< Back to small molecule database

BDBM490199

E3L020655
Internal ID: BDB020655
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020655/BDB020655.sdf
Basic Properties
Compound ID
E3L020655
Internal ID
BDB020655
Molecular formula
C33H34N6O3
Molecular weight
562.674000
Exact mass
562.269239
XLogP
4.8960
TPSA
118.4200
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
NXUMCTWYLGFQPT-UHFFFAOYSA-N
SMILES
Cc1cc(C)c(CNC(=O)c2cc3cc(-c4cc(C#N)c5[nH]ccc5c4)cn3c(C(C)N3CCOCC3)c2C)c(=O)[nH]1
Aliases
BDBM490199 (preferred) 2-(7-cyano-1H-indol-5-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-7-carboxamide (source_name) BDBM490199 (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:BDBM490199 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490199 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490199 Open - 10.7270/Q21C210W
PubChem CID138733456 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(CNC(=O)c2cc3cc(-c4cc(C#N)c5[nH]ccc5c4)cn3c(C(C)N3CCOCC3)c2C)c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020655/BDB020655.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020655/BDB020655.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020655/BDB020655.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020655/BDB020655.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020655/BDB020655.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490199 IC50 550 nM Moderate DOI: 10.7270/Q21C210W 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490199 IC50 550 nM Moderate DOI: 10.7270/Q21C210W 1