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BDBM50573850

E3L061118
Internal ID: BDB061118
Activity data available Local docking-ready structure
Dock with Q12830
Structure
/e3_file/ligand_db/generated/BDB061118/BDB061118.sdf
Basic Properties
Compound ID
E3L061118
Internal ID
BDB061118
Molecular formula
C21H25N5O2S
Molecular weight
411.531000
Exact mass
411.172896
XLogP
3.2432
TPSA
83.8800
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 157.00000000 nM
1 activity record(s) imported
InChIKey
VGPCSFVRUVKAMJ-UHFFFAOYSA-N
SMILES
Cc1cn(CCCN(C)C)c2ccc(-c3nc(S(C)(=O)=O)nc4[nH]ccc34)cc12
Aliases
BDBM50573850 (preferred) N,N-dimethyl-3-[3-methyl-5-(2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]propan-1-amine (source_name) BDBM50573850 (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:BDBM50573850 medium
; target=Nucleosome-remodeling factor subunit BPTF
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50573850 Open - 10.1021/acs.jmedchem.1c00721 PMID: 34375106
PubChem CID164617086 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cn(CCCN(C)C)c2ccc(-c3nc(S(C)(=O)=O)nc4[nH]ccc34)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061118/BDB061118.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061118/BDB061118.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061118/BDB061118.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061118/BDB061118.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061118/BDB061118.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50573850 IC50 157 nM Moderate DOI: 10.1021/acs.jmedchem.1c00721
PMID: 34375106 		1