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SMILES: C[NH2+]CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)[C@@H](C)O)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=FLVCSJXGQHMODF-MLFSIEHMSA-O

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 228647   
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))		BDBM228647
PNG
(H3 (1-25) K4me1 | MARTKQTARKSTGGKAPRKQLATKA)
Show SMILES C[NH2+]CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)[C@@H](C)O)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/C113H207N41O33S/c1-56(2)52-77(102(178)134-59(5)90(166)150-86(64(10)158)107(183)146-68(29-15-20-43-115)93(169)137-61(7)110(186)187)148-99(175)75(37-39-80(119)160)143-94(170)69(30-16-21-44-116)141-97(173)73(34-25-48-129-112(123)124)145-104(180)79-36-27-50-154(79)109(185)60(6)136-92(168)67(28-14-19-42-114)138-83(163)54-131-82(162)53-132-105(181)84(62(8)156)151-103(179)78(55-155)149-98(174)70(31-17-22-45-117)142-96(172)72(33-24-47-128-111(121)122)139-89(165)58(4)135-106(182)85(63(9)157)152-101(177)76(38-40-81(120)161)144-95(171)71(32-18-23-46-127-12)147-108(184)87(65(11)159)153-100(176)74(35-26-49-130-113(125)126)140-88(164)57(3)133-91(167)66(118)41-51-188-13/h56-79,84-87,127,155-159H,14-55,114-118H2,1-13H3,(H2,119,160)(H2,120,161)(H,131,162)(H,132,181)(H,133,167)(H,134,178)(H,135,182)(H,136,168)(H,137,169)(H,138,163)(H,139,165)(H,140,164)(H,141,173)(H,142,172)(H,143,170)(H,144,171)(H,145,180)(H,146,183)(H,147,184)(H,148,175)(H,149,174)(H,150,166)(H,151,179)(H,152,177)(H,153,176)(H,186,187)(H4,121,122,128)(H4,123,124,129)(H4,125,126,130)/p+1/t57-,58-,59-,60-,61-,62+,63+,64+,65+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,84-,85-,86-,87-/m0/s1
PDB

UniProtKB/SwissProt

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KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 4.70E+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