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BDBM617702

E3L030707
Internal ID: BDB030707
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB030707/BDB030707.sdf
Basic Properties
Compound ID
E3L030707
Internal ID
BDB030707
Molecular formula
C26H37Cl2N9O3
Molecular weight
594.548000
Exact mass
593.239641
XLogP
1.7859
TPSA
162.9000
HBA / HBD
10 / 6
Rotatable bonds
12
Heavy atoms / rings
40 / 3
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
JPMZWXIVKSUCSO-CXZBSFCTSA-N
SMILES
CN1CCN(c2ccc(N/C=C(\N)C(=O)NCCCN3CCOCC3)cc2NC(=O)C(=N)/C(Cl)=C\C(=N)Cl)CC1
Aliases
BDBM617702 (preferred) BDBM617702 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM617702 medium
; target=WD repeat-containing protein 5
Q03164 KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1
Histone-lysine N-methyltransferase 2A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM617702 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM617702 Open - 10.7270/Q2NS1018
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(N/C=C(\N)C(=O)NCCCN3CCOCC3)cc2NC(=O)C(=N)/C(Cl)=C\C(=N)Cl)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030707/BDB030707.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030707/BDB030707.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030707/BDB030707.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030707/BDB030707.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030707/BDB030707.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM617702 IC50 >10000 nM Low DOI: 10.7270/Q2NS1018 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM617702 IC50 >10000 nM Low DOI: 10.7270/Q2NS1018 1