< Back to small molecule database

BDBM787692

E3L042906
Internal ID: BDB042906
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042906/BDB042906.sdf
Basic Properties
Compound ID
E3L042906
Internal ID
BDB042906
Molecular formula
C35H55FN8O3
Molecular weight
654.876000
Exact mass
654.438116
XLogP
4.7890
TPSA
98.2400
HBA / HBD
9 / 0
Rotatable bonds
15
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
QBAAZHFEOGJQPO-GDLZYMKVSA-N
SMILES
CC(C)[C@@H](CCCN(C)CCC(=O)N(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C2)C1
Aliases
BDBM787692 (preferred) BDBM787692 (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:BDBM787692 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787692 Open - 10.7270/Q2V98DVP
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@@H](CCCN(C)CCC(=O)N(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042906/BDB042906.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042906/BDB042906.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042906/BDB042906.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042906/BDB042906.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042906/BDB042906.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787692 IC50 21 nM High DOI: 10.7270/Q2V98DVP 1