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WO2017214367, Example 64

E3L036086
Internal ID: BDB036086
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB036086/BDB036086.sdf
Basic Properties
Compound ID
E3L036086
Internal ID
BDB036086
Molecular formula
C31H37FN6O3
Molecular weight
560.674000
Exact mass
560.291117
XLogP
5.0437
TPSA
85.7300
HBA / HBD
9 / 0
Rotatable bonds
7
Heavy atoms / rings
41 / 7
Activity summary
IC50 unknown 156.00000000 nM
1 activity record(s) imported
InChIKey
PFXYDBYVJDWJFS-UHFFFAOYSA-N
SMILES
CC(C)c1ncncc1-c1cc(F)ccc1Oc1cncnc1N1CC2(CN(CC3CCC4(CC3)OCCO4)C2)C1
Aliases
BDBM725692 (preferred) WO2017214367, Example 64 (source_name) BDBM725692 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q03164 KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1
Histone-lysine N-methyltransferase 2A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM725692 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM725692 Open - 10.7270/Q2D79GZH
PubChem CID132212720 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ncncc1-c1cc(F)ccc1Oc1cncnc1N1CC2(CN(CC3CCC4(CC3)OCCO4)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036086/BDB036086.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036086/BDB036086.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036086/BDB036086.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036086/BDB036086.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036086/BDB036086.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM725692 IC50 156 nM Moderate DOI: 10.7270/Q2D79GZH 1