< Back to small molecule database

US9580437, Example 188

E3L013189
Internal ID: BDB013189
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013189/BDB013189.sdf
Basic Properties
Compound ID
E3L013189
Internal ID
BDB013189
Molecular formula
C21H22FN7O
Molecular weight
407.453000
Exact mass
407.186987
XLogP
3.5632
TPSA
82.1600
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 2.30000000 nM
6 activity record(s) imported
InChIKey
SFYRATFDIVLMCE-UHFFFAOYSA-N
SMILES
Cc1c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cnn1C(C)C
Aliases
BDBM291873 (preferred) US9580437, Example 188 (source_name) BDBM291873 (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:BDBM291873 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291873 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121433089 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cnn1C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013189/BDB013189.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013189/BDB013189.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013189/BDB013189.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013189/BDB013189.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013189/BDB013189.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291873 IC50 2.3 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291873 IC50 3.8 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291873 IC50 3.6 nM Very high DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291873 IC50 2.3 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291873 IC50 3.6 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291873 IC50 3.8 nM Very high DOI: 10.7270/Q29W0JNH 1