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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[NH+](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

InChI Key: InChIKey=UOCTUUZCOSSDIS-XBYMNMPOSA-O

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 228648   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/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))		BDBM228648
PNG
(H3 (1-25) K4me2 | 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[NH+](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/C114H209N41O33S/c1-57(2)53-78(103(179)134-60(5)91(167)150-87(65(10)159)108(184)146-69(30-16-21-44-116)94(170)137-62(7)111(187)188)148-100(176)76(38-40-81(120)161)143-95(171)70(31-17-22-45-117)141-98(174)74(35-26-48-129-113(124)125)145-105(181)80-37-28-51-155(80)110(186)61(6)136-93(169)68(29-15-20-43-115)138-84(164)55-131-83(163)54-132-106(182)85(63(8)157)151-104(180)79(56-156)149-99(175)71(32-18-23-46-118)142-97(173)73(34-25-47-128-112(122)123)139-90(166)59(4)135-107(183)86(64(9)158)152-102(178)77(39-41-82(121)162)144-96(172)72(33-19-24-50-154(12)13)147-109(185)88(66(11)160)153-101(177)75(36-27-49-130-114(126)127)140-89(165)58(3)133-92(168)67(119)42-52-189-14/h57-80,85-88,156-160H,15-56,115-119H2,1-14H3,(H2,120,161)(H2,121,162)(H,131,163)(H,132,182)(H,133,168)(H,134,179)(H,135,183)(H,136,169)(H,137,170)(H,138,164)(H,139,166)(H,140,165)(H,141,174)(H,142,173)(H,143,171)(H,144,172)(H,145,181)(H,146,184)(H,147,185)(H,148,176)(H,149,175)(H,150,167)(H,151,180)(H,152,178)(H,153,177)(H,187,188)(H4,122,123,128)(H4,124,125,129)(H4,126,127,130)/p+1/t58-,59-,60-,61-,62-,63+,64+,65+,66+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,85-,86-,87-,88-/m0/s1
PDB

UniProtKB/SwissProt

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KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 5.80E+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