< Back to small molecule database

US12453731, Example 65

E3L042424
Internal ID: BDB042424
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042424/BDB042424.sdf
Basic Properties
Compound ID
E3L042424
Internal ID
BDB042424
Molecular formula
C25H30ClN7O
Molecular weight
480.016000
Exact mass
479.220036
XLogP
3.8848
TPSA
90.6200
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 671.00000000 nM
2 activity record(s) imported
InChIKey
YUEFSBOPWLJTFW-UHFFFAOYSA-N
SMILES
Cc1c(-c2ccc(C(=O)N(C)C)cc2)ccc(N2CCN(C)CC2)c1Nc1ncnc(Cl)c1N
Aliases
BDBM783485 (preferred) US12453731, Example 65 (source_name) BDBM783485 (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:BDBM783485 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:BDBM783485 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM783485 Open - 10.7270/Q2P273XH
PubChem CID164769799 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(-c2ccc(C(=O)N(C)C)cc2)ccc(N2CCN(C)CC2)c1Nc1ncnc(Cl)c1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042424/BDB042424.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042424/BDB042424.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042424/BDB042424.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042424/BDB042424.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042424/BDB042424.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM783485 IC50 671 nM Moderate DOI: 10.7270/Q2P273XH 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM783485 IC50 671 nM Moderate DOI: 10.7270/Q2P273XH 1