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BDBM50573200

E3L061064
Internal ID: BDB061064
Activity data available Local docking-ready structure
Dock with Q12830 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB061064/BDB061064.sdf
Basic Properties
Compound ID
E3L061064
Internal ID
BDB061064
Molecular formula
C13H15BrN4O
Molecular weight
323.194000
Exact mass
322.042923
XLogP
1.7876
TPSA
72.9400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
Kd unknown 9.30000000 nM
3 activity record(s) imported
InChIKey
CIUXKWFQVPTMEQ-UHFFFAOYSA-N
SMILES
Cn1ncc(Nc2ccc(CCN)cc2)c(Br)c1=O
Aliases
BDBM50573200 (preferred) 5-[4-(2-Aminoethyl)anilino]-4-bromo-2-methylpyridazin-3-one (source_name) BDBM50573200 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q12830 BPTF;FAC1;FALZ
Nucleosome-remodeling factor subunit BPTF		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50573200 medium
; target=Nucleosome-remodeling factor subunit BPTF
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50573200 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50573200 Open - 10.1021/acs.jmedchem.1c01294 PMID: 34515477
PubChem CID164617166 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc(Nc2ccc(CCN)cc2)c(Br)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061064/BDB061064.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061064/BDB061064.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061064/BDB061064.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061064/BDB061064.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061064/BDB061064.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50573200 Kd 14 nM High DOI: 10.1021/acs.jmedchem.1c01294
PMID: 34515477 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50573200 IC50 36 nM High DOI: 10.1021/acs.jmedchem.1c01294
PMID: 34515477 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50573200 Kd 9.3 nM Very high DOI: 10.1021/acs.jmedchem.1c01294
PMID: 34515477 		1