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US12453731, Example 36

E3L042395
Internal ID: BDB042395
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042395/BDB042395.sdf
Basic Properties
Compound ID
E3L042395
Internal ID
BDB042395
Molecular formula
C25H30ClN7O
Molecular weight
480.016000
Exact mass
479.220036
XLogP
4.6132
TPSA
99.4100
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 261.00000000 nM
2 activity record(s) imported
InChIKey
OMMVXYNQHWMPMT-UHFFFAOYSA-N
SMILES
CCCC(=O)Nc1ccc(-c2ccc(N3CCN(C)CC3)c(Nc3ncnc(Cl)c3N)c2)cc1
Aliases
BDBM783456 (preferred) US12453731, Example 36 (source_name) BDBM783456 (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:BDBM783456 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:BDBM783456 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM783456 Open - 10.7270/Q2P273XH
PubChem CID164769784 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(=O)Nc1ccc(-c2ccc(N3CCN(C)CC3)c(Nc3ncnc(Cl)c3N)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042395/BDB042395.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042395/BDB042395.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042395/BDB042395.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042395/BDB042395.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042395/BDB042395.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM783456 IC50 261 nM Moderate DOI: 10.7270/Q2P273XH 1
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM783456 IC50 261 nM Moderate DOI: 10.7270/Q2P273XH 1