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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Histone-lysine N-methyltransferase 2A' and Ligand = 'BDBM50282115'   
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 2A


(Homo sapiens (Human))		BDBM50282115
PNG
(CHEMBL4165111)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=S)Nc1ccc(C2=C3C=CC(O)=CC3Oc3cc(O)ccc23)c(c1)C(O)=O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(O)=O |r,c:88,90,93|
Show InChI InChI=1S/C87H136N26O26S/c1-42(71(123)104-58(21-16-33-95-85(91)92)75(127)106-56(19-11-14-32-89)76(128)109-61(41-114)79(131)110-68(45(4)115)80(132)98-39-65(121)97-40-66(122)103-55(18-10-13-31-88)73(125)100-44(3)83(135)136)99-81(133)69(46(5)116)111-78(130)60(29-30-64(90)120)107-74(126)57(20-12-15-35-113(7,8)9)108-82(134)70(47(6)117)112-77(129)59(22-17-34-96-86(93)94)105-72(124)43(2)101-87(140)102-48-23-26-51(54(36-48)84(137)138)67-52-27-24-49(118)37-62(52)139-63-38-50(119)25-28-53(63)67/h23-28,36-38,42-47,55-62,68-70,114-117H,10-22,29-35,39-41,88-89H2,1-9H3,(H29-,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,140)/p+1/t42-,43-,44-,45+,46+,47+,55-,56-,57-,58-,59-,60-,61-,62?,68-,69-,70-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/a 2.00E+4n/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Binding affinity to 15N-labeled GST-tagged MLL1 PHD3 finger domain (1565 to 1627 residues) (unknown origin) expressed in Escherichia coli Rosetta2 BL...

Eur J Med Chem 136: 14-35 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.047
BindingDB Entry DOI: 10.7270/Q2F76G3G
More data for this
Ligand-Target Pair