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US12453731, Example 34

E3L042393
Internal ID: BDB042393
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042393/BDB042393.sdf
Basic Properties
Compound ID
E3L042393
Internal ID
BDB042393
Molecular formula
C28H35ClN8O
Molecular weight
535.096000
Exact mass
534.262235
XLogP
4.1549
TPSA
102.6500
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 287.00000000 nM
2 activity record(s) imported
InChIKey
ADRMGNQFAFGBJJ-UHFFFAOYSA-N
SMILES
CN1CCC(C(=O)Nc2ccc(-c3ccc(N4CCN(C)CC4)c(Nc4ncnc(Cl)c4N)c3)cc2)CC1
Aliases
BDBM783454 (preferred) US12453731, Example 34 (source_name) BDBM783454 (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:BDBM783454 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:BDBM783454 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM783454 Open - 10.7270/Q2P273XH
PubChem CID164769797 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(C(=O)Nc2ccc(-c3ccc(N4CCN(C)CC4)c(Nc4ncnc(Cl)c4N)c3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042393/BDB042393.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042393/BDB042393.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042393/BDB042393.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042393/BDB042393.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042393/BDB042393.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM783454 IC50 287 nM Moderate DOI: 10.7270/Q2P273XH 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM783454 IC50 287 nM Moderate DOI: 10.7270/Q2P273XH 1