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BDBM490217

E3L020668
Internal ID: BDB020668
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020668/BDB020668.sdf
Basic Properties
Compound ID
E3L020668
Internal ID
BDB020668
Molecular formula
C34H43N7O3
Molecular weight
597.764000
Exact mass
597.342738
XLogP
3.6899
TPSA
98.2100
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
CGLIKRAQHXRKGW-UHFFFAOYSA-N
SMILES
Cc1cc(C)c(CNC(=O)c2cc3cc(-c4ccc(N5CCN(C)CC5)nc4)cn3c(C(C)N3CCOCC3)c2C)c(=O)[nH]1
Aliases
BDBM490217 (preferred) N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(1-morpholin-4-ylethyl)indolizine-7-carboxamide (source_name) BDBM490217 (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:BDBM490217 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490217 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490217 Open - 10.7270/Q21C210W
PubChem CID139311063 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(CNC(=O)c2cc3cc(-c4ccc(N5CCN(C)CC5)nc4)cn3c(C(C)N3CCOCC3)c2C)c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020668/BDB020668.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020668/BDB020668.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020668/BDB020668.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020668/BDB020668.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020668/BDB020668.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490217 IC50 5500 nM Low DOI: 10.7270/Q21C210W 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490217 IC50 5500 nM Low DOI: 10.7270/Q21C210W 1