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BDBM50235658

E3L049240
Internal ID: BDB049240
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049240/BDB049240.sdf
Basic Properties
Compound ID
E3L049240
Internal ID
BDB049240
Molecular formula
C24H33FN6O
Molecular weight
440.567000
Exact mass
440.269988
XLogP
2.3016
TPSA
78.5900
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 0.65000000 nM
1 activity record(s) imported
InChIKey
XJCGLQBHOKKSIH-KNQAVFIVSA-N
SMILES
Cc1cccc(F)c1CN1C[C@H](C2CCN(c3cnc(C(N)=O)cn3)CC2)[C@@H](N(C)C)C1
Aliases
BDBM50235658 (preferred) 5-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]pyrazine-2-carboxamide (source_name) BDBM50235658 (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:BDBM50235658 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235658 Open - 10.1016/j.bmcl.2017.02.030 PMID: 28254486
PubChem CID137641043 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(F)c1CN1C[C@H](C2CCN(c3cnc(C(N)=O)cn3)CC2)[C@@H](N(C)C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049240/BDB049240.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049240/BDB049240.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049240/BDB049240.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049240/BDB049240.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049240/BDB049240.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235658 Ki 0.65 nM Very high DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1