BDBM50333645 CHEMBL1756::Estramustine phosphate

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

InChI Key InChIKey=ADFOJJHRTBFFOF-RBRWEJTLSA-N

Data  6 IC50  1 Kd

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   Substructure
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50333645   

TargetTyrosine-protein phosphatase non-receptor type 11(Homo sapiens (Human))
H. Lee Moffitt Cancer Center and Research Institute

Curated by ChEMBL
LigandPNGBDBM50333645(CHEMBL1756 | Estramustine phosphate)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2OP(O)(O)=O
Show InChI InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23+/m1/s1
Affinity DataIC50: 1.71E+4nMAssay Description:Inhibition of recombinant SHP2More data for this Ligand-Target Pair
TargetTyrosine-protein phosphatase non-receptor type 6(Homo sapiens (Human))
H. Lee Moffitt Cancer Center and Research Institute

Curated by ChEMBL
LigandPNGBDBM50333645(CHEMBL1756 | Estramustine phosphate)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2OP(O)(O)=O
Show InChI InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23+/m1/s1
Affinity DataIC50: 4.04E+4nMAssay Description:Inhibition of recombinant SHP1More data for this Ligand-Target Pair
TargetTyrosine-protein phosphatase non-receptor type 1(Homo sapiens (Human))
H. Lee Moffitt Cancer Center and Research Institute

Curated by ChEMBL
LigandPNGBDBM50333645(CHEMBL1756 | Estramustine phosphate)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2OP(O)(O)=O
Show InChI InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23+/m1/s1
Affinity DataIC50: 6.24E+4nMAssay Description:Inhibition of recombinant PTP1BMore data for this Ligand-Target Pair
TargetPhosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2(Homo sapiens (Human))
University of East Anglia

Curated by ChEMBL
LigandPNGBDBM50333645(CHEMBL1756 | Estramustine phosphate)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2OP(O)(O)=O
Show InChI InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23+/m1/s1
Affinity DataIC50: 4.17E+4nMAssay Description:Inhibition of human SHIP2 catalytic domain (419 to 832 residues) phosphatase activity assessed as inhibition of Ins(1,3,4,5)P4 production using Ins(1...More data for this Ligand-Target Pair
TargetTyrosine-protein phosphatase non-receptor type 11(Homo sapiens (Human))
H. Lee Moffitt Cancer Center and Research Institute

Curated by ChEMBL
LigandPNGBDBM50333645(CHEMBL1756 | Estramustine phosphate)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2OP(O)(O)=O
Show InChI InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23+/m1/s1
Affinity DataKd:  8.40E+3nMAssay Description:Binding affinity to recombinant SHP2 by surface plasmon responseMore data for this Ligand-Target Pair
TargetPhosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2(Homo sapiens (Human))
University of East Anglia

Curated by ChEMBL
LigandPNGBDBM50333645(CHEMBL1756 | Estramustine phosphate)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2OP(O)(O)=O
Show InChI InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23+/m1/s1
Affinity DataIC50: 3.55E+4nMAssay Description:Inhibition of 2-FAM-InsP5 binding to human SHIP2 catalytic domain (419 to 832 residues) assessed as change in polarization by fluorescence polarizati...More data for this Ligand-Target Pair
TargetTyrosine-protein phosphatase non-receptor type 7(Homo sapiens (Human))
H. Lee Moffitt Cancer Center and Research Institute

Curated by ChEMBL
LigandPNGBDBM50333645(CHEMBL1756 | Estramustine phosphate)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2OP(O)(O)=O
Show InChI InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23+/m1/s1
Affinity DataIC50: 1.53E+5nMAssay Description:Inhibition of recombinant HePTPMore data for this Ligand-Target Pair