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Compile Data Set for Download or QSAR

Found 329 hits with Last Name = 'aguilar' and Initial = 'a'   
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))
BDBM50041086
PNG
(CHEMBL3355430)
Show SMILES OC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@]3([C@H]2c2cccc(Cl)c2F)C(=O)Nc2cc(Cl)ccc32)cc1
Show InChI InChI=1S/C30H26Cl2FN3O4/c31-17-9-12-20-22(15-17)35-28(40)30(20)23(19-5-4-6-21(32)24(19)33)25(36-29(30)13-2-1-3-14-29)26(37)34-18-10-7-16(8-11-18)27(38)39/h4-12,15,23,25,36H,1-3,13-14H2,(H,34,37)(H,35,40)(H,38,39)/t23-,25+,30+/m0/s1
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0.160n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center and Departments of Internal Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding ...


J Med Chem 57: 10486-98 (2014)


Article DOI: 10.1021/jm501541j
BindingDB Entry DOI: 10.7270/Q2HH6MQK
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50397455
PNG
(CHEMBL2170838)
Show SMILES CC(C)n1c(C)c(C(O)=O)c(c1-c1ccc(Cl)cc1)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN3CCC(O)CC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)cc1
Show InChI InChI=1S/C53H58ClF3N6O7S3/c1-35(2)63-36(3)49(52(65)66)50(51(63)37-12-14-39(54)15-13-37)38-8-7-9-43(32-38)62-30-28-61(29-31-62)42-18-16-40(17-19-42)59-73(69,70)46-20-21-47(48(33-46)72(67,68)53(55,56)57)58-41(34-71-45-10-5-4-6-11-45)22-25-60-26-23-44(64)24-27-60/h4-21,32-33,35,41,44,58-59,64H,22-31,34H2,1-3H3,(H,65,66)/t41-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay


J Med Chem 55: 8502-14 (2012)


Article DOI: 10.1021/jm3010306
BindingDB Entry DOI: 10.7270/Q2V69KQ9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50388994
PNG
(CHEMBL2063897)
Show SMILES CCc1c(c(c(C(O)=O)n1C)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c(c2)[N+]([O-])=O)cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C48H52ClN7O6S2/c1-5-43-45(33-14-16-35(49)17-15-33)46(47(48(57)58)53(43)4)34-10-9-11-39(30-34)55-28-26-54(27-29-55)38-20-18-36(19-21-38)51-64(61,62)41-22-23-42(44(31-41)56(59)60)50-37(24-25-52(2)3)32-63-40-12-7-6-8-13-40/h6-23,30-31,37,50-51H,5,24-29,32H2,1-4H3,(H,57,58)/t37-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay


J Med Chem 55: 4664-82 (2012)


Article DOI: 10.1021/jm300178u
BindingDB Entry DOI: 10.7270/Q2862HHV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM50433561
PNG
(CHEMBL2381408)
Show SMILES CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@]11C(=O)Nc2cc(Cl)ccc12)C(=O)N[C@H]1CC[C@H](O)CC1
Show InChI InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16-,17-,22-,23-,25+,29+/m0/s1
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0.880n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center and Departments of Internal Medicine

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (unknown origin)


J Med Chem 58: 1038-52 (2015)


Article DOI: 10.1021/jm501092z
BindingDB Entry DOI: 10.7270/Q21G0NZ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM112737
PNG
(US8629141, 4)
Show SMILES O[C@H]1CCC(CC1)NC(=O)[C@@H]1NC2(CCCCCC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21
Show InChI InChI=1S/C30H34Cl2FN3O3/c31-17-8-13-21-23(16-17)35-28(39)30(21)24(20-6-5-7-22(32)25(20)33)26(36-29(30)14-3-1-2-4-15-29)27(38)34-18-9-11-19(37)12-10-18/h5-8,13,16,18-19,24,26,36-37H,1-4,9-12,14-15H2,(H,34,38)(H,35,39)/t18?,19-,24-,26+,30+/m0/s1
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1n/a 15.6n/an/an/an/an/an/a



The Regents of the University of Michigan; Sanofi

US Patent


Assay Description
The binding affinity of the MDM2 inhibitors disclosed herein was determined using a fluorescence polarization-based (FP-based) binding assay using a ...


US Patent US8629141 (2014)


BindingDB Entry DOI: 10.7270/Q2W094KC
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens)
BDBM50393836
PNG
(CHEMBL2159738)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ccc(cc1)N1CCN(CC1)c1cccc(c1)-c1cc(C)n(C)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C46H50ClN7O4S2/c1-33-29-43(46(51(33)4)34-13-15-36(47)16-14-34)35-9-8-10-40(30-35)53-27-25-52(26-28-53)39-19-17-37(18-20-39)49-60(57,58)42-21-22-44(45(31-42)54(55)56)48-38(23-24-50(2)3)32-59-41-11-6-5-7-12-41/h5-22,29-31,38,48-49H,23-28,32H2,1-4H3/t38-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding a...


J Med Chem 55: 6149-61 (2012)


Article DOI: 10.1021/jm300608w
BindingDB Entry DOI: 10.7270/Q2J10485
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50397456
PNG
(CHEMBL2170837)
Show SMILES CCn1c(C)c(C(O)=O)c(c1-c1ccc(Cl)cc1)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN3CCC(O)CC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)cc1
Show InChI InChI=1S/C52H56ClF3N6O7S3/c1-3-62-35(2)48(51(64)65)49(50(62)36-12-14-38(53)15-13-36)37-8-7-9-42(32-37)61-30-28-60(29-31-61)41-18-16-39(17-19-41)58-72(68,69)45-20-21-46(47(33-45)71(66,67)52(54,55)56)57-40(34-70-44-10-5-4-6-11-44)22-25-59-26-23-43(63)24-27-59/h4-21,32-33,40,43,57-58,63H,3,22-31,34H2,1-2H3,(H,64,65)/t40-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay


J Med Chem 55: 8502-14 (2012)


Article DOI: 10.1021/jm3010306
BindingDB Entry DOI: 10.7270/Q2V69KQ9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50388990
PNG
(CHEMBL2063893)
Show SMILES CNC(=O)c1c(c(cn1C)-c1ccc(Cl)cc1)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C47H51ClN8O5S2/c1-49-47(57)46-45(42(31-53(46)4)33-13-15-35(48)16-14-33)34-9-8-10-39(29-34)55-27-25-54(26-28-55)38-19-17-36(18-20-38)51-63(60,61)41-21-22-43(44(30-41)56(58)59)50-37(23-24-52(2)3)32-62-40-11-6-5-7-12-40/h5-22,29-31,37,50-51H,23-28,32H2,1-4H3,(H,49,57)/t37-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay


J Med Chem 55: 4664-82 (2012)


Article DOI: 10.1021/jm300178u
BindingDB Entry DOI: 10.7270/Q2862HHV
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50388986
PNG
(CHEMBL2063886)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ccc(cc1)C#Cc1cccc(c1)-c1c(cn(CC[C@H](O)CO)c1C(=O)NCCCN1CCN(C)CC1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C55H63ClN8O7S2/c1-60(2)29-25-46(39-72-48-11-5-4-6-12-48)58-51-24-23-49(36-52(51)64(68)69)73(70,71)59-45-21-15-40(16-22-45)13-14-41-9-7-10-43(35-41)53-50(42-17-19-44(56)20-18-42)37-63(30-26-47(66)38-65)54(53)55(67)57-27-8-28-62-33-31-61(3)32-34-62/h4-7,9-12,15-24,35-37,46-47,58-59,65-66H,8,25-34,38-39H2,1-3H3,(H,57,67)/t46-,47+/m1/s1
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1.5n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay


J Med Chem 55: 4664-82 (2012)


Article DOI: 10.1021/jm300178u
BindingDB Entry DOI: 10.7270/Q2862HHV
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50397462
PNG
(CHEMBL2170848)
Show SMILES Cc1c(C(O)=O)c(c(-c2ccc(Cl)cc2)n1C)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN3CCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)cc1
Show InChI InChI=1S/C49H50ClF3N6O6S3/c1-33-45(48(60)61)46(47(56(33)2)34-12-14-36(50)15-13-34)35-8-6-9-40(30-35)59-28-26-58(27-29-59)39-18-16-37(17-19-39)55-68(64,65)42-20-21-43(44(31-42)67(62,63)49(51,52)53)54-38(22-25-57-23-7-24-57)32-66-41-10-4-3-5-11-41/h3-6,8-21,30-31,38,54-55H,7,22-29,32H2,1-2H3,(H,60,61)/t38-/m1/s1
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1.70n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay


J Med Chem 55: 8502-14 (2012)


Article DOI: 10.1021/jm3010306
BindingDB Entry DOI: 10.7270/Q2V69KQ9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50397459
PNG
(CHEMBL2170851)
Show SMILES Cc1c(C(O)=O)c(c(-c2ccc(Cl)cc2)n1C)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN3CC(O)C3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)cc1
Show InChI InChI=1S/C49H50ClF3N6O7S3/c1-32-45(48(61)62)46(47(56(32)2)33-11-13-35(50)14-12-33)34-7-6-8-39(27-34)59-25-23-58(24-26-59)38-17-15-36(16-18-38)55-69(65,66)42-19-20-43(44(28-42)68(63,64)49(51,52)53)54-37(21-22-57-29-40(60)30-57)31-67-41-9-4-3-5-10-41/h3-20,27-28,37,40,54-55,60H,21-26,29-31H2,1-2H3,(H,61,62)/t37-/m1/s1
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1.70n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay


J Med Chem 55: 8502-14 (2012)


Article DOI: 10.1021/jm3010306
BindingDB Entry DOI: 10.7270/Q2V69KQ9
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens)
BDBM50388992
PNG
(CHEMBL2063895)
Show SMILES CCOC(=O)c1c(c(cn1C)-c1ccc(Cl)cc1)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C48H52ClN7O6S2/c1-5-62-48(57)47-46(43(32-53(47)4)34-14-16-36(49)17-15-34)35-10-9-11-40(30-35)55-28-26-54(27-29-55)39-20-18-37(19-21-39)51-64(60,61)42-22-23-44(45(31-42)56(58)59)50-38(24-25-52(2)3)33-63-41-12-7-6-8-13-41/h6-23,30-32,38,50-51H,5,24-29,33H2,1-4H3/t38-/m1/s1
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1.70n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization ass...


J Med Chem 55: 4664-82 (2012)


Article DOI: 10.1021/jm300178u
BindingDB Entry DOI: 10.7270/Q2862HHV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM50041085
PNG
(CHEMBL3355429)
Show SMILES C[C@@]1(O)C[C@@H](C1)NC(=O)[C@@H]1NC2(CCCCC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21
Show InChI InChI=1S/C28H30Cl2FN3O3/c1-26(37)13-16(14-26)32-24(35)23-21(17-6-5-7-19(30)22(17)31)28(27(34-23)10-3-2-4-11-27)18-9-8-15(29)12-20(18)33-25(28)36/h5-9,12,16,21,23,34,37H,2-4,10-11,13-14H2,1H3,(H,32,35)(H,33,36)/t16-,21-,23+,26+,28+/m0/s1
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1.70n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center and Departments of Internal Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding ...


J Med Chem 57: 10486-98 (2014)


Article DOI: 10.1021/jm501541j
BindingDB Entry DOI: 10.7270/Q2HH6MQK
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM112748
PNG
(US8629141, 15)
Show SMILES Fc1c(Cl)cccc1[C@H]1[C@@H](NC2(CCCCC2)[C@@]11C(=O)Nc2cc(Cl)ccc12)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C29H33Cl2FN4O3/c30-18-7-8-20-22(17-18)34-27(38)29(20)23(19-5-4-6-21(31)24(19)32)25(35-28(29)9-2-1-3-10-28)26(37)33-11-12-36-13-15-39-16-14-36/h4-8,17,23,25,35H,1-3,9-16H2,(H,33,37)(H,34,38)/t23-,25+,29+/m0/s1
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1.70n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center and Departments of Internal Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding ...


J Med Chem 57: 10486-98 (2014)


Article DOI: 10.1021/jm501541j
BindingDB Entry DOI: 10.7270/Q2HH6MQK
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens)
BDBM50388986
PNG
(CHEMBL2063886)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ccc(cc1)C#Cc1cccc(c1)-c1c(cn(CC[C@H](O)CO)c1C(=O)NCCCN1CCN(C)CC1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C55H63ClN8O7S2/c1-60(2)29-25-46(39-72-48-11-5-4-6-12-48)58-51-24-23-49(36-52(51)64(68)69)73(70,71)59-45-21-15-40(16-22-45)13-14-41-9-7-10-43(35-41)53-50(42-17-19-44(56)20-18-42)37-63(30-26-47(66)38-65)54(53)55(67)57-27-8-28-62-33-31-61(3)32-34-62/h4-7,9-12,15-24,35-37,46-47,58-59,65-66H,8,25-34,38-39H2,1-3H3,(H,57,67)/t46-,47+/m1/s1
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1.70n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization ass...


J Med Chem 55: 4664-82 (2012)


Article DOI: 10.1021/jm300178u
BindingDB Entry DOI: 10.7270/Q2862HHV
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50397461
PNG
(CHEMBL2170849)
Show SMILES Cc1c(C(O)=O)c(c(-c2ccc(Cl)cc2)n1C)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN3CCCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)cc1
Show InChI InChI=1S/C50H52ClF3N6O6S3/c1-34-46(49(61)62)47(48(57(34)2)35-13-15-37(51)16-14-35)36-9-8-10-41(31-36)60-29-27-59(28-30-60)40-19-17-38(18-20-40)56-69(65,66)43-21-22-44(45(32-43)68(63,64)50(52,53)54)55-39(23-26-58-24-6-7-25-58)33-67-42-11-4-3-5-12-42/h3-5,8-22,31-32,39,55-56H,6-7,23-30,33H2,1-2H3,(H,61,62)/t39-/m1/s1
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1.80n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay


J Med Chem 55: 8502-14 (2012)


Article DOI: 10.1021/jm3010306
BindingDB Entry DOI: 10.7270/Q2V69KQ9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50388982
PNG
(CHEMBL2063882)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC1)c1cccc(c1)-c1c(cn(CC[C@H](O)CO)c1C(=O)NCCCN1CCN(C)CC1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C58H71ClN10O8S2/c1-63(2)27-23-46(41-78-50-11-5-4-6-12-50)61-53-22-21-51(38-54(53)69(74)75)79(76,77)62-57(72)43-15-19-47(20-16-43)66-33-35-67(36-34-66)48-10-7-9-44(37-48)55-52(42-13-17-45(59)18-14-42)39-68(28-24-49(71)40-70)56(55)58(73)60-25-8-26-65-31-29-64(3)30-32-65/h4-7,9-22,37-39,46,49,61,70-71H,8,23-36,40-41H2,1-3H3,(H,60,73)(H,62,72)/t46-,49+/m1/s1
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2n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay


J Med Chem 55: 4664-82 (2012)


Article DOI: 10.1021/jm300178u
BindingDB Entry DOI: 10.7270/Q2862HHV
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50397464
PNG
(CHEMBL2170846)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc1ccc(cc1)N1CCN(CC1)c1cccc(c1)-c1c(C(O)=O)c(C)n(C)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C48H50ClF3N6O6S3/c1-32-44(47(59)60)45(46(56(32)4)33-13-15-35(49)16-14-33)34-9-8-10-39(29-34)58-27-25-57(26-28-58)38-19-17-36(18-20-38)54-67(63,64)41-21-22-42(43(30-41)66(61,62)48(50,51)52)53-37(23-24-55(2)3)31-65-40-11-6-5-7-12-40/h5-22,29-30,37,53-54H,23-28,31H2,1-4H3,(H,59,60)/t37-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay


J Med Chem 55: 8502-14 (2012)


Article DOI: 10.1021/jm3010306
BindingDB Entry DOI: 10.7270/Q2V69KQ9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50397458
PNG
(CHEMBL2170835)
Show SMILES Cc1c(C(O)=O)c(c(-c2ccc(Cl)cc2)n1C)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN3CCC(O)CC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)cc1
Show InChI InChI=1S/C51H54ClF3N6O7S3/c1-34-47(50(63)64)48(49(58(34)2)35-11-13-37(52)14-12-35)36-7-6-8-41(31-36)61-29-27-60(28-30-61)40-17-15-38(16-18-40)57-71(67,68)44-19-20-45(46(32-44)70(65,66)51(53,54)55)56-39(33-69-43-9-4-3-5-10-43)21-24-59-25-22-42(62)23-26-59/h3-20,31-32,39,42,56-57,62H,21-30,33H2,1-2H3,(H,63,64)/t39-/m1/s1
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2.40n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay


J Med Chem 55: 8502-14 (2012)


Article DOI: 10.1021/jm3010306
BindingDB Entry DOI: 10.7270/Q2V69KQ9
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM50041075
PNG
(CHEMBL3355417)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)[C@@H]1NC2(CCCCCC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21
Show InChI InChI=1S/C30H34Cl2FN3O3/c31-17-8-13-21-23(16-17)35-28(39)30(21)24(20-6-5-7-22(32)25(20)33)26(36-29(30)14-3-1-2-4-15-29)27(38)34-18-9-11-19(37)12-10-18/h5-8,13,16,18-19,24,26,36-37H,1-4,9-12,14-15H2,(H,34,38)(H,35,39)/t18-,19-,24-,26+,30+/m0/s1
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2.80n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center and Departments of Internal Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding ...


J Med Chem 57: 10486-98 (2014)


Article DOI: 10.1021/jm501541j
BindingDB Entry DOI: 10.7270/Q2HH6MQK
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM50041074
PNG
(CHEMBL3355416)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)[C@@H]1NC2(CCCCC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21
Show InChI InChI=1S/C29H32Cl2FN3O3/c30-16-7-12-20-22(15-16)34-27(38)29(20)23(19-5-4-6-21(31)24(19)32)25(35-28(29)13-2-1-3-14-28)26(37)33-17-8-10-18(36)11-9-17/h4-7,12,15,17-18,23,25,35-36H,1-3,8-11,13-14H2,(H,33,37)(H,34,38)/t17-,18-,23-,25+,29+/m0/s1
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2.90n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center and Departments of Internal Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding ...


J Med Chem 57: 10486-98 (2014)


Article DOI: 10.1021/jm501541j
BindingDB Entry DOI: 10.7270/Q2HH6MQK
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM50041081
PNG
(CHEMBL3355425)
Show SMILES OC[C@@H](O)CCNC(=O)[C@@H]1NC2(CCCCC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21
Show InChI InChI=1S/C27H30Cl2FN3O4/c28-15-7-8-18-20(13-15)32-25(37)27(18)21(17-5-4-6-19(29)22(17)30)23(24(36)31-12-9-16(35)14-34)33-26(27)10-2-1-3-11-26/h4-8,13,16,21,23,33-35H,1-3,9-12,14H2,(H,31,36)(H,32,37)/t16-,21-,23+,27+/m0/s1
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3n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center and Departments of Internal Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding ...


J Med Chem 57: 10486-98 (2014)


Article DOI: 10.1021/jm501541j
BindingDB Entry DOI: 10.7270/Q2HH6MQK
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM50041031
PNG
(CHEMBL3355411)
Show SMILES CCC1(CC)N[C@H]([C@H](c2cccc(Cl)c2F)[C@]11C(=O)Nc2cc(Cl)ccc12)C(=O)N[C@H]1CC[C@H](O)CC1
Show InChI InChI=1S/C28H32Cl2FN3O3/c1-3-27(4-2)28(19-13-8-15(29)14-21(19)33-26(28)37)22(18-6-5-7-20(30)23(18)31)24(34-27)25(36)32-16-9-11-17(35)12-10-16/h5-8,13-14,16-17,22,24,34-35H,3-4,9-12H2,1-2H3,(H,32,36)(H,33,37)/t16-,17-,22-,24+,28+/m0/s1
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3.40n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center and Departments of Internal Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding ...


J Med Chem 57: 10486-98 (2014)


Article DOI: 10.1021/jm501541j
BindingDB Entry DOI: 10.7270/Q2HH6MQK
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM50041073
PNG
(CHEMBL3355415)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)[C@@H]1NC2(CCCC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21
Show InChI InChI=1S/C28H30Cl2FN3O3/c29-15-6-11-19-21(14-15)33-26(37)28(19)22(18-4-3-5-20(30)23(18)31)24(34-27(28)12-1-2-13-27)25(36)32-16-7-9-17(35)10-8-16/h3-6,11,14,16-17,22,24,34-35H,1-2,7-10,12-13H2,(H,32,36)(H,33,37)/t16-,17-,22-,24+,28+/m0/s1
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3.70n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center and Departments of Internal Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding ...


J Med Chem 57: 10486-98 (2014)


Article DOI: 10.1021/jm501541j
BindingDB Entry DOI: 10.7270/Q2HH6MQK
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50397460
PNG
(CHEMBL2170850)
Show SMILES Cc1c(C(O)=O)c(c(-c2ccc(Cl)cc2)n1C)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN3CCCCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)cc1
Show InChI InChI=1S/C51H54ClF3N6O6S3/c1-35-47(50(62)63)48(49(58(35)2)36-14-16-38(52)17-15-36)37-10-9-11-42(32-37)61-30-28-60(29-31-61)41-20-18-39(19-21-41)57-70(66,67)44-22-23-45(46(33-44)69(64,65)51(53,54)55)56-40(24-27-59-25-7-4-8-26-59)34-68-43-12-5-3-6-13-43/h3,5-6,9-23,32-33,40,56-57H,4,7-8,24-31,34H2,1-2H3,(H,62,63)/t40-/m1/s1
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3.80n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay


J Med Chem 55: 8502-14 (2012)


Article DOI: 10.1021/jm3010306
BindingDB Entry DOI: 10.7270/Q2V69KQ9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50397457
PNG
(CHEMBL2170836)
Show SMILES Cc1c(C(O)=O)c(c(-c2ccc(Cl)cc2)n1C)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN3CCC(C)(O)CC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)cc1
Show InChI InChI=1S/C52H56ClF3N6O7S3/c1-35-47(50(63)64)48(49(59(35)3)36-12-14-38(53)15-13-36)37-8-7-9-42(32-37)62-30-28-61(29-31-62)41-18-16-39(17-19-41)58-72(68,69)44-20-21-45(46(33-44)71(66,67)52(54,55)56)57-40(34-70-43-10-5-4-6-11-43)22-25-60-26-23-51(2,65)24-27-60/h4-21,32-33,40,57-58,65H,22-31,34H2,1-3H3,(H,63,64)/t40-/m1/s1
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4.60n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay


J Med Chem 55: 8502-14 (2012)


Article DOI: 10.1021/jm3010306
BindingDB Entry DOI: 10.7270/Q2V69KQ9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50397454
PNG
(CHEMBL2170839)
Show SMILES CCCn1c(C)c(C(O)=O)c(c1-c1ccc(Cl)cc1)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN3CCC(O)CC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)cc1
Show InChI InChI=1S/C53H58ClF3N6O7S3/c1-3-25-63-36(2)49(52(65)66)50(51(63)37-12-14-39(54)15-13-37)38-8-7-9-43(33-38)62-31-29-61(30-32-62)42-18-16-40(17-19-42)59-73(69,70)46-20-21-47(48(34-46)72(67,68)53(55,56)57)58-41(35-71-45-10-5-4-6-11-45)22-26-60-27-23-44(64)24-28-60/h4-21,33-34,41,44,58-59,64H,3,22-32,35H2,1-2H3,(H,65,66)/t41-/m1/s1
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7.5n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay


J Med Chem 55: 8502-14 (2012)


Article DOI: 10.1021/jm3010306
BindingDB Entry DOI: 10.7270/Q2V69KQ9
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens)
BDBM50388991
PNG
(CHEMBL2063894)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ccc(cc1)N1CCN(CC1)c1cccc(c1)-c1cn(C)cc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C45H48ClN7O4S2/c1-49(2)23-22-37(32-58-40-10-5-4-6-11-40)47-44-21-20-41(29-45(44)53(54)55)59(56,57)48-36-16-18-38(19-17-36)51-24-26-52(27-25-51)39-9-7-8-34(28-39)43-31-50(3)30-42(43)33-12-14-35(46)15-13-33/h4-21,28-31,37,47-48H,22-27,32H2,1-3H3/t37-/m1/s1
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8.30n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization ass...


J Med Chem 55: 4664-82 (2012)


Article DOI: 10.1021/jm300178u
BindingDB Entry DOI: 10.7270/Q2862HHV
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50388987
PNG
(CHEMBL2063888)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)-c1c(cn(CC[C@H](O)CO)c1C(=O)NCCCN1CCN(C)CC1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C57H71ClN10O7S2/c1-62(2)28-24-46(41-76-50-8-5-4-6-9-50)60-53-23-22-51(38-54(53)68(72)73)77(74,75)61-45-16-20-48(21-17-45)66-36-34-65(35-37-66)47-18-12-43(13-19-47)55-52(42-10-14-44(58)15-11-42)39-67(29-25-49(70)40-69)56(55)57(71)59-26-7-27-64-32-30-63(3)31-33-64/h4-6,8-23,38-39,46,49,60-61,69-70H,7,24-37,40-41H2,1-3H3,(H,59,71)/t46-,49+/m1/s1
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8.5n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay


J Med Chem 55: 4664-82 (2012)


Article DOI: 10.1021/jm300178u
BindingDB Entry DOI: 10.7270/Q2862HHV
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens)
BDBM50388977
PNG
(CHEMBL2063887)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ccc(NCCNc2cccc(c2)-c2c(cn(CC[C@H](O)CO)c2C(=O)NCCCN2CCN(C)CC2)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C55H69ClN10O7S2/c1-62(2)29-23-46(39-74-48-11-5-4-6-12-48)60-51-22-21-49(36-52(51)66(70)71)75(72,73)61-44-19-17-43(18-20-44)57-26-27-58-45-10-7-9-41(35-45)53-50(40-13-15-42(56)16-14-40)37-65(30-24-47(68)38-67)54(53)55(69)59-25-8-28-64-33-31-63(3)32-34-64/h4-7,9-22,35-37,46-47,57-58,60-61,67-68H,8,23-34,38-39H2,1-3H3,(H,59,69)/t46-,47+/m1/s1
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11.3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization ass...


J Med Chem 55: 4664-82 (2012)


Article DOI: 10.1021/jm300178u
BindingDB Entry DOI: 10.7270/Q2862HHV
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50388992
PNG
(CHEMBL2063895)
Show SMILES CCOC(=O)c1c(c(cn1C)-c1ccc(Cl)cc1)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C48H52ClN7O6S2/c1-5-62-48(57)47-46(43(32-53(47)4)34-14-16-36(49)17-15-34)35-10-9-11-40(30-35)55-28-26-54(27-29-55)39-20-18-37(19-21-39)51-64(60,61)42-22-23-44(45(31-42)56(58)59)50-38(24-25-52(2)3)33-63-41-12-7-6-8-13-41/h6-23,30-32,38,50-51H,5,24-29,33H2,1-4H3/t38-/m1/s1
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11.6n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay


J Med Chem 55: 4664-82 (2012)


Article DOI: 10.1021/jm300178u
BindingDB Entry DOI: 10.7270/Q2862HHV
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50397463
PNG
(CHEMBL2170847)
Show SMILES Cc1c(C(O)=O)c(c(-c2ccc(Cl)cc2)n1C)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)cc1
Show InChI InChI=1S/C50H52ClF3N6O7S3/c1-34-46(49(61)62)47(48(57(34)2)35-11-13-37(51)14-12-35)36-7-6-8-41(31-36)60-25-23-59(24-26-60)40-17-15-38(16-18-40)56-70(65,66)43-19-20-44(45(32-43)69(63,64)50(52,53)54)55-39(21-22-58-27-29-67-30-28-58)33-68-42-9-4-3-5-10-42/h3-20,31-32,39,55-56H,21-30,33H2,1-2H3,(H,61,62)/t39-/m1/s1
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14.1n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay


J Med Chem 55: 8502-14 (2012)


Article DOI: 10.1021/jm3010306
BindingDB Entry DOI: 10.7270/Q2V69KQ9
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM50041082
PNG
(CHEMBL3355426)
Show SMILES CCC1(CC)N[C@H]([C@H](c2cccc(Cl)c2F)[C@]11C(=O)Nc2cc(Cl)ccc12)C(=O)N[C@H]1C[C@@](C)(O)C1
Show InChI InChI=1S/C27H30Cl2FN3O3/c1-4-26(5-2)27(17-10-9-14(28)11-19(17)32-24(27)35)20(16-7-6-8-18(29)21(16)30)22(33-26)23(34)31-15-12-25(3,36)13-15/h6-11,15,20,22,33,36H,4-5,12-13H2,1-3H3,(H,31,34)(H,32,35)/t15-,20-,22+,25+,27+/m0/s1
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15n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center and Departments of Internal Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding ...


J Med Chem 57: 10486-98 (2014)


Article DOI: 10.1021/jm501541j
BindingDB Entry DOI: 10.7270/Q2HH6MQK
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50388977
PNG
(CHEMBL2063887)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ccc(NCCNc2cccc(c2)-c2c(cn(CC[C@H](O)CO)c2C(=O)NCCCN2CCN(C)CC2)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C55H69ClN10O7S2/c1-62(2)29-23-46(39-74-48-11-5-4-6-12-48)60-51-22-21-49(36-52(51)66(70)71)75(72,73)61-44-19-17-43(18-20-44)57-26-27-58-45-10-7-9-41(35-45)53-50(40-13-15-42(56)16-14-40)37-65(30-24-47(68)38-67)54(53)55(69)59-25-8-28-64-33-31-63(3)32-34-64/h4-7,9-22,35-37,46-47,57-58,60-61,67-68H,8,23-34,38-39H2,1-3H3,(H,59,69)/t46-,47+/m1/s1
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15.4n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay


J Med Chem 55: 4664-82 (2012)


Article DOI: 10.1021/jm300178u
BindingDB Entry DOI: 10.7270/Q2862HHV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM50041072
PNG
(CHEMBL3355414)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)[C@@H]1NC2(CCC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21
Show InChI InChI=1S/C27H28Cl2FN3O3/c28-14-5-10-18-20(13-14)32-25(36)27(18)21(17-3-1-4-19(29)22(17)30)23(33-26(27)11-2-12-26)24(35)31-15-6-8-16(34)9-7-15/h1,3-5,10,13,15-16,21,23,33-34H,2,6-9,11-12H2,(H,31,35)(H,32,36)/t15-,16-,21-,23+,27+/m0/s1
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19n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center and Departments of Internal Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding ...


J Med Chem 57: 10486-98 (2014)


Article DOI: 10.1021/jm501541j
BindingDB Entry DOI: 10.7270/Q2HH6MQK
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM50041025
PNG
(CHEMBL3355410)
Show SMILES CC1(C)N[C@H]([C@H](c2cccc(Cl)c2F)[C@]11C(=O)Nc2cc(Cl)ccc12)C(=O)N[C@H]1CC[C@H](O)CC1
Show InChI InChI=1S/C26H28Cl2FN3O3/c1-25(2)26(17-11-6-13(27)12-19(17)31-24(26)35)20(16-4-3-5-18(28)21(16)29)22(32-25)23(34)30-14-7-9-15(33)10-8-14/h3-6,11-12,14-15,20,22,32-33H,7-10H2,1-2H3,(H,30,34)(H,31,35)/t14-,15-,20-,22+,26+/m0/s1
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19n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center and Departments of Internal Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding ...


J Med Chem 57: 10486-98 (2014)


Article DOI: 10.1021/jm501541j
BindingDB Entry DOI: 10.7270/Q2HH6MQK
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50397453
PNG
(CHEMBL2170840)
Show SMILES CCCCn1c(C)c(C(O)=O)c(c1-c1ccc(Cl)cc1)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN3CCC(O)CC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)cc1
Show InChI InChI=1S/C54H60ClF3N6O7S3/c1-3-4-26-64-37(2)50(53(66)67)51(52(64)38-13-15-40(55)16-14-38)39-9-8-10-44(34-39)63-32-30-62(31-33-63)43-19-17-41(18-20-43)60-74(70,71)47-21-22-48(49(35-47)73(68,69)54(56,57)58)59-42(36-72-46-11-6-5-7-12-46)23-27-61-28-24-45(65)25-29-61/h5-22,34-35,42,45,59-60,65H,3-4,23-33,36H2,1-2H3,(H,66,67)/t42-/m1/s1
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20n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay


J Med Chem 55: 8502-14 (2012)


Article DOI: 10.1021/jm3010306
BindingDB Entry DOI: 10.7270/Q2V69KQ9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50388991
PNG
(CHEMBL2063894)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ccc(cc1)N1CCN(CC1)c1cccc(c1)-c1cn(C)cc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C45H48ClN7O4S2/c1-49(2)23-22-37(32-58-40-10-5-4-6-11-40)47-44-21-20-41(29-45(44)53(54)55)59(56,57)48-36-16-18-38(19-17-36)51-24-26-52(27-25-51)39-9-7-8-34(28-39)43-31-50(3)30-42(43)33-12-14-35(46)15-13-33/h4-21,28-31,37,47-48H,22-27,32H2,1-3H3/t37-/m1/s1
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21.1n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay


J Med Chem 55: 4664-82 (2012)


Article DOI: 10.1021/jm300178u
BindingDB Entry DOI: 10.7270/Q2862HHV
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50388988
PNG
(CHEMBL2063889)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C41H45ClN6O4S2/c1-45(2)23-22-35(30-53-37-9-4-3-5-10-37)43-40-21-20-38(28-41(40)48(49)50)54(51,52)44-34-16-18-36(19-17-34)47-26-24-46(25-27-47)29-32-8-6-7-11-39(32)31-12-14-33(42)15-13-31/h3-21,28,35,43-44H,22-27,29-30H2,1-2H3/t35-/m1/s1
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21.8n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay


J Med Chem 55: 4664-82 (2012)


Article DOI: 10.1021/jm300178u
BindingDB Entry DOI: 10.7270/Q2862HHV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM112739
PNG
(US8629141, 6)
Show SMILES CCC1(CC)N[C@H]([C@H](c2cccc(Cl)c2F)[C@]11C(=O)Nc2cc(Cl)ccc12)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C28H33Cl2FN4O3/c1-3-27(4-2)28(19-9-8-17(29)16-21(19)33-26(28)37)22(18-6-5-7-20(30)23(18)31)24(34-27)25(36)32-10-11-35-12-14-38-15-13-35/h5-9,16,22,24,34H,3-4,10-15H2,1-2H3,(H,32,36)(H,33,37)/t22-,24+,28+/m0/s1
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22n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center and Departments of Internal Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding ...


J Med Chem 57: 10486-98 (2014)


Article DOI: 10.1021/jm501541j
BindingDB Entry DOI: 10.7270/Q2HH6MQK
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM50041078
PNG
(CHEMBL3355422)
Show SMILES CCC1(CC)N[C@H]([C@H](c2cccc(Cl)c2F)[C@]11C(=O)Nc2cc(Cl)ccc12)C(=O)NCC[C@H](O)CO
Show InChI InChI=1S/C26H30Cl2FN3O4/c1-3-25(4-2)26(17-9-8-14(27)12-19(17)31-24(26)36)20(16-6-5-7-18(28)21(16)29)22(32-25)23(35)30-11-10-15(34)13-33/h5-9,12,15,20,22,32-34H,3-4,10-11,13H2,1-2H3,(H,30,35)(H,31,36)/t15-,20-,22+,26+/m0/s1
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23n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center and Departments of Internal Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding ...


J Med Chem 57: 10486-98 (2014)


Article DOI: 10.1021/jm501541j
BindingDB Entry DOI: 10.7270/Q2HH6MQK
More data for this
Ligand-Target Pair
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
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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24n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center and Departments of Internal Medicine

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (unknown origin)


J Med Chem 58: 1038-52 (2015)


Article DOI: 10.1021/jm501092z
BindingDB Entry DOI: 10.7270/Q21G0NZ5
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens)
BDBM50388988
PNG
(CHEMBL2063889)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C41H45ClN6O4S2/c1-45(2)23-22-35(30-53-37-9-4-3-5-10-37)43-40-21-20-38(28-41(40)48(49)50)54(51,52)44-34-16-18-36(19-17-34)47-26-24-46(25-27-47)29-32-8-6-7-11-39(32)31-12-14-33(42)15-13-31/h3-21,28,35,43-44H,22-27,29-30H2,1-2H3/t35-/m1/s1
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24.7n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization ass...


J Med Chem 55: 4664-82 (2012)


Article DOI: 10.1021/jm300178u
BindingDB Entry DOI: 10.7270/Q2862HHV
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50397481
PNG
(CHEMBL2170852)
Show SMILES CN1CCN(CCCNC(=O)c2c(C)n(C)c(c2-c2cccc(c2)N2CCN(CC2)c2ccc(NS(=O)(=O)c3cccc(c3)[N+]([O-])=O)cc2)-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C43H49ClN8O5S/c1-31-40(43(53)45-19-6-20-49-23-21-47(2)22-24-49)41(42(48(31)3)32-11-13-34(44)14-12-32)33-7-4-8-37(29-33)51-27-25-50(26-28-51)36-17-15-35(16-18-36)46-58(56,57)39-10-5-9-38(30-39)52(54)55/h4-5,7-18,29-30,46H,6,19-28H2,1-3H3,(H,45,53)
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31.3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay


J Med Chem 55: 8502-14 (2012)


Article DOI: 10.1021/jm3010306
BindingDB Entry DOI: 10.7270/Q2V69KQ9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50397468
PNG
(CHEMBL2170842)
Show SMILES CN1CCN(CCCNC(=O)c2c(C)n(C)c(c2-c2cccc(c2)N2CCN(CC2)c2ccc(NS(=O)(=O)c3cccc(c3)S(=O)(=O)C(F)(F)F)cc2)-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C44H49ClF3N7O5S2/c1-31-40(43(56)49-19-6-20-53-23-21-51(2)22-24-53)41(42(52(31)3)32-11-13-34(45)14-12-32)33-7-4-8-37(29-33)55-27-25-54(26-28-55)36-17-15-35(16-18-36)50-62(59,60)39-10-5-9-38(30-39)61(57,58)44(46,47)48/h4-5,7-18,29-30,50H,6,19-28H2,1-3H3,(H,49,56)
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39.2n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay


J Med Chem 55: 8502-14 (2012)


Article DOI: 10.1021/jm3010306
BindingDB Entry DOI: 10.7270/Q2V69KQ9
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM50041084
PNG
(CHEMBL3355428)
Show SMILES C[C@@]1(O)C[C@@H](C1)NC(=O)[C@@H]1NC2(CCC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21
Show InChI InChI=1S/C26H26Cl2FN3O3/c1-24(35)11-14(12-24)30-22(33)21-19(15-4-2-5-17(28)20(15)29)26(25(32-21)8-3-9-25)16-7-6-13(27)10-18(16)31-23(26)34/h2,4-7,10,14,19,21,32,35H,3,8-9,11-12H2,1H3,(H,30,33)(H,31,34)/t14-,19-,21+,24+,26+/m0/s1
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53n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center and Departments of Internal Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding ...


J Med Chem 57: 10486-98 (2014)


Article DOI: 10.1021/jm501541j
BindingDB Entry DOI: 10.7270/Q2HH6MQK
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50397477
PNG
(CHEMBL2171005)
Show SMILES CN1CCN(CCCNC(=O)c2c(C)n(C)c(c2-c2cccc(c2)N2CCN(CC2)c2ccc(NS(=O)(=O)c3cccc(Br)c3)cc2)-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C43H49BrClN7O3S/c1-31-40(43(53)46-19-6-20-50-23-21-48(2)22-24-50)41(42(49(31)3)32-11-13-35(45)14-12-32)33-7-4-9-38(29-33)52-27-25-51(26-28-52)37-17-15-36(16-18-37)47-56(54,55)39-10-5-8-34(44)30-39/h4-5,7-18,29-30,47H,6,19-28H2,1-3H3,(H,46,53)
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65.8n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay


J Med Chem 55: 8502-14 (2012)


Article DOI: 10.1021/jm3010306
BindingDB Entry DOI: 10.7270/Q2V69KQ9
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM50041080
PNG
(CHEMBL3355424)
Show SMILES OC[C@@H](O)CCNC(=O)[C@@H]1NC2(CCC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21
Show InChI InChI=1S/C25H26Cl2FN3O4/c26-13-5-6-16-18(11-13)30-23(35)25(16)19(15-3-1-4-17(27)20(15)28)21(31-24(25)8-2-9-24)22(34)29-10-7-14(33)12-32/h1,3-6,11,14,19,21,31-33H,2,7-10,12H2,(H,29,34)(H,30,35)/t14-,19-,21+,25+/m0/s1
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67n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center and Departments of Internal Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding ...


J Med Chem 57: 10486-98 (2014)


Article DOI: 10.1021/jm501541j
BindingDB Entry DOI: 10.7270/Q2HH6MQK
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM50041077
PNG
(CHEMBL3355420)
Show SMILES Fc1c(Cl)cccc1[C@H]1[C@@H](NC2(CCC2)[C@@]11C(=O)Nc2cc(Cl)ccc12)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C27H29Cl2FN4O3/c28-16-5-6-18-20(15-16)32-25(36)27(18)21(17-3-1-4-19(29)22(17)30)23(33-26(27)7-2-8-26)24(35)31-9-10-34-11-13-37-14-12-34/h1,3-6,15,21,23,33H,2,7-14H2,(H,31,35)(H,32,36)/t21-,23+,27+/m0/s1
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80n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center and Departments of Internal Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding ...


J Med Chem 57: 10486-98 (2014)


Article DOI: 10.1021/jm501541j
BindingDB Entry DOI: 10.7270/Q2HH6MQK
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM50041049
PNG
(CHEMBL3355412)
Show SMILES CCCC1(CCC)N[C@H]([C@H](c2cccc(Cl)c2F)[C@]11C(=O)Nc2cc(Cl)ccc12)C(=O)N[C@H]1CC[C@H](O)CC1
Show InChI InChI=1S/C30H36Cl2FN3O3/c1-3-14-29(15-4-2)30(21-13-8-17(31)16-23(21)35-28(30)39)24(20-6-5-7-22(32)25(20)33)26(36-29)27(38)34-18-9-11-19(37)12-10-18/h5-8,13,16,18-19,24,26,36-37H,3-4,9-12,14-15H2,1-2H3,(H,34,38)(H,35,39)/t18-,19-,24-,26+,30+/m0/s1
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105n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center and Departments of Internal Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding ...


J Med Chem 57: 10486-98 (2014)


Article DOI: 10.1021/jm501541j
BindingDB Entry DOI: 10.7270/Q2HH6MQK
More data for this
Ligand-Target Pair
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