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BDBM420310

E3L017732
Internal ID: BDB017732
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB017732/BDB017732.sdf
Basic Properties
Compound ID
E3L017732
Internal ID
BDB017732
Molecular formula
C31H42N6O2
Molecular weight
530.717000
Exact mass
530.336925
XLogP
4.5083
TPSA
93.3600
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 40.00000000 nM
2 activity record(s) imported
InChIKey
BUADPKQHLDXMLK-UHFFFAOYSA-N
SMILES
CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc(NC(C)C)c1C
Aliases
BDBM420310 (preferred) 2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(propan-2-ylamino)benzamide (source_name) BDBM420310 (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:BDBM420310 medium
; target=Polycomb protein EED
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM420310 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM420310 Open - 10.7270/Q2M61NMK
PubChem CID72550612 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc(NC(C)C)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017732/BDB017732.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017732/BDB017732.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017732/BDB017732.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017732/BDB017732.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017732/BDB017732.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
Q09028
E3 ligase component 		BindingDB:BDBM420310 IC50 40 nM High DOI: 10.7270/Q2M61NMK 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM420310 IC50 40 nM High DOI: 10.7270/Q2M61NMK 1