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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 = 'BDBM228649'   
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))		BDBM228649
PNG
(H3 (1-25) K4me3 | 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](CCCC[N+](C)(C)C)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/C115H211N41O33S/c1-58(2)54-79(104(180)135-61(5)92(168)151-88(66(10)160)109(185)147-70(31-17-22-45-117)95(171)138-63(7)112(188)189)149-101(177)77(39-41-82(121)162)144-96(172)71(32-18-23-46-118)142-99(175)75(36-27-49-130-114(125)126)146-106(182)81-38-29-51-155(81)111(187)62(6)137-94(170)69(30-16-21-44-116)139-85(165)56-132-84(164)55-133-107(183)86(64(8)158)152-105(181)80(57-157)150-100(176)72(33-19-24-47-119)143-98(174)74(35-26-48-129-113(123)124)140-91(167)60(4)136-108(184)87(65(9)159)153-103(179)78(40-42-83(122)163)145-97(173)73(34-20-25-52-156(12,13)14)148-110(186)89(67(11)161)154-102(178)76(37-28-50-131-115(127)128)141-90(166)59(3)134-93(169)68(120)43-53-190-15/h58-81,86-89,157-161H,16-57,116-120H2,1-15H3,(H39-,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,188,189)/p+1/t59-,60-,61-,62-,63-,64+,65+,66+,67+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,86-,87-,88-,89-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1.20E+4n/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