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BDBM787699

E3L042913
Internal ID: BDB042913
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042913/BDB042913.sdf
Basic Properties
Compound ID
E3L042913
Internal ID
BDB042913
Molecular formula
C33H52FN7O4
Molecular weight
629.822000
Exact mass
629.406481
XLogP
4.2414
TPSA
105.1800
HBA / HBD
10 / 1
Rotatable bonds
17
Heavy atoms / rings
45 / 4
Activity summary
IC50 unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
RXKCRTJORNLJCG-MUUNZHRXSA-N
SMILES
CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN([C@H](CCCNC(COC)COC)C(C)C)C2)C(C)C
Aliases
BDBM787699 (preferred) BDBM787699 (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:BDBM787699 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787699 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](CCCNC(COC)COC)C(C)C)C2)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042913/BDB042913.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042913/BDB042913.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042913/BDB042913.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042913/BDB042913.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042913/BDB042913.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787699 IC50 17 nM High DOI: 10.7270/Q2V98DVP 1