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BDBM50311438

E3L051893
Internal ID: BDB051893
Activity data available Local docking-ready structure
Dock with O15164 Dock with Q09472 Dock with Q92793 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB051893/BDB051893.sdf
Basic Properties
Compound ID
E3L051893
Internal ID
BDB051893
Molecular formula
C24H24N2O6
Molecular weight
436.464000
Exact mass
436.163436
XLogP
4.2951
TPSA
106.8600
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 1000.00000000 nM
4 activity record(s) imported
InChIKey
MBYTWRXIPXJQJP-UHFFFAOYSA-N
SMILES
CC(=O)n1cc(C(=O)Nc2cc(COC3CCCCO3)cc(C(=O)O)c2)c2ccccc21
Aliases
BDBM50311438 (preferred) 3-[(1-Acetylindole-3-carbonyl)amino]-5-(oxan-2-yloxymethyl)benzoic acid (source_name) BDBM50311438 (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:BDBM50311438 medium
; target=Transcription intermediary factor 1-alpha
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50311438 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50311438 medium
; target=CREB-binding protein
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50311438 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311438 Open - 10.1016/j.ejmech.2018.01.087 PMID: 29448139
PubChem CID145954441 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)n1cc(C(=O)Nc2cc(COC3CCCCO3)cc(C(=O)O)c2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051893/BDB051893.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051893/BDB051893.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051893/BDB051893.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051893/BDB051893.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051893/BDB051893.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50311438 IC50 1000 nM Moderate DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50311438 IC50 >20000 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50311438 IC50 2510 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50311438 IC50 >20000 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1