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BDBM50282114 CHEMBL4160235

SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O

InChI Key: InChIKey=LZHAAGDVOJKNJU-QZPDNNCWSA-O

Data: 1 Kd

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50282114   
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
Polycomb protein EED


(Homo sapiens (Human))		BDBM50282114
PNG
(CHEMBL4160235)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O |r|
Show InChI InChI=1S/C74H120N24O20/c1-39(2)35-52(94-62(107)45(75)17-13-32-84-73(80)81)70(115)92-48(24-28-56(76)101)63(108)86-40(3)60(105)88-49(25-29-57(77)102)66(111)91-47(19-14-33-85-74(82)83)64(109)90-46(18-11-12-34-98(5,6)7)65(110)95-53(36-42-15-9-8-10-16-42)69(114)87-41(4)61(106)89-50(26-30-58(78)103)68(113)97-55(38-99)71(116)93-51(27-31-59(79)104)67(112)96-54(72(117)118)37-43-20-22-44(100)23-21-43/h8-10,15-16,20-23,39-41,45-55,99H,11-14,17-19,24-38,75H2,1-7H3,(H29-,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118)/p+1/t40-,41-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 3.00E+3n/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Binding affinity to full length N-terminal His-tagged EED (unknown origin) expressed in Rosetta2 BL21(DE3)pLysS cells by ITC method

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