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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Histone-lysine N-methyltransferase PRDM9 [195-385]' and Ligand = 'BDBM228646'   
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
Histone-lysine N-methyltransferase PRDM9 [195-385]


(Homo sapiens (Human))
BDBM228646
PNG
(H3 (1-25) K4me0 | MARTKQTARKSTGGKAPRKQLATKA)
Show SMILES CSCC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(O)=O |r|
Show InChI InChI=1S/C112H205N41O33S/c1-55(2)51-76(101(177)133-58(5)89(165)149-85(63(10)157)106(182)145-67(28-14-19-42-114)92(168)136-60(7)109(185)186)147-98(174)74(36-38-79(119)159)142-93(169)68(29-15-20-43-115)140-96(172)72(33-24-47-128-111(123)124)144-103(179)78-35-26-49-153(78)108(184)59(6)135-91(167)66(27-13-18-41-113)137-82(162)53-130-81(161)52-131-104(180)83(61(8)155)150-102(178)77(54-154)148-97(173)69(30-16-21-44-116)141-95(171)71(32-23-46-127-110(121)122)138-88(164)57(4)134-105(181)84(62(9)156)151-100(176)75(37-39-80(120)160)143-94(170)70(31-17-22-45-117)146-107(183)86(64(11)158)152-99(175)73(34-25-48-129-112(125)126)139-87(163)56(3)132-90(166)65(118)40-50-187-12/h55-78,83-86,154-158H,13-54,113-118H2,1-12H3,(H2,119,159)(H2,120,160)(H,130,161)(H,131,180)(H,132,166)(H,133,177)(H,134,181)(H,135,167)(H,136,168)(H,137,162)(H,138,164)(H,139,163)(H,140,172)(H,141,171)(H,142,169)(H,143,170)(H,144,179)(H,145,182)(H,146,183)(H,147,174)(H,148,173)(H,149,165)(H,150,178)(H,151,176)(H,152,175)(H,185,186)(H4,121,122,127)(H4,123,124,128)(H4,125,126,129)/t56-,57-,58-,59-,60-,61+,62+,63+,64+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,83-,84-,85-,86-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 3.60E+3n/an/an/a8.523



University of Toronto



Assay Description
In this assay [3H]AdoMet (PerkinElmer Life Sciences; catalog number NET155V250UC)was used as a methyl donor to methylate biotinylated histone peptide...


J Biol Chem 289: 12177-88 (2014)


Article DOI: 10.1074/jbc.M113.523183
BindingDB Entry DOI: 10.7270/Q2SQ8Z86
More data for this
Ligand-Target Pair