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Compile Data Set for Download or QSAR

Found 431 hits with Last Name = 'miao' and Initial = 'z'   
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
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50300121
PNG
((2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-N-((...)
Show SMILES CC(C)(C)C[C@H]1N[C@H]([C@H](c2cccc(Cl)c2)[C@@]11C(=O)Nc2cc(Cl)c(F)cc12)C(=O)NCC[C@H](O)CO |r|
Show InChI InChI=1S/C27H32Cl2FN3O4/c1-26(2,3)12-21-27(17-10-19(30)18(29)11-20(17)32-25(27)37)22(14-5-4-6-15(28)9-14)23(33-21)24(36)31-8-7-16(35)13-34/h4-6,9-11,16,21-23,33-35H,7-8,12-13H2,1-3H3,(H,31,36)(H,32,37)/t16-,21+,22-,23+,27-/m0/s1
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5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to MDM2


Eur J Med Chem 56: 10-16 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.003
BindingDB Entry DOI: 10.7270/Q2K938SR
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50420273
PNG
(CHEMBL2089208)
Show SMILES COC(=O)C(N1C(c2ccc(Cl)cc2)C(=S)Nc2ccc(F)cc2C1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H17Cl2FN2O3S/c1-32-24(31)21(14-4-8-16(26)9-5-14)29-20(13-2-6-15(25)7-3-13)22(33)28-19-11-10-17(27)12-18(19)23(29)30/h2-12,20-21H,1H3,(H,28,33)
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89n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay


Eur J Med Chem 56: 10-16 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.003
BindingDB Entry DOI: 10.7270/Q2K938SR
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50018554
PNG
(CHEMBL3290682)
Show SMILES C[C@@H](NC1=C(C(N(Cc2cccnc2)C1=O)c1ccc(Br)cc1)C(=O)c1ccccc1)c1ccccc1 |r,t:3|
Show InChI InChI=1S/C31H26BrN3O2/c1-21(23-10-4-2-5-11-23)34-28-27(30(36)25-12-6-3-7-13-25)29(24-14-16-26(32)17-15-24)35(31(28)37)20-22-9-8-18-33-19-22/h2-19,21,29,34H,20H2,1H3/t21-,29?/m1/s1
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90n/an/an/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay


Bioorg Med Chem Lett 24: 2648-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.063
BindingDB Entry DOI: 10.7270/Q2QV3P22
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50229787
PNG
((4S,5R)-Nutlin-3 | (rac)-(4,5-bis(4-chlorophenyl)-...)
Show SMILES COc1ccc(C2=N[C@H]([C@H](N2C(=O)N2CCNC(=O)C2)c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(OC(C)C)c1 |t:6|
Show InChI InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
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90n/an/an/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay


Bioorg Med Chem Lett 24: 2648-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.063
BindingDB Entry DOI: 10.7270/Q2QV3P22
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50018543
PNG
(CHEMBL3290677)
Show SMILES CC(C)Oc1cc(ccc1CN1C(C(C(=O)c2ccccc2)=C(N[C@H](C)c2ccccc2)C1=O)c1ccc(Br)cc1)C(F)(F)F |r,t:23|
Show InChI InChI=1S/C36H32BrF3N2O3/c1-22(2)45-30-20-28(36(38,39)40)17-14-27(30)21-42-33(25-15-18-29(37)19-16-25)31(34(43)26-12-8-5-9-13-26)32(35(42)44)41-23(3)24-10-6-4-7-11-24/h4-20,22-23,33,41H,21H2,1-3H3/t23-,33?/m1/s1
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90n/an/an/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay


Bioorg Med Chem Lett 24: 2648-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.063
BindingDB Entry DOI: 10.7270/Q2QV3P22
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50420268
PNG
(CHEMBL2089203)
Show SMILES COC(=O)C(N1C(c2ccc(Cl)cc2)C(=S)Nc2cc(ccc2C1=O)C(F)(F)F)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H17Cl2F3N2O3S/c1-35-24(34)21(14-4-9-17(27)10-5-14)32-20(13-2-7-16(26)8-3-13)22(36)31-19-12-15(25(28,29)30)6-11-18(19)23(32)33/h2-12,20-21H,1H3,(H,31,36)
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91n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay


Eur J Med Chem 56: 10-16 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.003
BindingDB Entry DOI: 10.7270/Q2K938SR
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50229787
PNG
((4S,5R)-Nutlin-3 | (rac)-(4,5-bis(4-chlorophenyl)-...)
Show SMILES COc1ccc(C2=N[C@H]([C@H](N2C(=O)N2CCNC(=O)C2)c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(OC(C)C)c1 |t:6|
Show InChI InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
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121n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay


Eur J Med Chem 56: 10-16 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.003
BindingDB Entry DOI: 10.7270/Q2K938SR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50018555
PNG
(CHEMBL3290683)
Show SMILES C[C@@H](NC1=C(C(N(CCCn2ccnc2)C1=O)c1ccc(Br)cc1)C(=O)c1ccccc1)c1ccccc1 |r,t:3|
Show InChI InChI=1S/C31H29BrN4O2/c1-22(23-9-4-2-5-10-23)34-28-27(30(37)25-11-6-3-7-12-25)29(24-13-15-26(32)16-14-24)36(31(28)38)19-8-18-35-20-17-33-21-35/h2-7,9-17,20-22,29,34H,8,18-19H2,1H3/t22-,29?/m1/s1
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150n/an/an/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay


Bioorg Med Chem Lett 24: 2648-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.063
BindingDB Entry DOI: 10.7270/Q2QV3P22
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50018541
PNG
(CHEMBL2180122)
Show SMILES CC(C)OC1=C(C(N(CCCn2ccnc2)C1=O)c1ccc(Br)cc1)C(=O)c1ccccc1 |t:4|
Show InChI InChI=1S/C26H26BrN3O3/c1-18(2)33-25-22(24(31)20-7-4-3-5-8-20)23(19-9-11-21(27)12-10-19)30(26(25)32)15-6-14-29-16-13-28-17-29/h3-5,7-13,16-18,23H,6,14-15H2,1-2H3
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260n/an/an/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay


Bioorg Med Chem Lett 24: 2648-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.063
BindingDB Entry DOI: 10.7270/Q2QV3P22
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50420266
PNG
(CHEMBL2089201)
Show SMILES COC(=O)C(N1C(c2ccc(Cl)cc2)C(=S)Nc2ccc(Cl)cc2C1=O)c1ccc(F)cc1
Show InChI InChI=1S/C24H17Cl2FN2O3S/c1-32-24(31)21(14-4-9-17(27)10-5-14)29-20(13-2-6-15(25)7-3-13)22(33)28-19-11-8-16(26)12-18(19)23(29)30/h2-12,20-21H,1H3,(H,28,33)
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315n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay


Eur J Med Chem 56: 10-16 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.003
BindingDB Entry DOI: 10.7270/Q2K938SR
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50018540
PNG
(CHEMBL3290675)
Show SMILES CC(C)OC1=C(C(N(Cc2cccnc2)C1=O)c1ccc(Br)cc1)C(=O)c1ccccc1 |t:4|
Show InChI InChI=1S/C26H23BrN2O3/c1-17(2)32-25-22(24(30)20-8-4-3-5-9-20)23(19-10-12-21(27)13-11-19)29(26(25)31)16-18-7-6-14-28-15-18/h3-15,17,23H,16H2,1-2H3
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320n/an/an/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay


Bioorg Med Chem Lett 24: 2648-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.063
BindingDB Entry DOI: 10.7270/Q2QV3P22
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50420276
PNG
(CHEMBL2089211)
Show SMILES COC(=O)C(N1C(c2ccc(cc2)C(F)(F)F)C(=S)Nc2cc(Cl)ccc2C1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H17Cl2F3N2O3S/c1-35-24(34)21(14-4-8-16(26)9-5-14)32-20(13-2-6-15(7-3-13)25(28,29)30)22(36)31-19-12-17(27)10-11-18(19)23(32)33/h2-12,20-21H,1H3,(H,31,36)
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518n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay


Eur J Med Chem 56: 10-16 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.003
BindingDB Entry DOI: 10.7270/Q2K938SR
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50420263
PNG
(CHEMBL2089152)
Show SMILES COC(=O)C(N1C(c2ccc(Cl)cc2)C(=S)Nc2cc(F)ccc2C1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H17Cl2FN2O3S/c1-32-24(31)21(14-4-8-16(26)9-5-14)29-20(13-2-6-15(25)7-3-13)22(33)28-19-12-17(27)10-11-18(19)23(29)30/h2-12,20-21H,1H3,(H,28,33)
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707n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay


Eur J Med Chem 56: 10-16 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.003
BindingDB Entry DOI: 10.7270/Q2K938SR
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50018537
PNG
(CHEMBL3290672)
Show SMILES COc1cc(ccc1CN1C(C(C(=O)c2ccccc2)=C(OC(C)C)C1=O)c1ccc(Br)cc1)C(F)(F)F |t:21|
Show InChI InChI=1S/C29H25BrF3NO4/c1-17(2)38-27-24(26(35)19-7-5-4-6-8-19)25(18-10-13-22(30)14-11-18)34(28(27)36)16-20-9-12-21(29(31,32)33)15-23(20)37-3/h4-15,17,25H,16H2,1-3H3
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710n/an/an/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay


Bioorg Med Chem Lett 24: 2648-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.063
BindingDB Entry DOI: 10.7270/Q2QV3P22
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50018536
PNG
(CHEMBL3290671)
Show SMILES CCOc1cc(ccc1CN1C(C(C(=O)c2ccccc2)=C(OC(C)C)C1=O)c1ccc(Br)cc1)C(F)(F)F |t:22|
Show InChI InChI=1S/C30H27BrF3NO4/c1-4-38-24-16-22(30(32,33)34)13-10-21(24)17-35-26(19-11-14-23(31)15-12-19)25(28(29(35)37)39-18(2)3)27(36)20-8-6-5-7-9-20/h5-16,18,26H,4,17H2,1-3H3
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720n/an/an/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay


Bioorg Med Chem Lett 24: 2648-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.063
BindingDB Entry DOI: 10.7270/Q2QV3P22
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50420262
PNG
(CHEMBL2089151)
Show SMILES COC(=O)C(N1C(c2ccc(Cl)cc2)C(=S)Nc2ccc(Cl)cc2C1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H17Cl3N2O3S/c1-32-24(31)21(14-4-8-16(26)9-5-14)29-20(13-2-6-15(25)7-3-13)22(33)28-19-11-10-17(27)12-18(19)23(29)30/h2-12,20-21H,1H3,(H,28,33)
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721n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay


Eur J Med Chem 56: 10-16 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.003
BindingDB Entry DOI: 10.7270/Q2K938SR
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50420274
PNG
(CHEMBL2089209)
Show SMILES COC(=O)C(N1C(c2ccc(Cl)cc2)C(=S)Nc2cc(F)ccc2C1=O)c1ccc(F)cc1
Show InChI InChI=1S/C24H17ClF2N2O3S/c1-32-24(31)21(14-4-8-16(26)9-5-14)29-20(13-2-6-15(25)7-3-13)22(33)28-19-12-17(27)10-11-18(19)23(29)30/h2-12,20-21H,1H3,(H,28,33)
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1.05E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay


Eur J Med Chem 56: 10-16 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.003
BindingDB Entry DOI: 10.7270/Q2K938SR
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50420280
PNG
(CHEMBL2089149)
Show SMILES COC(=O)C(N1C(c2ccc(Cl)cc2)C(=S)Nc2cc(Cl)ccc2C1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H17Cl3N2O3S/c1-32-24(31)21(14-4-8-16(26)9-5-14)29-20(13-2-6-15(25)7-3-13)22(33)28-19-12-17(27)10-11-18(19)23(29)30/h2-12,20-21H,1H3,(H,28,33)
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1.37E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay


Eur J Med Chem 56: 10-16 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.003
BindingDB Entry DOI: 10.7270/Q2K938SR
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50018534
PNG
(CHEMBL3290670)
Show SMILES CC(C)OC1=C(C(N(Cc2ccc(cc2OC(C)(C)C)C(F)(F)F)C1=O)c1ccc(Br)cc1)C(=O)c1ccccc1 |t:4|
Show InChI InChI=1S/C32H31BrF3NO4/c1-19(2)40-29-26(28(38)21-9-7-6-8-10-21)27(20-12-15-24(33)16-13-20)37(30(29)39)18-22-11-14-23(32(34,35)36)17-25(22)41-31(3,4)5/h6-17,19,27H,18H2,1-5H3
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1.37E+3n/an/an/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay


Bioorg Med Chem Lett 24: 2648-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.063
BindingDB Entry DOI: 10.7270/Q2QV3P22
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50018539
PNG
(CHEMBL3290674)
Show SMILES CC(C)OC1=C(C(N(Cc2ccc(cc2)C(F)(F)F)C1=O)c1ccc(Br)cc1)C(=O)c1ccccc1 |t:4|
Show InChI InChI=1S/C28H23BrF3NO3/c1-17(2)36-26-23(25(34)20-6-4-3-5-7-20)24(19-10-14-22(29)15-11-19)33(27(26)35)16-18-8-12-21(13-9-18)28(30,31)32/h3-15,17,24H,16H2,1-2H3
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1.72E+3n/an/an/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay


Bioorg Med Chem Lett 24: 2648-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.063
BindingDB Entry DOI: 10.7270/Q2QV3P22
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50420265
PNG
(CHEMBL2089200)
Show SMILES COC(=O)C(N1C(c2ccc(F)cc2)C(=S)Nc2cc(Cl)ccc2C1=O)c1ccc(F)cc1
Show InChI InChI=1S/C24H17ClF2N2O3S/c1-32-24(31)21(14-4-9-17(27)10-5-14)29-20(13-2-7-16(26)8-3-13)22(33)28-19-12-15(25)6-11-18(19)23(29)30/h2-12,20-21H,1H3,(H,28,33)
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1.72E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay


Eur J Med Chem 56: 10-16 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.003
BindingDB Entry DOI: 10.7270/Q2K938SR
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50018547
PNG
(CHEMBL3290678)
Show SMILES CCOc1cc(ccc1CN1C(C(C(=O)c2ccccc2)=C(N[C@H](C)c2ccccc2)C1=O)c1ccc(Br)cc1)C(F)(F)F |r,t:22|
Show InChI InChI=1S/C35H30BrF3N2O3/c1-3-44-29-20-27(35(37,38)39)17-14-26(29)21-41-32(24-15-18-28(36)19-16-24)30(33(42)25-12-8-5-9-13-25)31(34(41)43)40-22(2)23-10-6-4-7-11-23/h4-20,22,32,40H,3,21H2,1-2H3/t22-,32?/m1/s1
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3.02E+3n/an/an/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay


Bioorg Med Chem Lett 24: 2648-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.063
BindingDB Entry DOI: 10.7270/Q2QV3P22
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50420269
PNG
(CHEMBL2089204)
Show SMILES COC(=O)C(N1C(c2ccc(Cl)cc2)C(=S)Nc2cc(ccc2C1=O)C(F)(F)F)c1ccc(F)cc1
Show InChI InChI=1S/C25H17ClF4N2O3S/c1-35-24(34)21(14-4-9-17(27)10-5-14)32-20(13-2-7-16(26)8-3-13)22(36)31-19-12-15(25(28,29)30)6-11-18(19)23(32)33/h2-12,20-21H,1H3,(H,31,36)
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3.02E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay


Eur J Med Chem 56: 10-16 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.003
BindingDB Entry DOI: 10.7270/Q2K938SR
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50420275
PNG
(CHEMBL2089210)
Show SMILES COC(=O)C(N1C(c2ccc(Cl)cc2)C(=S)Nc2cc(Br)ccc2C1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H17BrCl2N2O3S/c1-32-24(31)21(14-4-9-17(27)10-5-14)29-20(13-2-7-16(26)8-3-13)22(33)28-19-12-15(25)6-11-18(19)23(29)30/h2-12,20-21H,1H3,(H,28,33)
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3.98E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay


Eur J Med Chem 56: 10-16 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.003
BindingDB Entry DOI: 10.7270/Q2K938SR
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50420279
PNG
(CHEMBL1909836)
Show SMILES COC(=O)C(N1C(c2ccc(Cl)cc2)C(=S)Nc2cc(NCc3ccc(cc3)C(F)(F)F)ccc2C1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C32H24Cl2F3N3O3S/c1-43-31(42)28(20-6-12-23(34)13-7-20)40-27(19-4-10-22(33)11-5-19)29(44)39-26-16-24(14-15-25(26)30(40)41)38-17-18-2-8-21(9-3-18)32(35,36)37/h2-16,27-28,38H,17H2,1H3,(H,39,44)
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6.70E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay


Eur J Med Chem 56: 10-16 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.003
BindingDB Entry DOI: 10.7270/Q2K938SR
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50420267
PNG
(CHEMBL2089202)
Show SMILES COC(=O)C(N1C(c2ccc(Cl)cc2)C(=S)Nc2c(OC)cccc2C1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H20Cl2N2O4S/c1-32-19-5-3-4-18-20(19)28-23(34)21(14-6-10-16(26)11-7-14)29(24(18)30)22(25(31)33-2)15-8-12-17(27)13-9-15/h3-13,21-22H,1-2H3,(H,28,34)
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8.18E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay


Eur J Med Chem 56: 10-16 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.003
BindingDB Entry DOI: 10.7270/Q2K938SR
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50018542
PNG
(CHEMBL3290676)
Show SMILES C[C@@H](NC1=C(C(N(Cc2ccc(cc2OC(C)(C)C)C(F)(F)F)C1=O)c1ccc(Br)cc1)C(=O)c1ccccc1)c1ccccc1 |r,t:3|
Show InChI InChI=1S/C37H34BrF3N2O3/c1-23(24-11-7-5-8-12-24)42-32-31(34(44)26-13-9-6-10-14-26)33(25-16-19-29(38)20-17-25)43(35(32)45)22-27-15-18-28(37(39,40)41)21-30(27)46-36(2,3)4/h5-21,23,33,42H,22H2,1-4H3/t23-,33?/m1/s1
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8.18E+3n/an/an/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay


Bioorg Med Chem Lett 24: 2648-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.063
BindingDB Entry DOI: 10.7270/Q2QV3P22
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50420277
PNG
(CHEMBL2089320)
Show SMILES COC(=O)C(N1C(c2ccc(OC)cc2)C(=S)Nc2cc(Cl)ccc2C1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H20Cl2N2O4S/c1-32-18-10-5-14(6-11-18)21-23(34)28-20-13-17(27)9-12-19(20)24(30)29(21)22(25(31)33-2)15-3-7-16(26)8-4-15/h3-13,21-22H,1-2H3,(H,28,34)
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1.19E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay


Eur J Med Chem 56: 10-16 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.003
BindingDB Entry DOI: 10.7270/Q2K938SR
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50420278
PNG
(CHEMBL2089322)
Show SMILES CCOC(=O)CSC1=Nc2cc(OC)ccc2C(=O)N(C(C(=O)OC)c2ccc(Cl)cc2)C1c1ccc(Cl)cc1 |t:7|
Show InChI InChI=1S/C29H26Cl2N2O6S/c1-4-39-24(34)16-40-27-25(17-5-9-19(30)10-6-17)33(26(29(36)38-3)18-7-11-20(31)12-8-18)28(35)22-14-13-21(37-2)15-23(22)32-27/h5-15,25-26H,4,16H2,1-3H3
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2.11E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay


Eur J Med Chem 56: 10-16 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.003
BindingDB Entry DOI: 10.7270/Q2K938SR
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50018552
PNG
(CHEMBL3290681)
Show SMILES C[C@@H](NC1=C(C(N(Cc2ccc(cc2)C(F)(F)F)C1=O)c1ccc(Br)cc1)C(=O)c1ccccc1)c1ccccc1 |r,t:3|
Show InChI InChI=1S/C33H26BrF3N2O2/c1-21(23-8-4-2-5-9-23)38-29-28(31(40)25-10-6-3-7-11-25)30(24-14-18-27(34)19-15-24)39(32(29)41)20-22-12-16-26(17-13-22)33(35,36)37/h2-19,21,30,38H,20H2,1H3/t21-,30?/m1/s1
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3.77E+4n/an/an/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay


Bioorg Med Chem Lett 24: 2648-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.063
BindingDB Entry DOI: 10.7270/Q2QV3P22
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50420272
PNG
(CHEMBL2089207)
Show SMILES COC(=O)C(N1C(c2ccc(Cl)cc2)C(=S)Nc2ccc(C)cc2C1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H20Cl2N2O3S/c1-14-3-12-20-19(13-14)24(30)29(21(23(33)28-20)15-4-8-17(26)9-5-15)22(25(31)32-2)16-6-10-18(27)11-7-16/h3-13,21-22H,1-2H3,(H,28,33)
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3.77E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay


Eur J Med Chem 56: 10-16 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.003
BindingDB Entry DOI: 10.7270/Q2K938SR
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50018538
PNG
(CHEMBL3290673)
Show SMILES CC(C)OC1=C(C(N(Cc2ccc(cc2F)C(F)(F)F)C1=O)c1ccc(Br)cc1)C(=O)c1ccccc1 |t:4|
Show InChI InChI=1S/C28H22BrF4NO3/c1-16(2)37-26-23(25(35)18-6-4-3-5-7-18)24(17-9-12-21(29)13-10-17)34(27(26)36)15-19-8-11-20(14-22(19)30)28(31,32)33/h3-14,16,24H,15H2,1-2H3
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>1.00E+5n/an/an/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay


Bioorg Med Chem Lett 24: 2648-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.063
BindingDB Entry DOI: 10.7270/Q2QV3P22
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50018535
PNG
(CHEMBL3290669)
Show SMILES CC(C)OC1=C(C(N(Cc2ccc(cc2OC(C)C)C(F)(F)F)C1=O)c1ccc(Br)cc1)C(=O)c1ccccc1 |t:4|
Show InChI InChI=1S/C31H29BrF3NO4/c1-18(2)39-25-16-23(31(33,34)35)13-10-22(25)17-36-27(20-11-14-24(32)15-12-20)26(29(30(36)38)40-19(3)4)28(37)21-8-6-5-7-9-21/h5-16,18-19,27H,17H2,1-4H3
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>1.00E+5n/an/an/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay


Bioorg Med Chem Lett 24: 2648-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.063
BindingDB Entry DOI: 10.7270/Q2QV3P22
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50018548
PNG
(CHEMBL3290679)
Show SMILES COc1cc(ccc1CN1C(C(C(=O)c2ccccc2)=C(N[C@H](C)c2ccccc2)C1=O)c1ccc(Br)cc1)C(F)(F)F |r,t:21|
Show InChI InChI=1S/C34H28BrF3N2O3/c1-21(22-9-5-3-6-10-22)39-30-29(32(41)24-11-7-4-8-12-24)31(23-14-17-27(35)18-15-23)40(33(30)42)20-25-13-16-26(34(36,37)38)19-28(25)43-2/h3-19,21,31,39H,20H2,1-2H3/t21-,31?/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay


Bioorg Med Chem Lett 24: 2648-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.063
BindingDB Entry DOI: 10.7270/Q2QV3P22
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50018549
PNG
(CHEMBL3290680)
Show SMILES C[C@@H](NC1=C(C(N(Cc2ccc(cc2F)C(F)(F)F)C1=O)c1ccc(Br)cc1)C(=O)c1ccccc1)c1ccccc1 |r,t:3|
Show InChI InChI=1S/C33H25BrF4N2O2/c1-20(21-8-4-2-5-9-21)39-29-28(31(41)23-10-6-3-7-11-23)30(22-13-16-26(34)17-14-22)40(32(29)42)19-24-12-15-25(18-27(24)35)33(36,37)38/h2-18,20,30,39H,19H2,1H3/t20-,30?/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay


Bioorg Med Chem Lett 24: 2648-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.063
BindingDB Entry DOI: 10.7270/Q2QV3P22
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50420271
PNG
(CHEMBL2089206)
Show SMILES COC(=O)C(N1C(c2ccc(Cl)cc2)C(=S)Nc2c(C)cccc2C1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H20Cl2N2O3S/c1-14-4-3-5-19-20(14)28-23(33)21(15-6-10-17(26)11-7-15)29(24(19)30)22(25(31)32-2)16-8-12-18(27)13-9-16/h3-13,21-22H,1-2H3,(H,28,33)
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>1.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay


Eur J Med Chem 56: 10-16 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.003
BindingDB Entry DOI: 10.7270/Q2K938SR
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50420270
PNG
(CHEMBL2089205)
Show SMILES COC(=O)C(N1C(c2ccc(Cl)cc2)C(=S)Nc2cc(OC)ccc2C1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H20Cl2N2O4S/c1-32-18-11-12-19-20(13-18)28-23(34)21(14-3-7-16(26)8-4-14)29(24(19)30)22(25(31)33-2)15-5-9-17(27)10-6-15/h3-13,21-22H,1-2H3,(H,28,34)
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>1.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay


Eur J Med Chem 56: 10-16 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.003
BindingDB Entry DOI: 10.7270/Q2K938SR
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50420260
PNG
(CHEMBL2089321)
Show SMILES COC(=O)C(N1C(c2ccc(Cl)cc2)C(SC)=Nc2cc(Cl)ccc2C1=O)c1ccc(Cl)cc1 |c:17|
Show InChI InChI=1S/C25H19Cl3N2O3S/c1-33-25(32)22(15-5-9-17(27)10-6-15)30-21(14-3-7-16(26)8-4-14)23(34-2)29-20-13-18(28)11-12-19(20)24(30)31/h3-13,21-22H,1-2H3
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>1.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay


Eur J Med Chem 56: 10-16 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.003
BindingDB Entry DOI: 10.7270/Q2K938SR
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50420264
PNG
(CHEMBL2089153)
Show SMILES COC(=O)C(N1C(c2ccc(Cl)cc2)C(=S)Nc2cc(F)c(F)cc2C1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H16Cl2F2N2O3S/c1-33-24(32)21(13-4-8-15(26)9-5-13)30-20(12-2-6-14(25)7-3-12)22(34)29-19-11-18(28)17(27)10-16(19)23(30)31/h2-11,20-21H,1H3,(H,29,34)
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>1.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay


Eur J Med Chem 56: 10-16 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.003
BindingDB Entry DOI: 10.7270/Q2K938SR
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50420261
PNG
(CHEMBL2089150)
Show SMILES COC(=O)C(N1C(c2ccc(Cl)cc2)C(=S)Nc2c(Cl)cccc2C1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H17Cl3N2O3S/c1-32-24(31)21(14-7-11-16(26)12-8-14)29-20(13-5-9-15(25)10-6-13)22(33)28-19-17(23(29)30)3-2-4-18(19)27/h2-12,20-21H,1H3,(H,28,33)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay


Eur J Med Chem 56: 10-16 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.003
BindingDB Entry DOI: 10.7270/Q2K938SR
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM206061
PNG
(US9255106, S3)
Show SMILES CC1CN(Cc2nnc(n12)C(F)(F)F)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1/C23H18F4N6O2/c1-12-10-32(11-19-29-31-22(33(12)19)23(25,26)27)21(35)16-8-13(6-7-17(16)24)9-18-14-4-2-3-5-15(14)20(34)30-28-18/h2-8,12H,9-11H2,1H3,(H,30,34)
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n/an/a 0.220n/an/an/an/an/an/a



Shanghai Institute of Materia Medica, Chinese Academy of Sciences

US Patent


Assay Description
In order to test the selectivity of substituents on piperazinotriazole ring within the PARP family, the selectivity of compound S3 and positive compo...


US Patent US9255106 (2016)


BindingDB Entry DOI: 10.7270/Q2610Z5N
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50427934
PNG
(CHEMBL2322618)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C27H21FN4O3/c28-21-9-8-15(13-22-17-5-1-2-6-18(17)26(34)31-30-22)12-20(21)27(35)32-11-10-16-4-3-7-19-24(16)23(32)14-29-25(19)33/h1-9,12,23H,10-11,13-14H2,(H,29,33)(H,31,34)
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n/an/a 0.310n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 after 1 hr by ELISA


J Med Chem 56: 2885-903 (2013)


Article DOI: 10.1021/jm301825t
BindingDB Entry DOI: 10.7270/Q26M385C
More data for this
Ligand-Target Pair
Myristoyl-CoA:protein N-myristoyltransferase (Nmt)


(Candida albicans (Yeast))
BDBM50121716
PNG
((3-methyl-4-(3-(pyridin-3-ylmethylamino)propoxy)be...)
Show SMILES Cc1c(oc2cccc(OCCCNCc3cccnc3)c12)C(=O)c1ccc(C)cn1
Show InChI InChI=1S/C25H25N3O3/c1-17-9-10-20(28-14-17)24(29)25-18(2)23-21(7-3-8-22(23)31-25)30-13-5-12-27-16-19-6-4-11-26-15-19/h3-4,6-11,14-15,27H,5,12-13,16H2,1-2H3
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n/an/a 0.390n/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans N-myristoyltransferse


Eur J Med Chem 42: 477-86 (2007)


Article DOI: 10.1016/j.ejmech.2006.11.001
BindingDB Entry DOI: 10.7270/Q2RV0ND9
More data for this
Ligand-Target Pair
Myristoyl-CoA:protein N-myristoyltransferase (Nmt)


(Candida albicans (Yeast))
BDBM50121716
PNG
((3-methyl-4-(3-(pyridin-3-ylmethylamino)propoxy)be...)
Show SMILES Cc1c(oc2cccc(OCCCNCc3cccnc3)c12)C(=O)c1ccc(C)cn1
Show InChI InChI=1S/C25H25N3O3/c1-17-9-10-20(28-14-17)24(29)25-18(2)23-21(7-3-8-22(23)31-25)30-13-5-12-27-16-19-6-4-11-26-15-19/h3-4,6-11,14-15,27H,5,12-13,16H2,1-2H3
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n/an/a 0.390n/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans N-myristoyltransferse


Eur J Med Chem 42: 477-86 (2007)


Article DOI: 10.1016/j.ejmech.2006.11.001
BindingDB Entry DOI: 10.7270/Q2RV0ND9
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 0.450n/an/an/an/an/an/a



Shanghai Institute of Materia Medica, Chinese Academy of Sciences

US Patent


Assay Description
In order to test the selectivity of substituents on piperazinotriazole ring within the PARP family, the selectivity of compound S3 and positive compo...


US Patent US9255106 (2016)


BindingDB Entry DOI: 10.7270/Q2610Z5N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Myristoyl-CoA:protein N-myristoyltransferase (Nmt)


(Candida albicans (Yeast))
BDBM50207643
PNG
((1S,3R)-N-(2-(cyclopentanecarboxamido)benzo[d]thia...)
Show SMILES O=C(Nc1nc2ccc(NC(=O)[C@H]3CCC[C@H](C3)NCc3ccc4ccccc4c3)cc2s1)C1CCCC1
Show InChI InChI=1S/C31H34N4O2S/c36-29(22-7-2-3-8-22)35-31-34-27-15-14-26(18-28(27)38-31)33-30(37)24-10-5-11-25(17-24)32-19-20-12-13-21-6-1-4-9-23(21)16-20/h1,4,6,9,12-16,18,22,24-25,32H,2-3,5,7-8,10-11,17,19H2,(H,33,37)(H,34,35,36)/t24-,25+/m0/s1
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n/an/a 0.490n/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans N-myristoyltransferse


Eur J Med Chem 42: 477-86 (2007)


Article DOI: 10.1016/j.ejmech.2006.11.001
BindingDB Entry DOI: 10.7270/Q2RV0ND9
More data for this
Ligand-Target Pair
Myristoyl-CoA:protein N-myristoyltransferase (Nmt)


(Candida albicans (Yeast))
BDBM50207643
PNG
((1S,3R)-N-(2-(cyclopentanecarboxamido)benzo[d]thia...)
Show SMILES O=C(Nc1nc2ccc(NC(=O)[C@H]3CCC[C@H](C3)NCc3ccc4ccccc4c3)cc2s1)C1CCCC1
Show InChI InChI=1S/C31H34N4O2S/c36-29(22-7-2-3-8-22)35-31-34-27-15-14-26(18-28(27)38-31)33-30(37)24-10-5-11-25(17-24)32-19-20-12-13-21-6-1-4-9-23(21)16-20/h1,4,6,9,12-16,18,22,24-25,32H,2-3,5,7-8,10-11,17,19H2,(H,33,37)(H,34,35,36)/t24-,25+/m0/s1
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n/an/a 0.490n/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans N-myristoyltransferse


Eur J Med Chem 42: 477-86 (2007)


Article DOI: 10.1016/j.ejmech.2006.11.001
BindingDB Entry DOI: 10.7270/Q2RV0ND9
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM206061
PNG
(US9255106, S3)
Show SMILES CC1CN(Cc2nnc(n12)C(F)(F)F)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1/C23H18F4N6O2/c1-12-10-32(11-19-29-31-22(33(12)19)23(25,26)27)21(35)16-8-13(6-7-17(16)24)9-18-14-4-2-3-5-15(14)20(34)30-28-18/h2-8,12H,9-11H2,1H3,(H,30,34)
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n/an/a 0.740n/an/an/an/an/an/a



Shanghai Institute of Materia Medica, Chinese Academy of Sciences

US Patent


Assay Description
In order to test the selectivity of substituents on piperazinotriazole ring within the PARP family, the selectivity of compound S3 and positive compo...


US Patent US9255106 (2016)


BindingDB Entry DOI: 10.7270/Q2610Z5N
More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50251343
PNG
(CHEMBL4076580)
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n/an/a 0.800n/an/an/an/an/an/a



Experiment Center of Teaching& Learning, Shanghai University of Traditional Chinese Medicine, Shanghai 201203, China.

Curated by ChEMBL




Eur J Med Chem 133: 184-196 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.045
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50353589
PNG
(CHEMBL1828979)
Show SMILES Cc1noc(C)c1-c1ccccc1
Show InChI InChI=1S/C11H11NO/c1-8-11(9(2)13-12-8)10-6-4-3-5-7-10/h3-7H,1-2H3
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n/an/a 0.800n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of FITC-labeled (+)-JQ1 from bromodomain BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence an...


J Med Chem 56: 3833-51 (2013)


Article DOI: 10.1021/jm301793a
BindingDB Entry DOI: 10.7270/Q2P55PVX
More data for this
Ligand-Target Pair
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