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BDBM50172112

E3L047380
Internal ID: BDB047380
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB047380/BDB047380.sdf
Basic Properties
Compound ID
E3L047380
Internal ID
BDB047380
Molecular formula
C16H15N3O2
Molecular weight
281.315000
Exact mass
281.116427
XLogP
2.8657
TPSA
49.0500
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
21 / 4
Activity summary
Kd unknown 6200.00000000 nM
1 activity record(s) imported
InChIKey
RVHAVBXZRUCGCC-UHFFFAOYSA-N
SMILES
CC(=O)n1cc(-c2c(C)nn3c2OCC3)c2ccccc21
Aliases
BDBM50172112 (preferred) 1-[3-(6-Methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)indol-1-yl]ethanone (source_name) BDBM50172112 (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:BDBM50172112 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50172112 Open - 10.1021/acs.jmedchem.5b01757 PMID: 26982797
PubChem CID127045252 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)n1cc(-c2c(C)nn3c2OCC3)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047380/BDB047380.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047380/BDB047380.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047380/BDB047380.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047380/BDB047380.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047380/BDB047380.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50172112 Kd 6200 nM Low DOI: 10.1021/acs.jmedchem.5b01757
PMID: 26982797 		1