< Back to small molecule database

BDBM50238135

E3L049355
Internal ID: BDB049355
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049355/BDB049355.sdf
Basic Properties
Compound ID
E3L049355
Internal ID
BDB049355
Molecular formula
C26H31N5O2
Molecular weight
445.567000
Exact mass
445.247775
XLogP
4.0077
TPSA
82.3400
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
DWCHPIPMUGWMGT-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(N)cc1)n2CCN1CCOCC1
Aliases
BDBM50238135 (preferred) 4-[2-[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]aniline (source_name) BDBM50238135 (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:BDBM50238135 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50238135 Open - 10.1021/acs.jmedchem.6b01839 PMID: 28375629
PubChem CID137640750 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(N)cc1)n2CCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049355/BDB049355.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049355/BDB049355.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049355/BDB049355.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049355/BDB049355.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049355/BDB049355.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50238135 IC50 90 nM High DOI: 10.1021/acs.jmedchem.6b01839
PMID: 28375629 		1