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BDBM50333646 Bis-(2-chloro-ethyl)-carbamic acid 17-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl ester::CHEMBL1575::Emcyt::Estramustine::Ro-22-2296-000::estramustin

SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2O

InChI Key: InChIKey=FRPJXPJMRWBBIH-RBRWEJTLSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50333646   
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
Protein tyrosine phosphatase SHP-2 (SHP-2)


(Homo sapiens (human))
BDBM50333646
PNG
(Bis-(2-chloro-ethyl)-carbamic acid 17-hydroxy-13-m...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1
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Similars

Article
PubMed
n/an/a>3.00E+5n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant SHP2


Bioorg Med Chem Lett 21: 730-3 (2011)

More data for this
Ligand-Target Pair