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BDBM50238143

E3L049362
Internal ID: BDB049362
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049362/BDB049362.sdf
Basic Properties
Compound ID
E3L049362
Internal ID
BDB049362
Molecular formula
C26H31N5O
Molecular weight
429.568000
Exact mass
429.252861
XLogP
4.1606
TPSA
58.9700
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 2400.00000000 nM
1 activity record(s) imported
InChIKey
LNHAFDOZWRDZLA-UHFFFAOYSA-N
SMILES
Cc1n[nH]c(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCOCC1
Aliases
BDBM50238143 (preferred) 4-[2-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-phenylethyl)benzimidazol-1-yl]ethyl]morpholine (source_name) BDBM50238143 (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:BDBM50238143 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50238143 Open - 10.1021/acs.jmedchem.6b01839 PMID: 28375629
PubChem CID137655043 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1n[nH]c(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049362/BDB049362.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049362/BDB049362.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049362/BDB049362.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049362/BDB049362.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049362/BDB049362.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50238143 IC50 2400 nM Low DOI: 10.1021/acs.jmedchem.6b01839
PMID: 28375629 		1