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BDBM490300

E3L020746
Internal ID: BDB020746
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020746/BDB020746.sdf
Basic Properties
Compound ID
E3L020746
Internal ID
BDB020746
Molecular formula
C33H40F3N7O2
Molecular weight
623.724000
Exact mass
623.319558
XLogP
5.0120
TPSA
111.7600
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
45 / 5
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
XNOXBNAINMJCOT-UHFFFAOYSA-N
SMILES
CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(-c3ccc(N)nc3)ccn2c(C(C)N2CCN(CC(F)(F)F)CC2)c1C
Aliases
BDBM490300 (preferred) 1-(6-aminopyridin-3-yl)-6-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (source_name) BDBM490300 (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:BDBM490300 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490300 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490300 Open - 10.7270/Q21C210W
PubChem CID134340541 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)c1cc2c(-c3ccc(N)nc3)ccn2c(C(C)N2CCN(CC(F)(F)F)CC2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020746/BDB020746.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020746/BDB020746.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020746/BDB020746.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020746/BDB020746.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020746/BDB020746.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490300 IC50 <100 nM High DOI: 10.7270/Q21C210W 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490300 IC50 <100 nM High DOI: 10.7270/Q21C210W 1