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US10815241, Example 3

E3L019796
Internal ID: BDB019796
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB019796/BDB019796.sdf
Basic Properties
Compound ID
E3L019796
Internal ID
BDB019796
Molecular formula
C34H45FN6O3
Molecular weight
604.771000
Exact mass
604.353718
XLogP
4.8724
TPSA
90.9000
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
44 / 8
Activity summary
IC50 < 3.00000000 nM
1 activity record(s) imported
InChIKey
DJHPKVNSQIOFKC-QGVXFSDMSA-N
SMILES
CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CN(C(=O)[C@H]3N[C@H]4CC[C@@H]3C[C@@H]4CC3CC3)C2)C1)C(C)C
Aliases
BDBM470578 (preferred) US10815241, Example 3 (source_name) BDBM470578 (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:BDBM470578 medium
; target=Menin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM470578 Open - 10.7270/Q2X63R5J
PubChem CID146565056 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CN(C(=O)[C@H]3N[C@H]4CC[C@@H]3C[C@@H]4CC3CC3)C2)C1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019796/BDB019796.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019796/BDB019796.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019796/BDB019796.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019796/BDB019796.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019796/BDB019796.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM470578 IC50 <3 nM Very high DOI: 10.7270/Q2X63R5J 1