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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'E3 ubiquitin-protein ligase Mdm2' and Ligand = 'BDBM50433560'   
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))
BDBM50433560
PNG
(CHEMBL2381409)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@](C)(CCCCCC\C=C/CCC[C@](C)(NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(C)=O)[C@@H](C)O |r,wU:138.147,123.132,110.114,148.153,34.36,8.8,63.78,79.81,50.52,wD:132.138,114.123,99.110,50.98,42.44,20.20,4.3,68.70,88.90,63.65,c:60,(47.02,-30.4,;47.02,-28.86,;48.37,-28.09,;45.69,-28.09,;45.69,-26.55,;44.35,-25.77,;43.01,-26.55,;43.01,-28.09,;41.68,-25.77,;41.68,-24.23,;43.01,-23.46,;44.34,-24.23,;45.68,-23.46,;45.68,-21.92,;47.01,-21.15,;47.01,-19.61,;48.35,-21.92,;40.33,-26.55,;39,-25.77,;39,-24.23,;37.66,-26.55,;37.66,-28.09,;39,-28.86,;40.41,-28.24,;41.44,-29.39,;40.67,-30.73,;41.14,-32.2,;40.1,-33.35,;38.6,-33.02,;38.12,-31.55,;39.15,-30.41,;36.32,-25.77,;34.98,-26.55,;34.98,-28.09,;33.64,-25.77,;33.64,-24.23,;34.98,-23.45,;34.98,-21.91,;36.32,-24.23,;32.31,-26.55,;30.96,-25.77,;30.96,-24.23,;29.63,-26.55,;29.63,-28.09,;30.96,-28.86,;32.31,-28.09,;30.96,-30.4,;28.29,-25.77,;26.96,-26.55,;26.96,-28.09,;25.61,-25.77,;24.27,-25,;25.61,-24.23,;26.94,-23.46,;26.94,-21.92,;28.27,-21.14,;28.27,-19.6,;29.6,-18.83,;29.6,-17.29,;30.93,-16.52,;48.34,-18.84,;49.68,-19.61,;49.69,-21.15,;51.02,-21.91,;52.35,-22.68,;51.03,-23.45,;49.7,-24.23,;48.36,-23.46,;49.7,-25.77,;51.04,-26.53,;51.04,-28.07,;52.38,-28.84,;49.71,-28.85,;48.37,-26.55,;47.02,-25.77,;47.02,-24.23,;52.35,-21.14,;53.69,-21.9,;52.35,-19.6,;53.68,-18.82,;53.67,-17.28,;55,-16.51,;55,-14.97,;53.66,-14.2,;56.33,-14.2,;55.02,-19.59,;55.02,-21.13,;56.35,-18.81,;57.68,-19.58,;57.69,-21.12,;59.02,-21.89,;60.36,-21.11,;59.03,-23.43,;59.01,-18.81,;60.35,-19.57,;59.01,-17.27,;24.28,-26.55,;22.94,-25.77,;22.94,-24.23,;21.6,-26.55,;21.6,-28.09,;22.94,-28.86,;24.27,-28.09,;25.62,-28.87,;25.61,-30.41,;24.28,-31.18,;22.94,-30.41,;20.27,-25.77,;18.92,-26.55,;18.92,-28.09,;17.59,-25.77,;16.25,-26.55,;14.91,-25.77,;14.91,-24.23,;13.58,-26.55,;13.58,-28.09,;14.91,-28.86,;14.91,-30.4,;13.58,-31.18,;16.25,-31.18,;12.23,-25.77,;10.9,-26.55,;10.9,-28.09,;9.56,-25.77,;9.56,-24.23,;10.9,-23.45,;10.9,-21.91,;9.56,-21.13,;12.23,-21.13,;8.23,-26.55,;6.88,-25.77,;6.88,-24.23,;5.55,-26.55,;5.55,-28.09,;6.88,-28.86,;4.21,-25.77,;2.86,-26.55,;2.86,-28.09,;1.53,-25.77,;1.53,-24.23,;2.86,-23.45,;2.86,-21.91,;1.53,-21.13,;4.21,-21.13,;.19,-26.55,;-1.16,-25.78,;-2.49,-26.56,;-1.15,-24.24,;17.59,-24.23,;16.25,-23.45,;18.92,-23.45,)|
Show InChI InChI=1S/C99H155N27O25/c1-52(2)43-67-87(142)118-69(45-54(5)6)92(147)125-98(9,95(150)122-65(35-39-77(103)133)85(140)115-66(81(106)136)48-78(104)134)40-24-16-14-12-11-13-15-17-25-41-99(10,96(151)123-72(49-79(105)135)90(145)117-68(44-53(3)4)88(143)119-71(47-58-50-110-60-30-22-21-29-59(58)60)89(144)112-61(82(137)116-67)31-23-26-42-109-97(107)108)126-93(148)70(46-57-27-19-18-20-28-57)120-94(149)80(55(7)128)124-86(141)64(34-38-76(102)132)113-84(139)63(33-37-75(101)131)114-91(146)73(51-127)121-83(138)62(111-56(8)129)32-36-74(100)130/h12,14,18-22,27-30,50,52-55,61-73,80,110,127-128H,11,13,15-17,23-26,31-49,51H2,1-10H3,(H2,100,130)(H2,101,131)(H2,102,132)(H2,103,133)(H2,104,134)(H2,105,135)(H2,106,136)(H,111,129)(H,112,144)(H,113,139)(H,114,146)(H,115,140)(H,116,137)(H,117,145)(H,118,142)(H,119,143)(H,120,149)(H,121,138)(H,122,150)(H,123,151)(H,124,141)(H,125,147)(H,126,148)(H4,107,108,109)/b14-12-/t55-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,80+,98+,99-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 55n/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Binding affinity to human MDM2


Bioorg Med Chem Lett 23: 2480-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.034
BindingDB Entry DOI: 10.7270/Q2RN3970
More data for this
Ligand-Target Pair