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BDBM725776

E3L036170
Internal ID: BDB036170
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB036170/BDB036170.sdf
Basic Properties
Compound ID
E3L036170
Internal ID
BDB036170
Molecular formula
C35H50FN7O5
Molecular weight
667.827000
Exact mass
667.385746
XLogP
3.3841
TPSA
144.2500
HBA / HBD
10 / 3
Rotatable bonds
10
Heavy atoms / rings
48 / 6
Activity summary
IC50 unknown 8.30000000 nM
1 activity record(s) imported
InChIKey
SEEVQXRTXNOYRU-YHWSXCGTSA-N
SMILES
CC(C)N(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(C[C@H]3CC[C@]4(CC3)CC(CO)(CO)C(=O)N4)CC2)C1)C(C)C
Aliases
BDBM725776 (preferred) BDBM725776 (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:BDBM725776 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM725776 Open - 10.7270/Q2D79GZH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(C[C@H]3CC[C@]4(CC3)CC(CO)(CO)C(=O)N4)CC2)C1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036170/BDB036170.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036170/BDB036170.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036170/BDB036170.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036170/BDB036170.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036170/BDB036170.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM725776 IC50 8.3 nM Very high DOI: 10.7270/Q2D79GZH 1