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BDBM787664

E3L042883
Internal ID: BDB042883
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042883/BDB042883.sdf
Basic Properties
Compound ID
E3L042883
Internal ID
BDB042883
Molecular formula
C32H49FN6O2
Molecular weight
568.782000
Exact mass
568.390103
XLogP
5.5455
TPSA
65.0400
HBA / HBD
7 / 0
Rotatable bonds
12
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
MMASTHCMDVBHKI-HHHXNRCGSA-N
SMILES
CC(C)[C@@H](CCCN(C)C)N1CC2(CCN(c3ccnnc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C2)C1
Aliases
BDBM787664 (preferred) (R)-2-((4-(2-(6-(dimethylamino)-2-methylhexan-3-yl)-2,6-diazaspiro[3.4]octan-6-yl)pyridazin-3-yl)oxy)-5-fluoro-N,N-diisopropylbenzamide (source_name) BDBM787664 (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:BDBM787664 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787664 Open - 10.7270/Q2V98DVP
PubChem CID168720868 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@@H](CCCN(C)C)N1CC2(CCN(c3ccnnc3Oc3ccc(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/BDB042883/BDB042883.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042883/BDB042883.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042883/BDB042883.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042883/BDB042883.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042883/BDB042883.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787664 IC50 140 nM Moderate DOI: 10.7270/Q2V98DVP 1