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BDBM50459789

E3L056967
Internal ID: BDB056967
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB056967/BDB056967.sdf
Basic Properties
Compound ID
E3L056967
Internal ID
BDB056967
Molecular formula
C19H22N2O4S
Molecular weight
374.462000
Exact mass
374.130028
XLogP
3.3536
TPSA
75.7100
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
Kd unknown 970.00000000 nM
2 activity record(s) imported
InChIKey
RQTBYFUCRQFPAU-UHFFFAOYSA-N
SMILES
CCOc1ccc(C(C)=O)cc1Nc1ccc2c(c1)N(S(C)(=O)=O)CC2
Aliases
BDBM50459789 (preferred) 1-[4-Ethoxy-3-[(1-methylsulfonyl-2,3-dihydroindol-6-yl)amino]phenyl]ethanone (source_name) BDBM50459789 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50459789 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50459789 Open - 10.1021/acsmedchemlett.8b00286 PMID: 30258543
PubChem CID145976144 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(C(C)=O)cc1Nc1ccc2c(c1)N(S(C)(=O)=O)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056967/BDB056967.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056967/BDB056967.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056967/BDB056967.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056967/BDB056967.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056967/BDB056967.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50459789 IC50 7700 nM Low DOI: 10.1021/acsmedchemlett.8b00286
PMID: 30258543 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50459789 Kd 970 nM Moderate DOI: 10.1021/acsmedchemlett.8b00286
PMID: 30258543 		1