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BDBM50235643

E3L049225
Internal ID: BDB049225
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049225/BDB049225.sdf
Basic Properties
Compound ID
E3L049225
Internal ID
BDB049225
Molecular formula
C26H34FN5O
Molecular weight
451.590000
Exact mass
451.274739
XLogP
3.0855
TPSA
65.7000
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
Ki unknown 0.45000000 nM
3 activity record(s) imported
InChIKey
NJCVMTGRSCLQAB-FQXDTITESA-N
SMILES
CN(C)[C@H]1CN(C2CCc3cccc(F)c32)C[C@@H]1C1CCN(c2ccc(C(N)=O)cn2)CC1
Aliases
BDBM50235643 (preferred) 6-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]piperidin-1-yl]pyridine-3-carboxamide (source_name) BDBM50235643 (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:BDBM50235643 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235643 Open - 10.1016/j.bmcl.2017.02.030 PMID: 28254486
PubChem CID132085570 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)[C@H]1CN(C2CCc3cccc(F)c32)C[C@@H]1C1CCN(c2ccc(C(N)=O)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049225/BDB049225.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049225/BDB049225.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049225/BDB049225.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049225/BDB049225.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049225/BDB049225.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235643 IC50 280 nM Moderate DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235643 IC50 230 nM Moderate DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235643 Ki 0.45 nM Very high DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1