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Pfi-4

E3L044685
Internal ID: BDB044685
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB044685/BDB044685.sdf
Basic Properties
Compound ID
E3L044685
Internal ID
BDB044685
Molecular formula
C21H24N4O3
Molecular weight
380.448000
Exact mass
380.184841
XLogP
2.7381
TPSA
68.5000
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
QCIJLRJBZDBVDB-UHFFFAOYSA-N
SMILES
COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
Aliases
BDBM50032927 (preferred) Pfi-4 (source_name) BDBM50032927 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15164 TRIM24;RNF82;TIF1;TIF1A
Transcription intermediary factor 1-alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50032927 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50032927 Open - 10.1021/acschembio.7b00481 PMID: 28849908
PubChem CID40642506 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044685/BDB044685.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044685/BDB044685.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044685/BDB044685.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044685/BDB044685.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044685/BDB044685.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50032927 IC50 >10000 nM Low DOI: 10.1021/acschembio.7b00481
PMID: 28849908 		1