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BDBM50235632

E3L049214
Internal ID: BDB049214
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049214/BDB049214.sdf
Basic Properties
Compound ID
E3L049214
Internal ID
BDB049214
Molecular formula
C27H32F2N4O
Molecular weight
466.576000
Exact mass
466.254418
XLogP
3.9493
TPSA
31.7200
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
Ki unknown 1.00000000 nM
3 activity record(s) imported
InChIKey
VURZKBMHVVVHSN-NOZRDPDXSA-N
SMILES
Cc1cccc(F)c1CN1C[C@H](c2cn(C)c3c(C(=O)N4CC(F)C4)cccc23)[C@@H](N(C)C)C1
Aliases
BDBM50235632 (preferred) [3-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]-1-methylindol-7-yl]-(3-fluoroazetidin-1-yl)methanone (source_name) BDBM50235632 (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:BDBM50235632 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235632 Open - 10.1016/j.bmcl.2017.02.030 PMID: 28254486
PubChem CID137650740 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(F)c1CN1C[C@H](c2cn(C)c3c(C(=O)N4CC(F)C4)cccc23)[C@@H](N(C)C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049214/BDB049214.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049214/BDB049214.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049214/BDB049214.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049214/BDB049214.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049214/BDB049214.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235632 IC50 31 nM High DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235632 IC50 180 nM Moderate DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235632 Ki 1 nM Very high DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1