< Back to small molecule database

BDBM490241

E3L020692
Internal ID: BDB020692
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020692/BDB020692.sdf
Basic Properties
Compound ID
E3L020692
Internal ID
BDB020692
Molecular formula
C31H37N5O3S
Molecular weight
559.736000
Exact mass
559.261711
XLogP
4.2503
TPSA
90.8700
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
WMFKMGUBZFESKC-UHFFFAOYSA-N
SMILES
Cc1cc(C)c(CNC(=O)c2cc3cc(-c4cc5c(s4)CCNC5)cn3c(C(C)N3CCOCC3)c2C)c(=O)[nH]1
Aliases
BDBM490241 (preferred) N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)indolizine-7-carboxamide (source_name) BDBM490241 (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:BDBM490241 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490241 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490241 Open - 10.7270/Q21C210W
PubChem CID138733465 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(CNC(=O)c2cc3cc(-c4cc5c(s4)CCNC5)cn3c(C(C)N3CCOCC3)c2C)c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020692/BDB020692.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020692/BDB020692.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020692/BDB020692.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020692/BDB020692.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020692/BDB020692.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490241 IC50 550 nM Moderate DOI: 10.7270/Q21C210W 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490241 IC50 550 nM Moderate DOI: 10.7270/Q21C210W 1