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Unc1999

E3L045359
Internal ID: BDB045359
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB045359/BDB045359.sdf
Basic Properties
Compound ID
E3L045359
Internal ID
BDB045359
Molecular formula
C33H43N7O2
Molecular weight
569.754000
Exact mass
569.347824
XLogP
5.0888
TPSA
99.1500
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
42 / 5
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
DPJNKUOXBZSZAI-UHFFFAOYSA-N
SMILES
CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
Aliases
BDBM50075071 (preferred) Unc1999 (source_name) BDBM50075071 (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:BDBM50075071 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50075071 Open - 10.7270/Q2RN3DM5 PMID: 23614352
PubChem CID72551585 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045359/BDB045359.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045359/BDB045359.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045359/BDB045359.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045359/BDB045359.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045359/BDB045359.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50075071 IC50 >100000 nM Low DOI: 10.7270/Q2RN3DM5
PMID: 23614352 		1