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BDBM420317

E3L017735
Internal ID: BDB017735
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB017735/BDB017735.sdf
Basic Properties
Compound ID
E3L017735
Internal ID
BDB017735
Molecular formula
C20H25BrN2O3
Molecular weight
421.335000
Exact mass
420.104855
XLogP
4.1700
TPSA
71.1900
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
26 / 2
Activity summary
IC50 unknown 13.00000000 nM
4 activity record(s) imported
InChIKey
SNTYGHZZSSTUQD-UHFFFAOYSA-N
SMILES
CCC(C)Oc1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Aliases
BDBM420317 (preferred) 5-bromo-3-butan-2-yloxy-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide (source_name) BDBM420317 (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:BDBM420317 medium
; target=Polycomb protein EED
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM420317 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM420317 Open - 10.7270/Q2M61NMK
PubChem CID72165221 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)Oc1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017735/BDB017735.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017735/BDB017735.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017735/BDB017735.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017735/BDB017735.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017735/BDB017735.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
Q09028
E3 ligase component 		BindingDB:BDBM420317 IC50 13 nM High DOI: 10.7270/Q2M61NMK 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM420317 IC50 316 nM Moderate DOI: 10.7270/Q2M61NMK 1
Polycomb protein EED
Q09028
E3 ligase component 		BindingDB:BDBM420317 IC50 316 nM Moderate DOI: 10.7270/Q2M61NMK 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM420317 IC50 13 nM High DOI: 10.7270/Q2M61NMK 1