< Back to small molecule database

2-Phenyl-octahydropyrrolo(3,4-c)pyrrole

E3L064178
Internal ID: BDB064178
Activity data available Local docking-ready structure
Dock with Q12830
Structure
/e3_file/ligand_db/generated/BDB064178/BDB064178.sdf
Basic Properties
Compound ID
E3L064178
Internal ID
BDB064178
Molecular formula
C12H16N2
Molecular weight
188.274000
Exact mass
188.131349
XLogP
1.3422
TPSA
15.2700
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
14 / 3
Activity summary
IC50 unknown 150000.00000000 nM
1 activity record(s) imported
InChIKey
ZPKIUZZZFIZELT-UHFFFAOYSA-N
SMILES
c1ccc(N2CC3CNCC3C2)cc1
Aliases
BDBM50629491 (preferred) 2-Phenyl-octahydropyrrolo(3,4-c)pyrrole (source_name) BDBM50629491 (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:BDBM50629491 medium
; target=Nucleosome-remodeling factor subunit BPTF
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50629491 Open - 10.1021/acsmedchemlett.3c00343 PMID: 37849548
PubChem CID12958527 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(N2CC3CNCC3C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064178/BDB064178.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064178/BDB064178.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064178/BDB064178.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064178/BDB064178.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064178/BDB064178.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50629491 IC50 150000 nM Low DOI: 10.1021/acsmedchemlett.3c00343
PMID: 37849548 		1