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BDBM617497

E3L030643
Internal ID: BDB030643
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB030643/BDB030643.sdf
Basic Properties
Compound ID
E3L030643
Internal ID
BDB030643
Molecular formula
C26H32ClFN8O3
Molecular weight
559.046000
Exact mass
558.226993
XLogP
2.7208
TPSA
130.6400
HBA / HBD
8 / 3
Rotatable bonds
9
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 44.00000000 nM
2 activity record(s) imported
InChIKey
REHHHTOKJZATST-UHFFFAOYSA-N
SMILES
CCOCCNC(=O)c1cn(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3cc(N)c(F)c(C)c3Cl)c2)nn1
Aliases
BDBM617497 (preferred) 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]-N-(2-ethoxyethyl)triazole-4-carboxamide (source_name) BDBM617497 (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:BDBM617497 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:BDBM617497 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM617497 Open - 10.7270/Q2222ZXC
PubChem CID168679361 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOCCNC(=O)c1cn(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3cc(N)c(F)c(C)c3Cl)c2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030643/BDB030643.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030643/BDB030643.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030643/BDB030643.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030643/BDB030643.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030643/BDB030643.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM617497 IC50 44 nM High DOI: 10.7270/Q2222ZXC 1
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM617497 IC50 44 nM High DOI: 10.7270/Q2222ZXC 1