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US9580437, Example 6

E3L013008
Internal ID: BDB013008
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013008/BDB013008.sdf
Basic Properties
Compound ID
E3L013008
Internal ID
BDB013008
Molecular formula
C23H21FN6O
Molecular weight
416.460000
Exact mass
416.176088
XLogP
4.0582
TPSA
77.2300
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 6
Activity summary
IC50 unknown 3.80000000 nM
6 activity record(s) imported
InChIKey
DBKOXSUBPPSSOQ-UHFFFAOYSA-N
SMILES
Cc1nc(C2CC2)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
Aliases
BDBM291691 (preferred) US9580437, Example 6 (source_name) BDBM291691 (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:BDBM291691 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291691 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121412636 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(C2CC2)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013008/BDB013008.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013008/BDB013008.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013008/BDB013008.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013008/BDB013008.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013008/BDB013008.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291691 IC50 7.7 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291691 IC50 5.2 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291691 IC50 3.8 nM Very high DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291691 IC50 5.2 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291691 IC50 3.8 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291691 IC50 7.7 nM Very high DOI: 10.7270/Q29W0JNH 1