< Back to small molecule database

BDBM50287072

E3L051036
Internal ID: BDB051036
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB051036/BDB051036.sdf
Basic Properties
Compound ID
E3L051036
Internal ID
BDB051036
Molecular formula
C32H45N5O5
Molecular weight
579.742000
Exact mass
579.342070
XLogP
3.6832
TPSA
103.2800
HBA / HBD
8 / 2
Rotatable bonds
10
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 0.10000000 nM
2 activity record(s) imported
InChIKey
YFLOKCLJSQKUIO-UHFFFAOYSA-N
SMILES
CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCN(C)CC3)cc2c1C(=O)NCc1c(OC)cc(C)[nH]c1=O
Aliases
BDBM50287072 (preferred) 5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide (source_name) BDBM50287072 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O75530 EED
Polycomb protein EED		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50287072 medium
; target=Polycomb protein EED
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50287072 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50287072 Open - 10.1021/acsmedchemlett.7b00437 PMID: 29456795
PubChem CID135332315 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCN(C)CC3)cc2c1C(=O)NCc1c(OC)cc(C)[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051036/BDB051036.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051036/BDB051036.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051036/BDB051036.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051036/BDB051036.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051036/BDB051036.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50287072 IC50 0.1 nM Very high DOI: 10.1021/acsmedchemlett.7b00437
PMID: 29456795 		1
Polycomb protein EED
Q09028
E3 ligase component 		BindingDB:BDBM50287072 IC50 0.1 nM Very high DOI: 10.1021/acsmedchemlett.7b00437
PMID: 29456795 		1