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BDBM50573840

E3L061108
Internal ID: BDB061108
Activity data available Local docking-ready structure
Dock with Q12830
Structure
/e3_file/ligand_db/generated/BDB061108/BDB061108.sdf
Basic Properties
Compound ID
E3L061108
Internal ID
BDB061108
Molecular formula
C21H29N5O2S
Molecular weight
415.563000
Exact mass
415.204196
XLogP
3.2754
TPSA
80.1200
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 16.00000000 nM
2 activity record(s) imported
InChIKey
ZDOGUAMAYSSYLX-UHFFFAOYSA-N
SMILES
CCCNc1cc(-c2ccc3c(ccn3CCCN(C)C)c2)nc(S(C)(=O)=O)n1
Aliases
BDBM50573840 (preferred) 6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propyl-pyrimidin-4-amine (source_name) BDBM50573840 (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:BDBM50573840 medium
; target=Nucleosome-remodeling factor subunit BPTF
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50573840 Open - 10.1021/acs.jmedchem.1c00721 PMID: 34375106
PubChem CID155903114 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCNc1cc(-c2ccc3c(ccn3CCCN(C)C)c2)nc(S(C)(=O)=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061108/BDB061108.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061108/BDB061108.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061108/BDB061108.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061108/BDB061108.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061108/BDB061108.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50573840 IC50 16 nM High DOI: 10.1021/acs.jmedchem.1c00721
PMID: 34375106 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50573840 Kd 49600 nM Low DOI: 10.1021/acs.jmedchem.1c00721
PMID: 34375106 		1