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Nvs-cecr2-1

E3L047035
Internal ID: BDB047035
Activity data available Local docking-ready structure
Dock with Q12830
Structure
/e3_file/ligand_db/generated/BDB047035/BDB047035.sdf
Basic Properties
Compound ID
E3L047035
Internal ID
BDB047035
Molecular formula
C27H37N5O2S
Molecular weight
495.693000
Exact mass
495.266796
XLogP
5.3380
TPSA
88.9100
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 1461.00000000 nM
1 activity record(s) imported
InChIKey
XVECNLUKQDKOST-UHFFFAOYSA-N
SMILES
CCCS(=O)(=O)c1nc(NC2CC2)cc(-c2ccc3c(ccn3C3CC(C)(C)NC(C)(C)C3)c2)n1
Aliases
BDBM50157606 (preferred) Nvs-cecr2-1 (source_name) BDBM50157606 (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:BDBM50157606 medium
; target=Nucleosome-remodeling factor subunit BPTF
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50157606 Open - 10.1039/c6md00373g PMID: 29170712
PubChem CID117072550 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCS(=O)(=O)c1nc(NC2CC2)cc(-c2ccc3c(ccn3C3CC(C)(C)NC(C)(C)C3)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047035/BDB047035.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047035/BDB047035.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047035/BDB047035.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047035/BDB047035.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047035/BDB047035.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50157606 IC50 1461 nM Low DOI: 10.1039/c6md00373g
PMID: 29170712 		1