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BDBM50601692

E3L062416
Internal ID: BDB062416
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB062416/BDB062416.sdf
Basic Properties
Compound ID
E3L062416
Internal ID
BDB062416
Molecular formula
C29H34ClFN6O2
Molecular weight
553.082000
Exact mass
552.241580
XLogP
4.1194
TPSA
116.7200
HBA / HBD
6 / 4
Rotatable bonds
8
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 7.40000000 nM
3 activity record(s) imported
InChIKey
OGLREAITVXTJOM-UHFFFAOYSA-N
SMILES
Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)NCCCN)cc3)ccc2N2CCN(C)CC2)c1Cl
Aliases
BDBM50601692 (preferred) 5-amino-N-[5-[4-(3-aminopropylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide (source_name) BDBM50601692 (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:BDBM50601692 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:BDBM50601692 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601692 Open - 10.7270/Q2B85D61 PMID: 34283608
PubChem CID168269940 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(-c3ccc(C(=O)NCCCN)cc3)ccc2N2CCN(C)CC2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062416/BDB062416.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062416/BDB062416.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062416/BDB062416.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062416/BDB062416.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062416/BDB062416.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50601692 IC50 190 nM Moderate DOI: 10.7270/Q2B85D61
PMID: 34283608 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50601692 IC50 7.4 nM Very high DOI: 10.7270/Q2B85D61
PMID: 34283608 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50601692 Kd 14 nM High DOI: 10.7270/Q2B85D61
PMID: 34283608 		1