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Compile Data Set for Download or QSAR

Found 3565 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
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 |r,wU:33.38,17.19,8.8,31.34,5.4,wD:33.37,7.31,(42.41,-31.09,;41.21,-30.13,;41.45,-28.61,;42.69,-29.73,;39.78,-30.69,;38.58,-29.72,;38.65,-28.19,;37.21,-27.64,;36.25,-28.84,;34.91,-28.07,;33.58,-28.84,;32.23,-28.08,;32.23,-26.52,;33.57,-25.75,;33.56,-24.21,;34.91,-26.52,;34.9,-24.97,;37.09,-30.13,;38,-31.39,;39.54,-31.39,;37.09,-32.64,;35.61,-32.16,;34.28,-32.93,;32.95,-32.16,;31.61,-32.93,;32.95,-30.62,;34.28,-29.85,;35.61,-30.61,;37.21,-26.1,;35.88,-25.33,;38.55,-25.33,;40.09,-25.32,;41.18,-24.24,;42.26,-25.32,;43.59,-24.55,;43.6,-26.09,;41.19,-26.42,)|
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
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 |r,wU:17.19,8.8,31.34,5.4,wD:7.31,33.37,(42.17,-8.02,;40.97,-7.05,;41.2,-5.53,;42.45,-6.65,;39.53,-7.61,;38.33,-6.65,;38.41,-5.11,;36.97,-4.56,;36.01,-5.76,;34.66,-4.99,;33.33,-5.77,;31.99,-5.01,;31.98,-3.45,;33.32,-2.67,;33.32,-1.13,;34.66,-3.44,;34.66,-1.9,;36.85,-7.05,;37.76,-8.31,;39.3,-8.31,;36.85,-9.57,;35.37,-9.09,;34.04,-9.86,;32.71,-9.09,;31.37,-9.86,;32.71,-7.54,;34.04,-6.77,;35.37,-7.54,;36.97,-3.02,;35.64,-2.25,;38.31,-2.26,;39.64,-3.03,;41.12,-2.65,;41.52,-4.14,;42.85,-4.91,;40.03,-4.53,)|
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 |r,wU:17.19,8.8,31.34,5.4,wD:7.31,33.39,(12.69,-41.86,;11.49,-40.9,;11.72,-39.38,;12.96,-40.5,;10.05,-41.46,;8.85,-40.49,;8.93,-38.96,;7.48,-38.41,;6.52,-39.61,;5.18,-38.84,;3.85,-39.62,;2.51,-38.85,;2.5,-37.3,;3.84,-36.52,;3.84,-34.98,;5.18,-37.29,;5.17,-35.74,;7.37,-40.9,;8.28,-42.16,;9.82,-42.16,;7.36,-43.41,;5.89,-42.93,;4.56,-43.71,;3.22,-42.93,;1.89,-43.7,;3.22,-41.39,;4.55,-40.62,;5.89,-41.38,;7.49,-36.87,;6.16,-36.1,;8.83,-36.11,;10.16,-36.88,;11.64,-36.5,;12.03,-37.98,;10.54,-38.38,;13.36,-38.76,;14.7,-37.99,;14.71,-36.45,;16.24,-37.99,;15.47,-39.33,)|
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 |r|
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 |(-1.5,3.22,;-2.13,1.81,;-1.36,.48,;.18,.48,;.95,-.85,;.18,-2.19,;-1.36,-2.19,;-2.13,-.85,;-3.67,-.85,;-4.57,-2.1,;-4.18,-3.59,;-6.04,-1.62,;-6.04,-.08,;-4.57,.39,;-4.18,1.88,;1.21,-3.33,;2.62,-2.71,;4.03,-3.33,;5.27,-2.43,;6.68,-3.05,;5.11,-.9,;3.7,-.27,;3.31,1.22,;2.06,2.12,;.57,1.72,;2.54,3.59,;4.08,3.59,;5.11,4.73,;6.61,4.41,;7.09,2.95,;6.06,1.8,;4.55,2.12,;2.46,-1.17,)|
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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0.650 -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 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 |(-1.5,3.22,;-2.13,1.81,;-1.36,.48,;.18,.48,;.95,-.85,;.18,-2.19,;-1.36,-2.19,;-2.13,-.85,;-3.67,-.85,;-4.57,-2.1,;-4.18,-3.59,;-6.04,-1.62,;-6.04,-.08,;-4.57,.39,;-4.18,1.88,;1.21,-3.33,;2.62,-2.71,;4.03,-3.33,;5.27,-2.43,;6.68,-3.05,;5.11,-.9,;3.7,-.27,;3.54,1.26,;2.14,1.89,;1.97,3.42,;3.22,4.33,;3.06,5.86,;1.65,6.48,;.41,5.58,;1.49,8.01,;2.74,8.92,;2.58,10.45,;1.17,11.08,;1.01,12.61,;-.08,10.17,;.09,8.64,;4.63,3.7,;5.87,4.6,;7.28,3.98,;7.44,2.45,;6.2,1.54,;4.79,2.17,;2.46,-1.17,)|
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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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 |r|
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
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 |r|
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 |r,wU:33.37,17.19,8.8,31.34,5.4,wD:33.38,7.31,(28.66,-31.03,;27.45,-30.07,;27.69,-28.55,;28.93,-29.66,;26.02,-30.63,;24.82,-29.66,;24.89,-28.12,;23.45,-27.58,;22.49,-28.78,;21.15,-28.01,;19.82,-28.78,;18.48,-28.02,;18.47,-26.46,;19.81,-25.69,;19.81,-24.15,;21.15,-26.46,;21.14,-24.91,;23.33,-30.07,;24.24,-31.33,;25.78,-31.33,;23.33,-32.58,;21.86,-32.1,;20.52,-32.87,;19.19,-32.1,;17.86,-32.87,;19.19,-30.56,;20.52,-29.79,;21.86,-30.55,;23.46,-26.04,;22.13,-25.26,;24.79,-25.27,;26.33,-25.26,;27.42,-24.18,;28.5,-25.26,;29.83,-24.48,;29.84,-26.02,;27.43,-26.36,)|
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
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 |(-1.5,3.22,;-2.13,1.81,;-1.36,.48,;.18,.48,;.95,-.85,;.18,-2.19,;-1.36,-2.19,;-2.13,-.85,;-3.67,-.85,;-4.57,-2.1,;-4.18,-3.59,;-6.04,-1.62,;-6.04,-.08,;-4.57,.39,;-4.18,1.88,;1.21,-3.33,;2.62,-2.71,;4.03,-3.33,;5.27,-2.43,;6.68,-3.05,;5.11,-.9,;3.7,-.27,;3.31,1.22,;2.06,2.12,;2.54,3.59,;4.08,3.59,;4.55,2.12,;6.04,1.72,;6.44,.24,;7.13,2.81,;1.63,4.83,;.1,4.67,;2.26,6.24,;1.35,7.49,;1.98,8.89,;1.07,10.14,;-.46,9.98,;-1.09,8.57,;-.18,7.33,;-1.36,11.22,;-.74,12.63,;-1.64,13.88,;-3.17,13.72,;-3.8,12.31,;-2.9,11.06,;2.46,-1.17,)|
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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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
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 |r|
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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<1n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center

Curated by ChEMBL




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 |r|
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
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<1n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center

Curated by ChEMBL




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))
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 |r|
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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))
BDBM50237766
PNG
(CHEMBL4085815)
Show SMILES CS(=O)(=O)NC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@]3([C@H]2c2cccc(Cl)c2F)C(=O)Nc2cc(Cl)ccc32)cc1 |r|
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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 recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2


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))
BDBM50237745
PNG
(CHEMBL4064790)
Show SMILES CC1(C)CCC2(CC1)N[C@H]([C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc12)C(=O)N[C@H]1CC[C@H](O)CC1 |r,wU:19.22,10.11,33.37,wD:9.34,36.41,(71.57,-7.52,;70.08,-7.92,;71.18,-9.01,;68.99,-9.01,;67.52,-8.61,;67.12,-7.13,;68.2,-6.04,;69.69,-6.44,;67.2,-5.6,;65.76,-5.05,;64.7,-6.28,;63.36,-4.76,;63.06,-3.24,;61.61,-2.75,;60.45,-3.75,;60.74,-5.27,;59.58,-6.28,;62.2,-5.77,;63.88,-6.76,;65.64,-7.54,;66.55,-8.79,;67.96,-9.95,;65.65,-10.05,;64.17,-9.58,;62.83,-10.35,;61.5,-9.58,;60.16,-10.35,;61.5,-8.04,;62.83,-7.27,;64.16,-8.03,;65.35,-3.57,;63.87,-3.17,;66.44,-2.47,;67.93,-2.87,;69,-1.77,;70.49,-2.17,;70.89,-3.66,;72.38,-4.05,;69.8,-4.74,;68.32,-4.35,)|
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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))
BDBM50237763
PNG
(CHEMBL4084366)
Show SMILES OC(=O)[C@H]1C[C@@H](C1)NC(=O)[C@@H]1NC2(CCCCC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21 |r,wU:18.31,19.22,5.7,wD:10.10,3.2,(15.44,-35.61,;15.03,-34.13,;16.12,-33.04,;13.55,-33.74,;12.87,-32.36,;11.49,-33.04,;12.17,-34.42,;10.03,-32.55,;8.88,-33.57,;7.45,-33,;9.26,-35.06,;10.7,-35.61,;10.62,-37.14,;11.02,-38.62,;12.5,-39.02,;13.59,-37.94,;13.19,-36.45,;11.7,-36.05,;9.14,-37.55,;8.2,-36.29,;6.86,-34.77,;6.56,-33.25,;5.11,-32.75,;3.95,-33.76,;4.24,-35.28,;3.08,-36.29,;5.7,-35.78,;7.38,-36.76,;10.05,-38.8,;11.46,-39.96,;9.15,-40.06,;7.67,-39.59,;6.33,-40.36,;5,-39.59,;3.66,-40.36,;5,-38.05,;6.33,-37.28,;7.66,-38.04,)|
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<1n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center

Curated by ChEMBL




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
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM112773
PNG
(US8629141, 43)
Show SMILES OC(=O)c1cccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@]3([C@H]2c2cccc(Cl)c2F)C(=O)Nc2cc(Cl)ccc32)c1 |r|
Show InChI InChI=1S/C30H26Cl2FN3O4/c31-17-10-11-20-22(15-17)35-28(40)30(20)23(19-8-5-9-21(32)24(19)33)25(36-29(30)12-2-1-3-13-29)26(37)34-18-7-4-6-16(14-18)27(38)39/h4-11,14-15,23,25,36H,1-3,12-13H2,(H,34,37)(H,35,40)(H,38,39)/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




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
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50236827
PNG
(CHEMBL4066694)
Show SMILES COc1cc(NC(=O)[C@@H]2NC3(CCCCC3)[C@]3([C@H]2c2cccc(Cl)c2F)C(=O)Nc2cc(Cl)ccc32)ccc1C(O)=O |r|
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<1n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center

Curated by ChEMBL




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
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 |r|
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
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 |r|
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 |r|
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 |r|
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 |r|
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 |r|
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 |r|
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 |r|
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 |r|
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 |r|
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
MDM2-MDMX


(Homo sapiens (Human))
BDBM50237764
PNG
(CHEMBL4060006)
Show SMILES CN1[C@H]([C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc23)C11CCCCC1)c1nc(CC(O)=O)cs1 |r|
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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))
BDBM50237734
PNG
(CHEMBL4098834)
Show SMILES CS(=O)(=O)NC(=O)C12CCC(CC1)(CC2)NC(=O)[C@@H]1NC2(CCCCC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21 |r|
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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 recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2


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))
BDBM50237739
PNG
(CHEMBL4091801)
Show SMILES CCN1[C@H]([C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc23)C11CCCCC1)C(=O)NC12CCC(CC1)(CC2)C(O)=O |r|
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<1n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center

Curated by ChEMBL




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))
BDBM50237759
PNG
(CHEMBL4064410)
Show SMILES OC(=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 |r,wU:20.33,21.24,6.9,wD:12.12,3.2,(33.7,-7.1,;33.4,-5.59,;34.56,-4.57,;31.94,-5.09,;31.64,-3.58,;30.18,-3.08,;29.04,-4.09,;29.33,-5.61,;30.78,-6.1,;27.58,-3.6,;26.42,-4.62,;24.99,-4.05,;26.8,-6.11,;28.24,-6.65,;28.17,-8.19,;28.56,-9.67,;30.04,-10.07,;31.13,-8.99,;30.73,-7.5,;29.25,-7.1,;26.68,-8.6,;25.75,-7.34,;24.41,-5.82,;24.11,-4.3,;22.65,-3.8,;21.49,-4.81,;21.79,-6.33,;20.62,-7.34,;23.24,-6.83,;24.93,-7.81,;27.6,-9.85,;29,-11.01,;26.69,-11.11,;25.22,-10.64,;23.87,-11.41,;22.54,-10.64,;21.21,-11.41,;22.54,-9.1,;23.87,-8.33,;25.21,-9.09,)|
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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))
BDBM50237768
PNG
(CHEMBL4063804)
Show SMILES CN1[C@H]([C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc23)C11CCCCC1)c1nc(cs1)C(O)=O |r|
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1n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center

Curated by ChEMBL




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))
BDBM50237747
PNG
(CHEMBL4083298)
Show SMILES CC1(C)CCC2(CC1)N[C@H]([C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc12)C(=O)Nc1ccc(cc1)C(O)=O |r|
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<1n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center

Curated by ChEMBL


Assay Description
Evaluated for accumulation of cAMP in transfected HEK293 cells expressing human vasopressin V2 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))
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 |r|
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<1n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center

Curated by ChEMBL




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 |r|
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




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 |r|
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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 |r|
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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 |r|
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




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
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248569
PNG
((1-(((R)-3-methyl-4-(4-((S)-1,1,1-trifluoro-2-hydr...)
Show SMILES C[C@@H]1CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 using variable cofactor NADPH concentration by Lineweaver burk plot


Bioorg Med Chem 16: 8922-31 (2008)


Article DOI: 10.1016/j.bmc.2008.08.065
BindingDB Entry DOI: 10.7270/Q22F7N8T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50436687
PNG
(CHEMBL2398474)
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 |r,wU:17.19,8.8,31.34,5.4,33.37,wD:7.31,(13.04,-18.98,;11.84,-18.02,;12.07,-16.5,;13.31,-17.62,;10.4,-18.58,;9.2,-17.61,;9.28,-16.08,;7.83,-15.53,;6.87,-16.73,;5.53,-15.96,;4.2,-16.73,;2.86,-15.97,;2.85,-14.41,;4.19,-13.64,;4.19,-12.1,;5.53,-14.41,;5.52,-12.86,;7.72,-18.02,;8.63,-19.28,;10.17,-19.28,;7.71,-20.53,;6.24,-20.05,;4.91,-20.82,;3.57,-20.05,;2.24,-20.82,;3.57,-18.51,;4.9,-17.74,;6.24,-18.5,;7.84,-13.99,;6.51,-13.22,;9.18,-13.22,;10.51,-14,;10.89,-15.5,;12.38,-15.1,;13.71,-15.88,;11.99,-13.62,)|
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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1.10n/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))
BDBM179638
PNG
(US9675697, Cpd. No. 319)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(cc(c3)C(C)(C)C)C(=O)NC3CCN(C)CC3)c21 |(-1.5,3.22,;-2.13,1.81,;-1.36,.48,;.18,.48,;.95,-.85,;.18,-2.19,;-1.36,-2.19,;-2.13,-.85,;-3.67,-.85,;-4.57,-2.1,;-4.18,-3.59,;-6.04,-1.62,;-6.04,-.08,;-4.57,.39,;-4.18,1.88,;1.21,-3.33,;2.62,-2.71,;4.03,-3.33,;5.27,-2.43,;6.68,-3.05,;5.11,-.9,;3.7,-.27,;3.54,1.26,;4.79,2.17,;4.63,3.7,;3.22,4.33,;1.97,3.42,;2.14,1.89,;.57,4.05,;-.97,4.08,;.9,5.55,;.23,2.54,;5.87,4.6,;5.71,6.14,;7.28,3.98,;8.53,4.88,;9.93,4.26,;11.18,5.16,;11.02,6.69,;12.26,7.6,;9.61,7.32,;8.37,6.41,;2.46,-1.17,)|
Show InChI InChI=1S/C34H40N6O3/c1-18-29(19(2)43-39-18)26-16-27-25(17-28(26)42-8)30-31(35-20(3)36-32(30)38-27)21-13-22(15-23(14-21)34(4,5)6)33(41)37-24-9-11-40(7)12-10-24/h13-17,24H,9-12H2,1-8H3,(H,37,41)(H,35,36,38)
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1.10 -51.1n/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
MDM2-MDMX


(Homo sapiens (Human))
BDBM50237752
PNG
(CHEMBL4095706)
Show SMILES OC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@]3([C@H]2c2cccc(Cl)c2F)C(=O)Nc2cc(Cl)ccc32)c(F)c1 |r|
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1.20n/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
Bromodomain-containing protein 3 Bromo 2 domain(BRD3 BD2)


(Homo sapiens (Human))
BDBM179493
PNG
(US9675697, Cpd. No. 211)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc([nH]c3C(C)C)C(=O)NC3CCN(C)CC3)c21 |(-1.5,3.22,;-2.13,1.81,;-1.36,.48,;.18,.48,;.95,-.85,;.18,-2.19,;-1.36,-2.19,;-2.13,-.85,;-3.67,-.85,;-4.57,-2.1,;-4.18,-3.59,;-6.04,-1.62,;-6.04,-.08,;-4.57,.39,;-4.18,1.88,;1.21,-3.33,;2.62,-2.71,;4.03,-3.33,;5.27,-2.43,;6.68,-3.05,;5.11,-.9,;3.7,-.27,;3.31,1.22,;2.06,2.12,;2.54,3.59,;4.08,3.59,;4.55,2.12,;6.04,1.72,;6.44,.24,;7.13,2.81,;1.63,4.83,;.1,4.67,;2.26,6.24,;1.35,7.49,;1.98,8.89,;1.07,10.14,;-.46,9.98,;-1.36,11.22,;-1.09,8.57,;-.18,7.33,;2.46,-1.17,)|
Show InChI InChI=1S/C31H37N7O3/c1-15(2)28-22(13-24(35-28)31(39)34-19-8-10-38(6)11-9-19)29-27-20-14-25(40-7)21(26-16(3)37-41-17(26)4)12-23(20)36-30(27)33-18(5)32-29/h12-15,19,35H,8-11H2,1-7H3,(H,34,39)(H,32,33,36)
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1.20 -50.9n/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
Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3)


(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 |r|
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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1.20n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to human cIAP2 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
Bromodomain-containing protein 3 Bromo 2 domain(BRD3 BD2)


(Homo sapiens (Human))
BDBM179491
PNG
(US9675697, Cpd. No. 197)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)NC4CCN(CC4)C4COC4)c4ccccc34)c21 |(-1.5,3.22,;-2.13,1.81,;-1.36,.48,;.18,.48,;.95,-.85,;.18,-2.19,;-1.36,-2.19,;-2.13,-.85,;-3.67,-.85,;-4.57,-2.1,;-4.18,-3.59,;-6.04,-1.62,;-6.04,-.08,;-4.57,.39,;-4.18,1.88,;1.21,-3.33,;2.62,-2.71,;4.03,-3.33,;5.27,-2.43,;6.68,-3.05,;5.11,-.9,;3.7,-.27,;3.54,1.26,;2.14,1.89,;1.97,3.42,;3.22,4.33,;3.06,5.86,;4.31,6.76,;1.65,6.48,;1.49,8.01,;2.74,8.92,;2.58,10.45,;1.17,11.08,;-.08,10.17,;.09,8.64,;1.01,12.61,;-.24,13.51,;.64,14.83,;1.91,13.86,;4.63,3.7,;5.87,4.6,;7.28,3.98,;7.44,2.45,;6.2,1.54,;4.79,2.17,;2.46,-1.17,)|
Show InChI InChI=1S/C36H36N6O4/c1-19-32(20(2)46-41-19)29-15-30-28(16-31(29)44-4)33-34(37-21(3)38-35(33)40-30)26-9-10-27(25-8-6-5-7-24(25)26)36(43)39-22-11-13-42(14-12-22)23-17-45-18-23/h5-10,15-16,22-23H,11-14,17-18H2,1-4H3,(H,39,43)(H,37,38,40)
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1.30 -50.7n/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
MDM2-MDMX


(Homo sapiens (Human))
BDBM50237741
PNG
(CHEMBL4071840)
Show SMILES OC(=O)C12CCC(CC1)(CC2)NC(=O)[C@@H]1NC2(CCC(F)(F)CC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21 |r|
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1.30n/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
Bromodomain-containing protein 3 Bromo 2 domain(BRD3 BD2)


(Homo sapiens (Human))
BDBM179492
PNG
(US9675697, Cpd. No. 207)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)N4CCN(C)CC4)c4ccccc34)c21 |(-1.5,3.22,;-2.13,1.81,;-1.36,.48,;.18,.48,;.95,-.85,;.18,-2.19,;-1.36,-2.19,;-2.13,-.85,;-3.67,-.85,;-4.57,-2.1,;-4.18,-3.59,;-6.04,-1.62,;-6.04,-.08,;-4.57,.39,;-4.18,1.88,;1.21,-3.33,;2.62,-2.71,;4.03,-3.33,;5.27,-2.43,;6.68,-3.05,;5.11,-.9,;3.7,-.27,;3.54,1.26,;2.14,1.89,;1.97,3.42,;3.22,4.33,;3.06,5.86,;4.31,6.76,;1.65,6.48,;1.49,8.01,;.08,8.64,;-1.16,7.74,;-2.57,8.36,;-1,6.2,;.41,5.58,;4.63,3.7,;5.87,4.6,;7.28,3.98,;7.44,2.45,;6.2,1.54,;4.79,2.17,;2.46,-1.17,)|
Show InChI InChI=1S/C33H32N6O3/c1-18-29(19(2)42-37-18)26-16-27-25(17-28(26)41-5)30-31(34-20(3)35-32(30)36-27)23-10-11-24(22-9-7-6-8-21(22)23)33(40)39-14-12-38(4)13-15-39/h6-11,16-17H,12-15H2,1-5H3,(H,34,35,36)
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1.30 -50.7n/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 3 Bromo 2 domain(BRD3 BD2)


(Homo sapiens (Human))
BDBM179490
PNG
(US9675697, Cpd. No. 196)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)NC4CCN(C)CC4)c4ccccc34)c21 |(-1.5,3.22,;-2.13,1.81,;-1.36,.48,;.18,.48,;.95,-.85,;.18,-2.19,;-1.36,-2.19,;-2.13,-.85,;-3.67,-.85,;-4.57,-2.1,;-4.18,-3.59,;-6.04,-1.62,;-6.04,-.08,;-4.57,.39,;-4.18,1.88,;1.21,-3.33,;2.62,-2.71,;4.03,-3.33,;5.27,-2.43,;6.68,-3.05,;5.11,-.9,;3.7,-.27,;3.54,1.26,;2.14,1.89,;1.97,3.42,;3.22,4.33,;3.06,5.86,;4.31,6.76,;1.65,6.48,;1.49,8.01,;2.74,8.92,;2.58,10.45,;1.17,11.08,;1.01,12.61,;-.08,10.17,;.09,8.64,;4.63,3.7,;5.87,4.6,;7.28,3.98,;7.44,2.45,;6.2,1.54,;4.79,2.17,;2.46,-1.17,)|
Show InChI InChI=1S/C34H34N6O3/c1-18-30(19(2)43-39-18)27-16-28-26(17-29(27)42-5)31-32(35-20(3)36-33(31)38-28)24-10-11-25(23-9-7-6-8-22(23)24)34(41)37-21-12-14-40(4)15-13-21/h6-11,16-17,21H,12-15H2,1-5H3,(H,37,41)(H,35,36,38)
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1.40 -50.5n/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
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 |r|
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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1.5n/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
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