=S)Nc1ccc2C(=O)OC3(c2c1)c1ccc(O)cc1Oc1cc(O)ccc31
Show InChI InChI=1/C74H96N12O20S/c1-43-68(100)86-37-17-20-56(86)71(103)85-36-16-18-54(85)65(97)80-52(28-30-62(93)94)69(101)83(41-59(75)90)34-14-10-8-6-4-3-5-7-9-13-33-82(42-60(91)79-53(29-31-63(95)96)70(102)84-35-15-19-55(84)66(98)81-64(44(2)87)67(99)77-43)61(92)21-11-12-32-76-73(107)78-45-22-25-48-51(38-45)74(106-72(48)104)49-26-23-46(88)39-57(49)105-58-40-47(89)24-27-50(58)74/h3,5,22-27,38-40,43-44,52-56,64,87-89H,4,6-21,28-37,41-42H2,1-2H3,(H2,75,90)(H,77,99)(H,79,91)(H,80,97)(H,81,98)(H,93,94)(H,95,96)(H2,76,78,107)/b5-3-/t43-,44+,52-,53-,54-,55-,56-,64-/s2
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MMDB

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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 3.80E+4n/an/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy


Bioorg Med Chem Lett 20: 318-21 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.105
BindingDB Entry DOI: 10.7270/Q2HH6K6F
More data for this
Ligand-Target Pair