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BDBM787690

E3L042904
Internal ID: BDB042904
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042904/BDB042904.sdf
Basic Properties
Compound ID
E3L042904
Internal ID
BDB042904
Molecular formula
C33H52FN7O3
Molecular weight
613.823000
Exact mass
613.411567
XLogP
4.6931
TPSA
98.1600
HBA / HBD
9 / 1
Rotatable bonds
14
Heavy atoms / rings
44 / 4
Activity summary
IC50 unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
NMMKTXHIWYMRNB-HHHXNRCGSA-N
SMILES
CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN([C@H](CCCN(C)CC(C)(C)O)C(C)C)C2)C(C)C
Aliases
BDBM787690 (preferred) BDBM787690 (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:BDBM787690 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787690 Open - 10.7270/Q2V98DVP
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN([C@H](CCCN(C)CC(C)(C)O)C(C)C)C2)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042904/BDB042904.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042904/BDB042904.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042904/BDB042904.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042904/BDB042904.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042904/BDB042904.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787690 IC50 28 nM High DOI: 10.7270/Q2V98DVP 1