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BDBM50200387

E3L048328
Internal ID: BDB048328
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB048328/BDB048328.sdf
Basic Properties
Compound ID
E3L048328
Internal ID
BDB048328
Molecular formula
C16H20N4O
Molecular weight
284.363000
Exact mass
284.163711
XLogP
2.3767
TPSA
50.1600
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 200.00000000 nM
3 activity record(s) imported
InChIKey
FEVFEDHOYMRQIZ-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3cccc(C)c3)nn2C)C1
Aliases
BDBM50200387 (preferred) 1-[1-methyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (source_name) BDBM50200387 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50200387 medium
; target=CREB-binding protein
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50200387 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50200387 Open - 10.1021/acs.jmedchem.6b01022; 10.7270/Q23N25G6 PMID: 27682507
PubChem CID121372897 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3cccc(C)c3)nn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048328/BDB048328.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048328/BDB048328.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048328/BDB048328.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048328/BDB048328.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048328/BDB048328.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50200387 IC50 260 nM Moderate DOI: 10.7270/Q23N25G6 1
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50200387 IC50 200 nM Moderate DOI: 10.1021/acs.jmedchem.6b01022
PMID: 27682507 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50200387 IC50 200 nM Moderate DOI: 10.1021/acs.jmedchem.6b01022
PMID: 27682507 		1