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BDBM50259907

E3L050181
Internal ID: BDB050181
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB050181/BDB050181.sdf
Basic Properties
Compound ID
E3L050181
Internal ID
BDB050181
Molecular formula
C18H23N3O2
Molecular weight
313.401000
Exact mass
313.179027
XLogP
3.4375
TPSA
62.3000
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 430.00000000 nM
2 activity record(s) imported
InChIKey
VDCLREYSLXKWQN-UHFFFAOYSA-N
SMILES
CC(C)c1nc(N)n2c1C(Cc1cccc3c1OCO3)CCC2
Aliases
BDBM50259907 (preferred) 8-(1,3-Benzodioxol-4-ylmethyl)-1-propan-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine (source_name) BDBM50259907 (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:BDBM50259907 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259907 Open - 10.1021/acs.jmedchem.6b01473 PMID: 27992714
PubChem CID137660820 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1nc(N)n2c1C(Cc1cccc3c1OCO3)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050181/BDB050181.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050181/BDB050181.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050181/BDB050181.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050181/BDB050181.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050181/BDB050181.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50259907 IC50 2000 nM Low DOI: 10.1021/acs.jmedchem.6b01473
PMID: 27992714 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50259907 IC50 430 nM Moderate DOI: 10.1021/acs.jmedchem.6b01473
PMID: 27992714 		1