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3-[(1-Acetylindole-3-carbonyl)amino]benzoic acid

E3L051892
Internal ID: BDB051892
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/BDB051892/BDB051892.sdf
Basic Properties
Compound ID
E3L051892
Internal ID
BDB051892
Molecular formula
C18H14N2O4
Molecular weight
322.320000
Exact mass
322.095357
XLogP
3.2519
TPSA
88.4000
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 1690.00000000 nM
4 activity record(s) imported
InChIKey
COLNOFWMIQPRKJ-UHFFFAOYSA-N
SMILES
CC(=O)n1cc(C(=O)Nc2cccc(C(=O)O)c2)c2ccccc21
Aliases
BDBM50311387 (preferred) 3-[(1-Acetylindole-3-carbonyl)amino]benzoic acid (source_name) BDBM50311387 (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:BDBM50311387 medium
; target=Transcription intermediary factor 1-alpha
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50311387 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50311387 medium
; target=CREB-binding protein
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50311387 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311387 Open - 10.1016/j.ejmech.2018.01.087 PMID: 29448139
PubChem CID145952497 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)n1cc(C(=O)Nc2cccc(C(=O)O)c2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051892/BDB051892.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051892/BDB051892.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051892/BDB051892.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051892/BDB051892.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051892/BDB051892.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50311387 IC50 1690 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50311387 IC50 >20000 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50311387 IC50 5550 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50311387 IC50 >20000 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1