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BDBM50235634

E3L049216
Internal ID: BDB049216
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049216/BDB049216.sdf
Basic Properties
Compound ID
E3L049216
Internal ID
BDB049216
Molecular formula
C22H31N5
Molecular weight
365.525000
Exact mass
365.257946
XLogP
3.2327
TPSA
29.2300
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
Ki > 50000.00000000 nM
1 activity record(s) imported
InChIKey
QCLYWSQHSURFFC-IRLDBZIGSA-N
SMILES
CCn1cc(CN2C[C@H](c3cn(C)c4ccccc34)[C@@H](N(C)C)C2)c(C)n1
Aliases
BDBM50235634 (preferred) (3R,4S)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine (source_name) BDBM50235634 (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:BDBM50235634 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235634 Open - 10.1016/j.bmcl.2017.02.030 PMID: 28254486
PubChem CID137646001 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(CN2C[C@H](c3cn(C)c4ccccc34)[C@@H](N(C)C)C2)c(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049216/BDB049216.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049216/BDB049216.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049216/BDB049216.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049216/BDB049216.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049216/BDB049216.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235634 Ki >50000 nM Low DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1