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BDBM50158624

E3L047068
Internal ID: BDB047068
Activity data available Local docking-ready structure
Dock with O15164 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB047068/BDB047068.sdf
Basic Properties
Compound ID
E3L047068
Internal ID
BDB047068
Molecular formula
C21H18F2N2O4S
Molecular weight
432.448000
Exact mass
432.095534
XLogP
3.7500
TPSA
88.2600
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 1000.00000000 nM
2 activity record(s) imported
InChIKey
QNOJAPBYTXGBLX-UHFFFAOYSA-N
SMILES
Cc1[nH]c(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2c1C(=O)NCC2
Aliases
BDBM50158624 (preferred) 1-[2-(2,4-Difluorophenoxy)-5-methylsulfonylphenyl]-3-methyl-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one (source_name) BDBM50158624 (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:BDBM50158624 medium
; target=Transcription intermediary factor 1-alpha
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50158624 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50158624 Open - 10.1016/j.bmcl.2017.02.057 PMID: 28268136
PubChem CID77843982 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]c(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2c1C(=O)NCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047068/BDB047068.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047068/BDB047068.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047068/BDB047068.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047068/BDB047068.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047068/BDB047068.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50158624 IC50 1000 nM Moderate DOI: 10.1016/j.bmcl.2017.02.057
PMID: 28268136 		1
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50158624 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2017.02.057
PMID: 28268136 		1