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BDBM617524

E3L030669
Internal ID: BDB030669
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB030669/BDB030669.sdf
Basic Properties
Compound ID
E3L030669
Internal ID
BDB030669
Molecular formula
C28H35ClF2N8O2
Molecular weight
589.091000
Exact mass
588.253956
XLogP
4.3526
TPSA
112.6200
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 4.91000000 nM
2 activity record(s) imported
InChIKey
ZXHKWXJHZNMEBY-IYBDPMFKSA-N
SMILES
CCN(CC)C(=O)c1cn(-c2cc(NC(=O)c3cc(N)c(F)c(C)c3Cl)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)nn1
Aliases
BDBM617524 (preferred) 1-[5-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N,N-diethyltriazole-4-carboxamide (source_name) BDBM617524 (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:BDBM617524 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:BDBM617524 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM617524 Open - 10.7270/Q2222ZXC
PubChem CID168679386 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)C(=O)c1cn(-c2cc(NC(=O)c3cc(N)c(F)c(C)c3Cl)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030669/BDB030669.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030669/BDB030669.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030669/BDB030669.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030669/BDB030669.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030669/BDB030669.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM617524 IC50 4.91 nM Very high DOI: 10.7270/Q2222ZXC 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM617524 IC50 4.91 nM Very high DOI: 10.7270/Q2222ZXC 1