< Back to small molecule database

BDBM50573201

E3L061065
Internal ID: BDB061065
Activity data available Local docking-ready structure
Dock with Q12830 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB061065/BDB061065.sdf
Basic Properties
Compound ID
E3L061065
Internal ID
BDB061065
Molecular formula
C16H21ClN4O
Molecular weight
320.824000
Exact mass
320.140389
XLogP
2.6715
TPSA
50.1600
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 56.00000000 nM
3 activity record(s) imported
InChIKey
RORQWFZBNDBULQ-UHFFFAOYSA-N
SMILES
CN(C)CCCc1ccc(Nc2cnn(C)c(=O)c2Cl)cc1
Aliases
BDBM50573201 (preferred) 4-Chloro-5-[4-[3-(dimethylamino)propyl]anilino]-2-methylpyridazin-3-one (source_name) BDBM50573201 (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:BDBM50573201 medium
; target=Nucleosome-remodeling factor subunit BPTF
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50573201 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50573201 Open - 10.1021/acs.jmedchem.1c01294 PMID: 34515477
PubChem CID164615489 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCCc1ccc(Nc2cnn(C)c(=O)c2Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061065/BDB061065.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061065/BDB061065.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061065/BDB061065.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061065/BDB061065.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061065/BDB061065.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50573201 Kd 370 nM Moderate DOI: 10.1021/acs.jmedchem.1c01294
PMID: 34515477 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50573201 IC50 56 nM High DOI: 10.1021/acs.jmedchem.1c01294
PMID: 34515477 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50573201 Kd 70 nM High DOI: 10.1021/acs.jmedchem.1c01294
PMID: 34515477 		1