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BDBM617529

E3L030673
Internal ID: BDB030673
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB030673/BDB030673.sdf
Basic Properties
Compound ID
E3L030673
Internal ID
BDB030673
Molecular formula
C29H35ClF2N8O3
Molecular weight
617.101000
Exact mass
616.248871
XLogP
3.7794
TPSA
130.6400
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 3.99000000 nM
2 activity record(s) imported
InChIKey
LPIDLPNUIRWPLW-IYBDPMFKSA-N
SMILES
Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)NC4CCOCC4)nn3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)c1Cl
Aliases
BDBM617529 (preferred) 1-[5-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(oxan-4-yl)triazole-4-carboxamide (source_name) BDBM617529 (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:BDBM617529 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:BDBM617529 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM617529 Open - 10.7270/Q2222ZXC
PubChem CID168679390 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)NC4CCOCC4)nn3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030673/BDB030673.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030673/BDB030673.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030673/BDB030673.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030673/BDB030673.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030673/BDB030673.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM617529 IC50 3.99 nM Very high DOI: 10.7270/Q2222ZXC 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM617529 IC50 3.99 nM Very high DOI: 10.7270/Q2222ZXC 1