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BDBM50238128

E3L049348
Internal ID: BDB049348
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049348/BDB049348.sdf
Basic Properties
Compound ID
E3L049348
Internal ID
BDB049348
Molecular formula
C24H28N6O2
Molecular weight
432.528000
Exact mass
432.227374
XLogP
3.4500
TPSA
74.1400
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 130.00000000 nM
1 activity record(s) imported
InChIKey
IETKGLAMRVQROF-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1-c1ccc2c(c1)nc(-c1cnn3c1CCC3)n2CCN1CCOCC1
Aliases
BDBM50238128 (preferred) 4-[2-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]morpholine (source_name) BDBM50238128 (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:BDBM50238128 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50238128 Open - 10.1021/acs.jmedchem.6b01839 PMID: 28375629
PubChem CID137659158 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ccc2c(c1)nc(-c1cnn3c1CCC3)n2CCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049348/BDB049348.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049348/BDB049348.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049348/BDB049348.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049348/BDB049348.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049348/BDB049348.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50238128 IC50 130 nM Moderate DOI: 10.1021/acs.jmedchem.6b01839
PMID: 28375629 		1