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BDBM50573203

E3L061067
Internal ID: BDB061067
Activity data available Local docking-ready structure
Dock with Q12830 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB061067/BDB061067.sdf
Basic Properties
Compound ID
E3L061067
Internal ID
BDB061067
Molecular formula
C13H12ClN5O
Molecular weight
289.726000
Exact mass
289.073038
XLogP
1.6226
TPSA
96.7300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
Kd unknown 200.00000000 nM
3 activity record(s) imported
InChIKey
GXHSEYWYHGZDGJ-UHFFFAOYSA-N
SMILES
N#CCn1ncc(Nc2ccc(CN)cc2)c(Cl)c1=O
Aliases
BDBM50573203 (preferred) 2-[4-[4-(Aminomethyl)anilino]-5-chloro-6-oxopyridazin-1-yl]acetonitrile (source_name) BDBM50573203 (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:BDBM50573203 medium
; target=Nucleosome-remodeling factor subunit BPTF
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50573203 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50573203 Open - 10.1021/acs.jmedchem.1c01294 PMID: 34515477
PubChem CID164618738 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CCn1ncc(Nc2ccc(CN)cc2)c(Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061067/BDB061067.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061067/BDB061067.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061067/BDB061067.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061067/BDB061067.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061067/BDB061067.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50573203 Kd 300 nM Moderate DOI: 10.1021/acs.jmedchem.1c01294
PMID: 34515477 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50573203 IC50 380 nM Moderate DOI: 10.1021/acs.jmedchem.1c01294
PMID: 34515477 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50573203 Kd 200 nM Moderate DOI: 10.1021/acs.jmedchem.1c01294
PMID: 34515477 		1