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BDBM310898

E3L013642
Internal ID: BDB013642
Activity data available Local docking-ready structure
Dock with O15164 Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB013642/BDB013642.sdf
Basic Properties
Compound ID
E3L013642
Internal ID
BDB013642
Molecular formula
C17H17N3O2
Molecular weight
295.342000
Exact mass
295.132077
XLogP
2.2354
TPSA
58.1000
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 270.00000000 nM
7 activity record(s) imported
InChIKey
YHMNROQTPUKNLA-UHFFFAOYSA-N
SMILES
CN(C)C(=O)c1cccc(-c2cn(C)c(=O)c3[nH]ccc23)c1
Aliases
BDBM310898 (preferred) N,N-Dimethyl-3-(6-Methyl-7-Oxo-6,7-Dihydro-1h-Pyrrolo[2,3-C]pyridin-4-Yl)benzamide (source_name) BDBM310898 (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:BDBM310898 medium
; target=Transcription intermediary factor 1-alpha
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM310898 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM310898 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM310898 Open - 10.1021/acs.jmedchem.6b00264; 10.1021/acs.jmedchem.8b01225 PMID: 27219867; 30289257
PubChem CID119081692 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)c1cccc(-c2cn(C)c(=O)c3[nH]ccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013642/BDB013642.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013642/BDB013642.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013642/BDB013642.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013642/BDB013642.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013642/BDB013642.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM310898 IC50 560 nM Moderate DOI: 10.1021/acs.jmedchem.6b00264
PMID: 27219867 		2 source records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM310898 IC50 560 nM Moderate DOI: 10.1021/acs.jmedchem.8b01225
PMID: 30289257 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM310898 IC50 270 nM Moderate DOI: 10.1021/acs.jmedchem.6b00264
PMID: 27219867 		2 source records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM310898 IC50 910 nM Moderate DOI: 10.1021/acs.jmedchem.6b00264
PMID: 27219867 		2 source records