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BDBM50231870

E3L049093
Internal ID: BDB049093
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049093/BDB049093.sdf
Basic Properties
Compound ID
E3L049093
Internal ID
BDB049093
Molecular formula
C29H42FN5O
Molecular weight
495.687000
Exact mass
495.337339
XLogP
2.9493
TPSA
42.0600
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 90.00000000 nM
2 activity record(s) imported
InChIKey
DXJISALKSIPVFU-IAPPQJPRSA-N
SMILES
Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)NCCN1CCN(C)CC1
Aliases
BDBM50231870 (preferred) 4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]-2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide (source_name) BDBM50231870 (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:BDBM50231870 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50231870 Open - 10.1021/acsmedchemlett.7b00054 PMID: 28435537
PubChem CID137654124 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)NCCN1CCN(C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049093/BDB049093.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049093/BDB049093.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049093/BDB049093.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049093/BDB049093.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049093/BDB049093.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50231870 IC50 90 nM High DOI: 10.1021/acsmedchemlett.7b00054
PMID: 28435537 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50231870 IC50 120 nM Moderate DOI: 10.1021/acsmedchemlett.7b00054
PMID: 28435537 		1