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BDBM50238136

E3L049356
Internal ID: BDB049356
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049356/BDB049356.sdf
Basic Properties
Compound ID
E3L049356
Internal ID
BDB049356
Molecular formula
C27H29N5O2
Molecular weight
455.562000
Exact mass
455.232125
XLogP
4.2972
TPSA
80.1100
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
XHZVBTGVNXFDQW-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(C#N)cc1)n2CCN1CCOCC1
Aliases
BDBM50238136 (preferred) 4-[2-[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]benzonitrile (source_name) BDBM50238136 (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:BDBM50238136 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50238136 Open - 10.1021/acs.jmedchem.6b01839 PMID: 28375629
PubChem CID137631500 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(C#N)cc1)n2CCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049356/BDB049356.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049356/BDB049356.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049356/BDB049356.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049356/BDB049356.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049356/BDB049356.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50238136 IC50 300 nM Moderate DOI: 10.1021/acs.jmedchem.6b01839
PMID: 28375629 		1