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BDBM490239

E3L020690
Internal ID: BDB020690
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020690/BDB020690.sdf
Basic Properties
Compound ID
E3L020690
Internal ID
BDB020690
Molecular formula
C29H36N6O3
Molecular weight
516.646000
Exact mass
516.284889
XLogP
3.7595
TPSA
96.6600
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
AYEZCNAYFXZRSZ-UHFFFAOYSA-N
SMILES
CCn1nccc1-c1cc2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(C(C)N3CCOCC3)n2c1
Aliases
BDBM490239 (preferred) N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(2-ethylpyrazol-3-yl)-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-7-carboxamide (source_name) BDBM490239 (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:BDBM490239 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490239 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490239 Open - 10.7270/Q21C210W
PubChem CID156227599 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1nccc1-c1cc2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(C(C)N3CCOCC3)n2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020690/BDB020690.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020690/BDB020690.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020690/BDB020690.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020690/BDB020690.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020690/BDB020690.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490239 IC50 <100 nM High DOI: 10.7270/Q21C210W 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490239 IC50 <100 nM High DOI: 10.7270/Q21C210W 1