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BDBM50234940

E3L049194
Internal ID: BDB049194
Activity data available Local docking-ready structure
Dock with Q12830 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049194/BDB049194.sdf
Basic Properties
Compound ID
E3L049194
Internal ID
BDB049194
Molecular formula
C12H13ClN4O
Molecular weight
264.716000
Exact mass
264.077789
XLogP
1.6360
TPSA
72.9400
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 220.00000000 nM
2 activity record(s) imported
InChIKey
OHVGMQWGTYKZJL-UHFFFAOYSA-N
SMILES
Cn1ncc(Nc2ccccc2CN)c(Cl)c1=O
Aliases
BDBM50234940 (preferred) 5-[2-(Aminomethyl)anilino]-4-chloro-2-methylpyridazin-3-one (source_name) BDBM50234940 (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:BDBM50234940 medium
; target=Nucleosome-remodeling factor subunit BPTF
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50234940 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234940 Open - 10.1021/acs.jmedchem.1c01294; 10.1021/acs.jmedchem.6b01566 PMID: 34515477; 28002667
PubChem CID137661043 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc(Nc2ccccc2CN)c(Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049194/BDB049194.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049194/BDB049194.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049194/BDB049194.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049194/BDB049194.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049194/BDB049194.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234940 IC50 1000 nM Moderate DOI: 10.1021/acs.jmedchem.6b01566
PMID: 28002667 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50234940 IC50 220 nM Moderate DOI: 10.1021/acs.jmedchem.1c01294
PMID: 34515477 		1