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Compile Data Set for Download or QSAR

Found 4467 hits with Last Name = 'sun' and Initial = 'd'   
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
Bromodomain-containing protein 3


(Homo sapiens (Human))		BDBM50459819
PNG
(CHEMBL4228445)
Show SMILES CCn1nc(cc1Nc1nc(nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12)C(=O)NC)C1CC1
Show InChI InChI=1S/C26H28N8O3/c1-6-34-20(11-17(32-34)14-7-8-14)29-24-22-15-10-19(36-5)16(21-12(2)33-37-13(21)3)9-18(15)28-23(22)30-25(31-24)26(35)27-4/h9-11,14H,6-8H2,1-5H3,(H,27,35)(H2,28,29,30,31)
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 0.180n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged BRD3 bromodomain 1 (24 to 144 residues) (unknown origin) expressed in ...

J Med Chem 61: 462-481 (2018)


BindingDB Entry DOI: 10.7270/Q2CV4MD0
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))		BDBM50459819
PNG
(CHEMBL4228445)
Show SMILES CCn1nc(cc1Nc1nc(nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12)C(=O)NC)C1CC1
Show InChI InChI=1S/C26H28N8O3/c1-6-34-20(11-17(32-34)14-7-8-14)29-24-22-15-10-19(36-5)16(21-12(2)33-37-13(21)3)9-18(15)28-23(22)30-25(31-24)26(35)27-4/h9-11,14H,6-8H2,1-5H3,(H,27,35)(H2,28,29,30,31)
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 0.210n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged BRD3 bromodomain 2 (306 to 417residues) (unknown origin) expressed in ...

J Med Chem 61: 462-481 (2018)


BindingDB Entry DOI: 10.7270/Q2CV4MD0
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))		BDBM50459819
PNG
(CHEMBL4228445)
Show SMILES CCn1nc(cc1Nc1nc(nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12)C(=O)NC)C1CC1
Show InChI InChI=1S/C26H28N8O3/c1-6-34-20(11-17(32-34)14-7-8-14)29-24-22-15-10-19(36-5)16(21-12(2)33-37-13(21)3)9-18(15)28-23(22)30-25(31-24)26(35)27-4/h9-11,14H,6-8H2,1-5H3,(H,27,35)(H2,28,29,30,31)
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 0.270n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged BRD2 bromodomain 2 (349 to 460 residues) (unknown origin) expressed in...

J Med Chem 61: 462-481 (2018)


BindingDB Entry DOI: 10.7270/Q2CV4MD0
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50499195
PNG
(CHEMBL3735504)
Show SMILES CC(C)(C)C(=O)Nc1ccc2n([C@@H]3CC[C@H](CO)CC3)c(NC(=O)c3cccc(c3)C(F)(F)F)nc2c1
Show InChI InChI=1S/C27H31F3N4O3/c1-26(2,3)24(37)31-19-9-12-22-21(14-19)32-25(34(22)20-10-7-16(15-35)8-11-20)33-23(36)17-5-4-6-18(13-17)27(28,29)30/h4-6,9,12-14,16,20,35H,7-8,10-11,15H2,1-3H3,(H,31,37)(H,32,33,36)/t16-,20+
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 0.340n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA

Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50499203
PNG
(CHEMBL3736036)
Show SMILES OC[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(c2)C(F)(F)F)nc2cc(CN3CCCCC3)ccc12
Show InChI InChI=1S/C28H33F3N4O2/c29-28(30,31)22-6-4-5-21(16-22)26(37)33-27-32-24-15-20(17-34-13-2-1-3-14-34)9-12-25(24)35(27)23-10-7-19(18-36)8-11-23/h4-6,9,12,15-16,19,23,36H,1-3,7-8,10-11,13-14,17-18H2,(H,32,33,37)/t19-,23+
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 0.420n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA

Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))		BDBM50436682
PNG
(CHEMBL2396674)
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]1C[C@@](C)(O)C1
Show InChI InChI=1S/C28H32Cl2FN3O3/c1-26(2,3)13-20-28(17-9-8-14(29)10-19(17)33-25(28)36)21(16-6-5-7-18(30)22(16)31)23(34-20)24(35)32-15-11-27(4,37)12-15/h5-10,15,20-21,23,34,37H,11-13H2,1-4H3,(H,32,35)(H,33,36)/t15-,20-,21-,23+,27+,28+/m0/s1
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 0.440n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 mins by competition assay

J Med Chem 56: 5553-61 (2014)


Article DOI: 10.1021/jm4005708
BindingDB Entry DOI: 10.7270/Q2SJ1N2D
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50499205
PNG
(CHEMBL3734814)
Show SMILES OC[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(c2)C(F)(F)F)nc2ccc(CO)cc12
Show InChI InChI=1S/C23H24F3N3O3/c24-23(25,26)17-3-1-2-16(11-17)21(32)28-22-27-19-9-6-15(13-31)10-20(19)29(22)18-7-4-14(12-30)5-8-18/h1-3,6,9-11,14,18,30-31H,4-5,7-8,12-13H2,(H,27,28,32)/t14-,18+
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 0.480n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA

Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50453769
PNG
(CHEMBL4214978)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)[nH]c4ccc(F)cc34)c21
Show InChI InChI=1S/C25H20FN5O2/c1-11-22(15-7-14(26)5-6-18(15)29-11)24-23-16-9-20(32-4)17(21-12(2)31-33-13(21)3)8-19(16)30-25(23)28-10-27-24/h5-10,29H,1-4H3,(H,27,28,30)
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<0.5n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE...

J Med Chem 60: 3887-3901 (2017)


BindingDB Entry DOI: 10.7270/Q28W3GWN
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50499208
PNG
(CHEMBL3734872)
Show SMILES O[C@H]1CC[C@@H](CC1)n1c(NC(=O)c2cccc(c2)[N+]([O-])=O)nc2cc(CN3CCCC3=O)ccc12
Show InChI InChI=1S/C25H27N5O5/c31-20-9-7-18(8-10-20)29-22-11-6-16(15-28-12-2-5-23(28)32)13-21(22)26-25(29)27-24(33)17-3-1-4-19(14-17)30(34)35/h1,3-4,6,11,13-14,18,20,31H,2,5,7-10,12,15H2,(H,26,27,33)/t18-,20-
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 0.5n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA

Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50366704
PNG
(CHEMBL4166630)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C(C)C)c21
Show InChI InChI=1S/C24H27N7O2/c1-11(2)31-20(8-12(3)29-31)28-24-22-16-10-19(32-7)17(21-13(4)30-33-14(21)5)9-18(16)27-23(22)25-15(6)26-24/h8-11H,1-7H3,(H2,25,26,27,28)
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 0.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell...

J Med Chem 61: 6110-6120 (2018)


BindingDB Entry DOI: 10.7270/Q26M39B1
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50459819
PNG
(CHEMBL4228445)
Show SMILES CCn1nc(cc1Nc1nc(nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12)C(=O)NC)C1CC1
Show InChI InChI=1S/C26H28N8O3/c1-6-34-20(11-17(32-34)14-7-8-14)29-24-22-15-10-19(36-5)16(21-12(2)33-37-13(21)3)9-18(15)28-23(22)30-25(31-24)26(35)27-4/h9-11,14H,6-8H2,1-5H3,(H,27,35)(H2,28,29,30,31)
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 0.5n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) expressed in ...

J Med Chem 61: 462-481 (2018)


BindingDB Entry DOI: 10.7270/Q2CV4MD0
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM179480
PNG
(US9675697, Cpd. No. 68)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3c(C)[nH]c4ccccc34)c21
Show InChI InChI=1S/C26H23N5O2/c1-12-23(16-8-6-7-9-19(16)27-12)25-24-17-11-21(32-5)18(22-13(2)31-33-14(22)3)10-20(17)30-26(24)29-15(4)28-25/h6-11,27H,1-5H3,(H,28,29,30)
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<0.5n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 D...

J Med Chem 60: 3887-3901 (2017)


BindingDB Entry DOI: 10.7270/Q28W3GWN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50453807
PNG
(CHEMBL4211497)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c[nH]c4ccc(F)cc34)c21
Show InChI InChI=1S/C24H18FN5O2/c1-11-21(12(2)32-30-11)16-7-19-15(8-20(16)31-3)22-23(27-10-28-24(22)29-19)17-9-26-18-5-4-13(25)6-14(17)18/h4-10,26H,1-3H3,(H,27,28,29)
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<0.5n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE...

J Med Chem 60: 3887-3901 (2017)


BindingDB Entry DOI: 10.7270/Q28W3GWN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50453810
PNG
(CHEMBL4208405)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)[nH]c4ccccc34)c21
Show InChI InChI=1S/C25H21N5O2/c1-12-22(15-7-5-6-8-18(15)28-12)24-23-16-10-20(31-4)17(21-13(2)30-32-14(21)3)9-19(16)29-25(23)27-11-26-24/h5-11,28H,1-4H3,(H,26,27,29)
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<0.5n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE...

J Med Chem 60: 3887-3901 (2017)


BindingDB Entry DOI: 10.7270/Q28W3GWN
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))		BDBM50436688
PNG
(CHEMBL2398473)
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]1C[C@H](O)C1
Show InChI InChI=1S/C27H30Cl2FN3O3/c1-26(2,3)12-20-27(17-8-7-13(28)9-19(17)32-25(27)36)21(16-5-4-6-18(29)22(16)30)23(33-20)24(35)31-14-10-15(34)11-14/h4-9,14-15,20-21,23,33-34H,10-12H2,1-3H3,(H,31,35)(H,32,36)/t14-,15-,20-,21-,23+,27+/m0/s1
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 0.610n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 mins by competition assay

J Med Chem 56: 5553-61 (2014)


Article DOI: 10.1021/jm4005708
BindingDB Entry DOI: 10.7270/Q2SJ1N2D
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))		BDBM50436681
PNG
(CHEMBL2398479)
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]1C[C@@H](C1)NS(C)(=O)=O
Show InChI InChI=1S/C28H33Cl2FN4O4S/c1-27(2,3)13-21-28(18-9-8-14(29)10-20(18)33-26(28)37)22(17-6-5-7-19(30)23(17)31)24(34-21)25(36)32-15-11-16(12-15)35-40(4,38)39/h5-10,15-16,21-22,24,34-35H,11-13H2,1-4H3,(H,32,36)(H,33,37)/t15-,16-,21-,22-,24+,28+/m0/s1
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 0.620n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 mins by competition assay

J Med Chem 56: 5553-61 (2014)


Article DOI: 10.1021/jm4005708
BindingDB Entry DOI: 10.7270/Q2SJ1N2D
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))		BDBM50436685
PNG
(CHEMBL2398476)
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)C1
Show InChI InChI=1S/C28H32Cl2FN3O3/c1-27(2,3)13-21-28(18-10-7-14(29)11-20(18)33-26(28)37)22(17-5-4-6-19(30)23(17)31)24(34-21)25(36)32-15-8-9-16(35)12-15/h4-7,10-11,15-16,21-22,24,34-35H,8-9,12-13H2,1-3H3,(H,32,36)(H,33,37)/t15-,16-,21-,22-,24+,28+/m0/s1
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 0.620n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 mins by competition assay

J Med Chem 56: 5553-61 (2014)


Article DOI: 10.1021/jm4005708
BindingDB Entry DOI: 10.7270/Q2SJ1N2D
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3 Bromo 2 domain(BRD3 BD2)


(Homo sapiens (Human))		BDBM179480
PNG
(US9675697, Cpd. No. 68)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3c(C)[nH]c4ccccc34)c21
Show InChI InChI=1S/C26H23N5O2/c1-12-23(16-8-6-7-9-19(16)27-12)25-24-17-11-21(32-5)18(22-13(2)31-33-14(22)3)10-20(17)30-26(24)29-15(4)28-25/h6-11,27H,1-5H3,(H,28,29,30)
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US Patent
 0.650 -52.4n/an/an/an/an/an/a25



The Regents of the University of Michigan

US Patent


Assay Description
Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter...

US Patent US9675697 (2017)


BindingDB Entry DOI: 10.7270/Q2CC0XV6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50366716
PNG
(CHEMBL4174669)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4ccccc34)c21
Show InChI InChI=1S/C25H23N7O2/c1-12-21(13(2)34-31-12)17-10-18-16(11-20(17)33-5)22-24(28-18)26-14(3)27-25(22)29-23-15-8-6-7-9-19(15)32(4)30-23/h6-11H,1-5H3,(H2,26,27,28,29,30)
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 0.700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell...

J Med Chem 61: 6110-6120 (2018)


BindingDB Entry DOI: 10.7270/Q26M39B1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50499194
PNG
(CHEMBL3734854)
Show SMILES OC[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(c2)[N+]([O-])=O)nc2cc(CN3CCCCC3)ccc12
Show InChI InChI=1S/C27H33N5O4/c33-18-19-7-10-22(11-8-19)31-25-12-9-20(17-30-13-2-1-3-14-30)15-24(25)28-27(31)29-26(34)21-5-4-6-23(16-21)32(35)36/h4-6,9,12,15-16,19,22,33H,1-3,7-8,10-11,13-14,17-18H2,(H,28,29,34)/t19-,22+
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 0.700n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA

Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50453810
PNG
(CHEMBL4208405)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)[nH]c4ccccc34)c21
Show InChI InChI=1S/C25H21N5O2/c1-12-22(15-7-5-6-8-18(15)28-12)24-23-16-10-20(31-4)17(21-13(2)30-32-14(21)3)9-19(16)29-25(23)27-11-26-24/h5-11,28H,1-4H3,(H,26,27,29)
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 0.700n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 D...

J Med Chem 60: 3887-3901 (2017)


BindingDB Entry DOI: 10.7270/Q28W3GWN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM179480
PNG
(US9675697, Cpd. No. 68)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3c(C)[nH]c4ccccc34)c21
Show InChI InChI=1S/C26H23N5O2/c1-12-23(16-8-6-7-9-19(16)27-12)25-24-17-11-21(32-5)18(22-13(2)31-33-14(22)3)10-20(17)30-26(24)29-15(4)28-25/h6-11,27H,1-5H3,(H,28,29,30)
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 0.800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell...

J Med Chem 61: 6110-6120 (2018)


BindingDB Entry DOI: 10.7270/Q26M39B1
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50366724
PNG
(CHEMBL4172277)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C)c21
Show InChI InChI=1S/C22H23N7O2/c1-10-7-18(29(5)27-10)26-22-20-14-9-17(30-6)15(19-11(2)28-31-12(19)3)8-16(14)25-21(20)23-13(4)24-22/h7-9H,1-6H3,(H2,23,24,25,26)
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 0.800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell...

J Med Chem 61: 6110-6120 (2018)


BindingDB Entry DOI: 10.7270/Q26M39B1
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM179480
PNG
(US9675697, Cpd. No. 68)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3c(C)[nH]c4ccccc34)c21
Show InChI InChI=1S/C26H23N5O2/c1-12-23(16-8-6-7-9-19(16)27-12)25-24-17-11-21(32-5)18(22-13(2)31-33-14(22)3)10-20(17)30-26(24)29-15(4)28-25/h6-11,27H,1-5H3,(H,28,29,30)
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 0.800n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE...

J Med Chem 60: 3887-3901 (2017)


BindingDB Entry DOI: 10.7270/Q28W3GWN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3 Bromo 2 domain(BRD3 BD2)


(Homo sapiens (Human))		BDBM179633
PNG
(US9675697, Cpd. No. 316)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(NC(=O)N4CCN(C)CC4)c4ccccc34)c21
Show InChI InChI=1S/C33H33N7O3/c1-18-29(19(2)43-38-18)25-16-27-24(17-28(25)42-5)30-31(34-20(3)35-32(30)36-27)23-10-11-26(22-9-7-6-8-21(22)23)37-33(41)40-14-12-39(4)13-15-40/h6-11,16-17H,12-15H2,1-5H3,(H,37,41)(H,34,35,36)
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US Patent
 0.820 -51.9n/an/an/an/an/an/a25



The Regents of the University of Michigan

US Patent


Assay Description
Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter...

US Patent US9675697 (2017)


BindingDB Entry DOI: 10.7270/Q2CC0XV6
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))		BDBM50436689
PNG
(CHEMBL2398472)
Show SMILES CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@]11C(=O)Nc2cc(Cl)ccc12)C(=O)NCC[C@H](O)CO
Show InChI InChI=1S/C27H32Cl2FN3O4/c1-26(2,3)12-20-27(17-8-7-14(28)11-19(17)32-25(27)37)21(16-5-4-6-18(29)22(16)30)23(33-20)24(36)31-10-9-15(35)13-34/h4-8,11,15,20-21,23,33-35H,9-10,12-13H2,1-3H3,(H,31,36)(H,32,37)/t15-,20-,21-,23+,27+/m0/s1
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 0.860n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 mins by competition assay

J Med Chem 56: 5553-61 (2014)


Article DOI: 10.1021/jm4005708
BindingDB Entry DOI: 10.7270/Q2SJ1N2D
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))		BDBM50459819
PNG
(CHEMBL4228445)
Show SMILES CCn1nc(cc1Nc1nc(nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12)C(=O)NC)C1CC1
Show InChI InChI=1S/C26H28N8O3/c1-6-34-20(11-17(32-34)14-7-8-14)29-24-22-15-10-19(36-5)16(21-12(2)33-37-13(21)3)9-18(15)28-23(22)30-25(31-24)26(35)27-4/h9-11,14H,6-8H2,1-5H3,(H,27,35)(H2,28,29,30,31)
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 0.900n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged BRD2 bromodomain 1 (72 to 205 residues) (unknown origin) expressed in ...

J Med Chem 61: 462-481 (2018)


BindingDB Entry DOI: 10.7270/Q2CV4MD0
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50453769
PNG
(CHEMBL4214978)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)[nH]c4ccc(F)cc34)c21
Show InChI InChI=1S/C25H20FN5O2/c1-11-22(15-7-14(26)5-6-18(15)29-11)24-23-16-9-20(32-4)17(21-12(2)31-33-13(21)3)8-19(16)30-25(23)28-10-27-24/h5-10,29H,1-4H3,(H,27,28,30)
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 0.900n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 D...

J Med Chem 60: 3887-3901 (2017)


BindingDB Entry DOI: 10.7270/Q28W3GWN
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))		BDBM50436686
PNG
(CHEMBL2398475)
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)C1
Show InChI InChI=1S/C28H32Cl2FN3O3/c1-27(2,3)13-21-28(18-10-7-14(29)11-20(18)33-26(28)37)22(17-5-4-6-19(30)23(17)31)24(34-21)25(36)32-15-8-9-16(35)12-15/h4-7,10-11,15-16,21-22,24,34-35H,8-9,12-13H2,1-3H3,(H,32,36)(H,33,37)/t15-,16+,21-,22-,24+,28+/m0/s1
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 0.940n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 mins by competition assay

J Med Chem 56: 5553-61 (2014)


Article DOI: 10.1021/jm4005708
BindingDB Entry DOI: 10.7270/Q2SJ1N2D
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))		BDBM50436683
PNG
(CHEMBL2398478)
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]1C[C@](C)(O)C1
Show InChI InChI=1S/C28H32Cl2FN3O3/c1-26(2,3)13-20-28(17-9-8-14(29)10-19(17)33-25(28)36)21(16-6-5-7-18(30)22(16)31)23(34-20)24(35)32-15-11-27(4,37)12-15/h5-10,15,20-21,23,34,37H,11-13H2,1-4H3,(H,32,35)(H,33,36)/t15-,20-,21-,23+,27-,28+/m0/s1
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 0.970n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 mins by competition assay

J Med Chem 56: 5553-61 (2014)


Article DOI: 10.1021/jm4005708
BindingDB Entry DOI: 10.7270/Q2SJ1N2D
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50393507
PNG
(CHEMBL2158053)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCCCCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)nn1)c1ccccc1)C(=O)CC(C)C
Show InChI InChI=1S/C54H86N12O7S/c1-37(2)33-48(69)64-32-28-40-26-27-44(66(40)53(72)42(34-64)58-51(70)38(3)55-4)52(71)60-49(39-21-13-11-14-22-39)41-35-65(63-62-41)31-20-10-8-6-5-7-9-18-29-56-46(67)24-15-12-19-30-57-47(68)25-17-16-23-45-50-43(36-74-45)59-54(73)61-50/h11,13-14,21-22,35,37-38,40,42-45,49-50,55H,5-10,12,15-20,23-34,36H2,1-4H3,(H,56,67)(H,57,68)(H,58,70)(H,60,71)(H2,59,61,73)/t38-,40+,42-,43-,44-,45-,49-,50-/m0/s1
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<1n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Competitive inhibition of human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay

J Med Chem 54: 2714-26 (2011)


Article DOI: 10.1021/jm101505d
BindingDB Entry DOI: 10.7270/Q2H70GXK
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))		BDBM50343515
PNG
((3S,6S,1'aS)-6-((S)-2-(Methylamino)propanamido)-N-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCc2cn(CCCCn3cc(nn3)[C@@H](NC(=O)[C@@H]3CC[C@@H]4CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N34)c3ccccc3)nn2)nn1)c1ccccc1
Show InChI InChI=1S/C58H81N17O6/c1-38(59-3)53(76)61-45-26-13-11-24-43-28-30-49(74(43)57(45)80)55(78)63-51(40-19-7-5-8-20-40)47-36-72(69-66-47)32-16-15-23-42-35-71(68-65-42)33-17-18-34-73-37-48(67-70-73)52(41-21-9-6-10-22-41)64-56(79)50-31-29-44-25-12-14-27-46(58(81)75(44)50)62-54(77)39(2)60-4/h5-10,19-22,35-39,43-46,49-52,59-60H,11-18,23-34H2,1-4H3,(H,61,76)(H,62,77)(H,63,78)(H,64,79)/t38-,39-,43-,44-,45-,46-,49-,50-,51-,52-/m0/s1
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 1n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay

J Med Chem 54: 3306-18 (2011)


Article DOI: 10.1021/jm101651b
BindingDB Entry DOI: 10.7270/Q2RJ4JSD
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))		BDBM50343516
PNG
((S,3S,3'S,6S,6'S,1'aS,1'a'S)-N,N'-((1S,1'S)-(1,1'-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCNC(=O)NCCCCn2cc(nn2)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N23)c2ccccc2)nn1)c1ccccc1
Show InChI InChI=1S/C57H82N16O7/c1-37(58-3)51(74)62-43-25-13-11-23-41-27-29-47(72(41)55(43)78)53(76)64-49(39-19-7-5-8-20-39)45-35-70(68-66-45)33-17-15-31-60-57(80)61-32-16-18-34-71-36-46(67-69-71)50(40-21-9-6-10-22-40)65-54(77)48-30-28-42-24-12-14-26-44(56(79)73(42)48)63-52(75)38(2)59-4/h5-10,19-22,35-38,41-44,47-50,58-59H,11-18,23-34H2,1-4H3,(H,62,74)(H,63,75)(H,64,76)(H,65,77)(H2,60,61,80)/t37-,38-,41-,42-,43-,44-,47-,48-,49-,50-/m0/s1
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 1n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay

J Med Chem 54: 3306-18 (2011)


Article DOI: 10.1021/jm101651b
BindingDB Entry DOI: 10.7270/Q2RJ4JSD
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))		BDBM50343517
PNG
((S,3S,3'S,6S,6'S,1'aS,1'a'S)-N,N'-((1S,1'S)-(1,1'-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCCOCCCCCn2cc(nn2)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N23)c2ccccc2)nn1)c1ccccc1
Show InChI InChI=1S/C58H84N14O7/c1-39(59-3)53(73)61-45-27-15-13-25-43-29-31-49(71(43)57(45)77)55(75)63-51(41-21-9-5-10-22-41)47-37-69(67-65-47)33-17-7-19-35-79-36-20-8-18-34-70-38-48(66-68-70)52(42-23-11-6-12-24-42)64-56(76)50-32-30-44-26-14-16-28-46(58(78)72(44)50)62-54(74)40(2)60-4/h5-6,9-12,21-24,37-40,43-46,49-52,59-60H,7-8,13-20,25-36H2,1-4H3,(H,61,73)(H,62,74)(H,63,75)(H,64,76)/t39-,40-,43-,44-,45-,46-,49-,50-,51-,52-/m0/s1
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 1n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay

J Med Chem 54: 3306-18 (2011)


Article DOI: 10.1021/jm101651b
BindingDB Entry DOI: 10.7270/Q2RJ4JSD
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50343518
PNG
((S,3S,3'S,6S,6'S,1'aS,1'a'S)-N,N'-((1S,1'S)-(1,1'-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCc2ccc(CCn3cc(nn3)[C@@H](NC(=O)[C@@H]3CC[C@@H]4CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N34)c3ccccc3)cc2)nn1)c1ccccc1
Show InChI InChI=1S/C58H76N14O6/c1-37(59-3)53(73)61-45-21-13-11-19-43-27-29-49(71(43)57(45)77)55(75)63-51(41-15-7-5-8-16-41)47-35-69(67-65-47)33-31-39-23-25-40(26-24-39)32-34-70-36-48(66-68-70)52(42-17-9-6-10-18-42)64-56(76)50-30-28-44-20-12-14-22-46(58(78)72(44)50)62-54(74)38(2)60-4/h5-10,15-18,23-26,35-38,43-46,49-52,59-60H,11-14,19-22,27-34H2,1-4H3,(H,61,73)(H,62,74)(H,63,75)(H,64,76)/t37-,38-,43-,44-,45-,46-,49-,50-,51-,52-/m0/s1
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 1n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay

J Med Chem 54: 3306-18 (2011)


Article DOI: 10.1021/jm101651b
BindingDB Entry DOI: 10.7270/Q2RJ4JSD
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50343519
PNG
((S,3S,3'S,6S,6'S,1'aS,1'a'S)-N,N'-((1S,1'S)-(1,1'-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCCCc2ccc(CCCCCCn3cc(nn3)[C@@H](NC(=O)[C@@H]3CC[C@@H]4CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N34)c3ccccc3)cc2)nn1)c1ccccc1
Show InChI InChI=1S/C66H92N14O6/c1-45(67-3)61(81)69-53-31-19-17-29-51-37-39-57(79(51)65(53)85)63(83)71-59(49-25-13-9-14-26-49)55-43-77(75-73-55)41-21-7-5-11-23-47-33-35-48(36-34-47)24-12-6-8-22-42-78-44-56(74-76-78)60(50-27-15-10-16-28-50)72-64(84)58-40-38-52-30-18-20-32-54(66(86)80(52)58)70-62(82)46(2)68-4/h9-10,13-16,25-28,33-36,43-46,51-54,57-60,67-68H,5-8,11-12,17-24,29-32,37-42H2,1-4H3,(H,69,81)(H,70,82)(H,71,83)(H,72,84)/t45-,46-,51-,52-,53-,54-,57-,58-,59-,60-/m0/s1
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 1n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay

J Med Chem 54: 3306-18 (2011)


Article DOI: 10.1021/jm101651b
BindingDB Entry DOI: 10.7270/Q2RJ4JSD
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50343515
PNG
((3S,6S,1'aS)-6-((S)-2-(Methylamino)propanamido)-N-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCc2cn(CCCCn3cc(nn3)[C@@H](NC(=O)[C@@H]3CC[C@@H]4CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N34)c3ccccc3)nn2)nn1)c1ccccc1
Show InChI InChI=1S/C58H81N17O6/c1-38(59-3)53(76)61-45-26-13-11-24-43-28-30-49(74(43)57(45)80)55(78)63-51(40-19-7-5-8-20-40)47-36-72(69-66-47)32-16-15-23-42-35-71(68-65-42)33-17-18-34-73-37-48(67-70-73)52(41-21-9-6-10-22-41)64-56(79)50-31-29-44-25-12-14-27-46(58(81)75(44)50)62-54(77)39(2)60-4/h5-10,19-22,35-39,43-46,49-52,59-60H,11-18,23-34H2,1-4H3,(H,61,76)(H,62,77)(H,63,78)(H,64,79)/t38-,39-,43-,44-,45-,46-,49-,50-,51-,52-/m0/s1
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 1n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay

J Med Chem 54: 3306-18 (2011)


Article DOI: 10.1021/jm101651b
BindingDB Entry DOI: 10.7270/Q2RJ4JSD
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50343516
PNG
((S,3S,3'S,6S,6'S,1'aS,1'a'S)-N,N'-((1S,1'S)-(1,1'-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCNC(=O)NCCCCn2cc(nn2)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N23)c2ccccc2)nn1)c1ccccc1
Show InChI InChI=1S/C57H82N16O7/c1-37(58-3)51(74)62-43-25-13-11-23-41-27-29-47(72(41)55(43)78)53(76)64-49(39-19-7-5-8-20-39)45-35-70(68-66-45)33-17-15-31-60-57(80)61-32-16-18-34-71-36-46(67-69-71)50(40-21-9-6-10-22-40)65-54(77)48-30-28-42-24-12-14-26-44(56(79)73(42)48)63-52(75)38(2)59-4/h5-10,19-22,35-38,41-44,47-50,58-59H,11-18,23-34H2,1-4H3,(H,62,74)(H,63,75)(H,64,76)(H,65,77)(H2,60,61,80)/t37-,38-,41-,42-,43-,44-,47-,48-,49-,50-/m0/s1
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 1n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay

J Med Chem 54: 3306-18 (2011)


Article DOI: 10.1021/jm101651b
BindingDB Entry DOI: 10.7270/Q2RJ4JSD
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50343520
PNG
((S,3S,3'S,6S,6'S,1'aS,1'a'S)-N,N'-((1S,1'S)-(1,1'-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCOCCCCOCCn2cc(nn2)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N23)c2ccccc2)nn1)c1ccccc1
Show InChI InChI=1S/C56H80N14O8/c1-37(57-3)51(71)59-43-23-13-11-21-41-25-27-47(69(41)55(43)75)53(73)61-49(39-17-7-5-8-18-39)45-35-67(65-63-45)29-33-77-31-15-16-32-78-34-30-68-36-46(64-66-68)50(40-19-9-6-10-20-40)62-54(74)48-28-26-42-22-12-14-24-44(56(76)70(42)48)60-52(72)38(2)58-4/h5-10,17-20,35-38,41-44,47-50,57-58H,11-16,21-34H2,1-4H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)/t37-,38-,41-,42-,43-,44-,47-,48-,49-,50-/m0/s1
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 1n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay

J Med Chem 54: 3306-18 (2011)


Article DOI: 10.1021/jm101651b
BindingDB Entry DOI: 10.7270/Q2RJ4JSD
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50343521
PNG
((S,3S,3'S,6S,6'S,1'aS,1'a'S)-N,N'-((1S,1'S)-(1,1'-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCc2ccc(CCCn3cc(nn3)[C@@H](NC(=O)[C@@H]3CC[C@@H]4CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N34)c3ccccc3)cc2)nn1)c1ccccc1
Show InChI InChI=1S/C60H80N14O6/c1-39(61-3)55(75)63-47-25-13-11-23-45-31-33-51(73(45)59(47)79)57(77)65-53(43-19-7-5-8-20-43)49-37-71(69-67-49)35-15-17-41-27-29-42(30-28-41)18-16-36-72-38-50(68-70-72)54(44-21-9-6-10-22-44)66-58(78)52-34-32-46-24-12-14-26-48(60(80)74(46)52)64-56(76)40(2)62-4/h5-10,19-22,27-30,37-40,45-48,51-54,61-62H,11-18,23-26,31-36H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)/t39-,40-,45-,46-,47-,48-,51-,52-,53-,54-/m0/s1
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 1n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to human cIAP1 BIR2-BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay

J Med Chem 54: 3306-18 (2011)


Article DOI: 10.1021/jm101651b
BindingDB Entry DOI: 10.7270/Q2RJ4JSD
More data for this
Ligand-Target Pair
MDM2-MDMX


(Homo sapiens (Human))		BDBM50237744
PNG
(CHEMBL4072857)
Show SMILES OC(=O)C12CCC(CC1)(CC2)NC(=O)[C@@H]1NC2(CCCCC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21
Show InChI InChI=1S/C32H34Cl2FN3O4/c33-18-7-8-20-22(17-18)36-27(40)32(20)23(19-5-4-6-21(34)24(19)35)25(37-31(32)9-2-1-3-10-31)26(39)38-30-14-11-29(12-15-30,13-16-30)28(41)42/h4-8,17,23,25,37H,1-3,9-16H2,(H,36,40)(H,38,39)(H,41,42)/t23-,25+,29?,30?,32+/m0/s1
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<1n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits

J Med Chem 60: 2819-2839 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01665
BindingDB Entry DOI: 10.7270/Q25Q4ZCF
More data for this
Ligand-Target Pair
MDM2-MDMX


(Homo sapiens (Human))		BDBM50237765
PNG
(CHEMBL4077687)
Show SMILES OC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@]3([C@H]2c2cccc(Cl)c2F)C(=O)Nc2cc(Cl)ccc32)cc1F
Show InChI InChI=1S/C30H25Cl2F2N3O4/c31-15-7-10-19-22(13-15)36-28(41)30(19)23(18-5-4-6-20(32)24(18)34)25(37-29(30)11-2-1-3-12-29)26(38)35-16-8-9-17(27(39)40)21(33)14-16/h4-10,13-14,23,25,37H,1-3,11-12H2,(H,35,38)(H,36,41)(H,39,40)/t23-,25+,30+/m0/s1
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<1n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence pol...

J Med Chem 60: 2819-2839 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01665
BindingDB Entry DOI: 10.7270/Q25Q4ZCF
More data for this
Ligand-Target Pair
MDM2-MDMX


(Homo sapiens (Human))		BDBM112766
PNG
(US8629141, 36)
Show SMILES OC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@]3([C@H]2c2cccc(Cl)c2F)C(=O)Nc2cc(Cl)ccc32)cn1
Show InChI InChI=1S/C29H25Cl2FN4O4/c30-15-7-9-18-21(13-15)35-27(40)29(18)22(17-5-4-6-19(31)23(17)32)24(36-28(29)11-2-1-3-12-28)25(37)34-16-8-10-20(26(38)39)33-14-16/h4-10,13-14,22,24,36H,1-3,11-12H2,(H,34,37)(H,35,40)(H,38,39)/t22-,24+,29+/m0/s1
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 1n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence pol...

J Med Chem 60: 2819-2839 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01665
BindingDB Entry DOI: 10.7270/Q25Q4ZCF
More data for this
Ligand-Target Pair
MDM2-MDMX


(Homo sapiens (Human))		BDBM50237738
PNG
(CHEMBL4064867)
Show SMILES CN1[C@H]([C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc23)C11CCCCC1)C(=O)NC12CCC(CC1)(CC2)C(O)=O
Show InChI InChI=1S/C33H36Cl2FN3O4/c1-39-26(27(40)38-31-15-12-30(13-16-31,14-17-31)29(42)43)24(20-6-5-7-22(35)25(20)36)33(32(39)10-3-2-4-11-32)21-9-8-19(34)18-23(21)37-28(33)41/h5-9,18,24,26H,2-4,10-17H2,1H3,(H,37,41)(H,38,40)(H,42,43)/t24-,26+,30?,31?,33+/m0/s1
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<1n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V1a receptor

J Med Chem 60: 2819-2839 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01665
BindingDB Entry DOI: 10.7270/Q25Q4ZCF
More data for this
Ligand-Target Pair
MDM2-MDMX


(Homo sapiens (Human))		BDBM50237750
PNG
(CHEMBL4093562)
Show SMILES OC(=O)C12CC(C1)(C2)NC(=O)[C@@H]1NC2(CCCCC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21
Show InChI InChI=1S/C29H28Cl2FN3O4/c30-15-7-8-17-19(11-15)33-24(37)29(17)20(16-5-4-6-18(31)21(16)32)22(34-28(29)9-2-1-3-10-28)23(36)35-27-12-26(13-27,14-27)25(38)39/h4-8,11,20,22,34H,1-3,9-10,12-14H2,(H,33,37)(H,35,36)(H,38,39)/t20-,22+,26?,27?,29+/m0/s1
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<1n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V1a receptor

J Med Chem 60: 2819-2839 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01665
BindingDB Entry DOI: 10.7270/Q25Q4ZCF
More data for this
Ligand-Target Pair
MDM2-MDMX


(Homo sapiens (Human))		BDBM112759
PNG
(US8629141, 29)
Show SMILES OC(=O)c1ccc(CNC(=O)[C@@H]2NC3(CCCCC3)[C@]3([C@H]2c2cccc(Cl)c2F)C(=O)Nc2cc(Cl)ccc32)cc1
Show InChI InChI=1S/C31H28Cl2FN3O4/c32-19-11-12-21-23(15-19)36-29(41)31(21)24(20-5-4-6-22(33)25(20)34)26(37-30(31)13-2-1-3-14-30)27(38)35-16-17-7-9-18(10-8-17)28(39)40/h4-12,15,24,26,37H,1-3,13-14,16H2,(H,35,38)(H,36,41)(H,39,40)/t24-,26+,31+/m0/s1
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<1n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence pol...

J Med Chem 60: 2819-2839 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01665
BindingDB Entry DOI: 10.7270/Q25Q4ZCF
More data for this
Ligand-Target Pair
MDM2-MDMX


(Homo sapiens (Human))		BDBM112757
PNG
(US8629141, 27)
Show SMILES OC(=O)CCCNC(=O)[C@@H]1NC2(CCCCC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21
Show InChI InChI=1S/C27H28Cl2FN3O4/c28-15-9-10-17-19(14-15)32-25(37)27(17)21(16-6-4-7-18(29)22(16)30)23(24(36)31-13-5-8-20(34)35)33-26(27)11-2-1-3-12-26/h4,6-7,9-10,14,21,23,33H,1-3,5,8,11-13H2,(H,31,36)(H,32,37)(H,34,35)/t21-,23+,27+/m0/s1
PDB
MMDB

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<1n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence pol...

J Med Chem 60: 2819-2839 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01665
BindingDB Entry DOI: 10.7270/Q25Q4ZCF
More data for this
Ligand-Target Pair
MDM2-MDMX


(Homo sapiens (Human))		BDBM112761
PNG
(US8629141, 31)
Show SMILES COc1cc(ccc1NC(=O)[C@@H]1NC2(CCCCC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21)C(O)=O
Show InChI InChI=1S/C31H28Cl2FN3O5/c1-42-23-14-16(28(39)40)8-11-21(23)35-27(38)26-24(18-6-5-7-20(33)25(18)34)31(30(37-26)12-3-2-4-13-30)19-10-9-17(32)15-22(19)36-29(31)41/h5-11,14-15,24,26,37H,2-4,12-13H2,1H3,(H,35,38)(H,36,41)(H,39,40)/t24-,26+,31+/m0/s1
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MMDB

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<1n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence pol...

J Med Chem 60: 2819-2839 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01665
BindingDB Entry DOI: 10.7270/Q25Q4ZCF
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50459819
PNG
(CHEMBL4228445)
Show SMILES CCn1nc(cc1Nc1nc(nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12)C(=O)NC)C1CC1
Show InChI InChI=1S/C26H28N8O3/c1-6-34-20(11-17(32-34)14-7-8-14)29-24-22-15-10-19(36-5)16(21-12(2)33-37-13(21)3)9-18(15)28-23(22)30-25(31-24)26(35)27-4/h9-11,14H,6-8H2,1-5H3,(H,27,35)(H2,28,29,30,31)
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 1n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) (unknown origin) expressed in...

J Med Chem 61: 462-481 (2018)


BindingDB Entry DOI: 10.7270/Q2CV4MD0
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3 Bromo 2 domain(BRD3 BD2)


(Homo sapiens (Human))		BDBM179574
PNG
(US9675697, Cpd. No. 212)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc([nH]c3C(C)C)C(=O)NC3CCN(CC3)C3CCOCC3)c21
Show InChI InChI=1S/C35H43N7O4/c1-18(2)32-26(16-28(39-32)35(43)38-22-7-11-42(12-8-22)23-9-13-45-14-10-23)33-31-24-17-29(44-6)25(30-19(3)41-46-20(30)4)15-27(24)40-34(31)37-21(5)36-33/h15-18,22-23,39H,7-14H2,1-6H3,(H,38,43)(H,36,37,40)
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US Patent
 1 -51.4n/an/an/an/an/an/a25



The Regents of the University of Michigan

US Patent


Assay Description
Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter...

US Patent US9675697 (2017)


BindingDB Entry DOI: 10.7270/Q2CC0XV6
More data for this
Ligand-Target Pair
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