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BDBM50235628

E3L049210
Internal ID: BDB049210
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049210/BDB049210.sdf
Basic Properties
Compound ID
E3L049210
Internal ID
BDB049210
Molecular formula
C23H28N6
Molecular weight
388.519000
Exact mass
388.237545
XLogP
3.0590
TPSA
41.6000
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
Ki > 50000.00000000 nM
1 activity record(s) imported
InChIKey
LXIMYCUNHHEJNP-KNQAVFIVSA-N
SMILES
Cc1nc2ncccn2c1CN1C[C@H](c2cn(C)c3ccccc23)[C@@H](N(C)C)C1
Aliases
BDBM50235628 (preferred) (3R,4S)-N,N-dimethyl-1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)methyl]-4-(1-methylindol-3-yl)pyrrolidin-3-amine (source_name) BDBM50235628 (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:BDBM50235628 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235628 Open - 10.1016/j.bmcl.2017.02.030 PMID: 28254486
PubChem CID137657817 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2ncccn2c1CN1C[C@H](c2cn(C)c3ccccc23)[C@@H](N(C)C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049210/BDB049210.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049210/BDB049210.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049210/BDB049210.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049210/BDB049210.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049210/BDB049210.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235628 Ki >50000 nM Low DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1