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BDBM50573204

E3L061068
Internal ID: BDB061068
Activity data available Local docking-ready structure
Dock with Q12830
Structure
/e3_file/ligand_db/generated/BDB061068/BDB061068.sdf
Basic Properties
Compound ID
E3L061068
Internal ID
BDB061068
Molecular formula
C14H17ClN4O
Molecular weight
292.770000
Exact mass
292.109089
XLogP
2.6799
TPSA
72.9400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 790.00000000 nM
1 activity record(s) imported
InChIKey
PCYLMPLQULARSL-UHFFFAOYSA-N
SMILES
CC(C)n1ncc(Nc2ccc(CN)cc2)c(Cl)c1=O
Aliases
BDBM50573204 (preferred) 5-[4-(Aminomethyl)anilino]-4-chloro-2-propan-2-ylpyridazin-3-one (source_name) BDBM50573204 (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:BDBM50573204 medium
; target=Nucleosome-remodeling factor subunit BPTF
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50573204 Open - 10.1021/acs.jmedchem.1c01294 PMID: 34515477
PubChem CID164622162 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1ncc(Nc2ccc(CN)cc2)c(Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061068/BDB061068.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061068/BDB061068.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061068/BDB061068.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061068/BDB061068.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061068/BDB061068.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50573204 IC50 790 nM Moderate DOI: 10.1021/acs.jmedchem.1c01294
PMID: 34515477 		1