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DC-BPi-11

E3L061112
Internal ID: BDB061112
Activity data available Local docking-ready structure
Dock with Q12830
Structure
/e3_file/ligand_db/generated/BDB061112/BDB061112.sdf
Basic Properties
Compound ID
E3L061112
Internal ID
BDB061112
Molecular formula
C20H23N5O2S
Molecular weight
397.504000
Exact mass
397.157246
XLogP
2.9348
TPSA
83.8800
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 27.00000000 nM
3 activity record(s) imported
InChIKey
PNAZPTARVAORJD-UHFFFAOYSA-N
SMILES
CN(C)CCCn1ccc2cc(-c3nc(S(C)(=O)=O)nc4[nH]ccc34)ccc21
Aliases
BDBM50573844 (preferred) DC-BPi-11 (source_name) BDBM50573844 (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:BDBM50573844 medium
; target=Nucleosome-remodeling factor subunit BPTF
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50573844 Open - 10.1021/acs.jmedchem.1c00721 PMID: 34375106
PubChem CID163410002 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCCn1ccc2cc(-c3nc(S(C)(=O)=O)nc4[nH]ccc34)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061112/BDB061112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061112/BDB061112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061112/BDB061112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061112/BDB061112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061112/BDB061112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50573844 IC50 27 nM High DOI: 10.1021/acs.jmedchem.1c00721
PMID: 34375106 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50573844 EC50 120 nM Moderate DOI: 10.1021/acs.jmedchem.1c00721
PMID: 34375106 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50573844 Kd 20700 nM Low DOI: 10.1021/acs.jmedchem.1c00721
PMID: 34375106 		1