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BDBM50238140

E3L049359
Internal ID: BDB049359
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049359/BDB049359.sdf
Basic Properties
Compound ID
E3L049359
Internal ID
BDB049359
Molecular formula
C27H30N4O2
Molecular weight
442.563000
Exact mass
442.236876
XLogP
4.9114
TPSA
56.3200
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 450.00000000 nM
1 activity record(s) imported
InChIKey
KDHKQAZRLZNKIT-GOTSBHOMSA-N
SMILES
Cc1noc(C)c1-c1ccc2c(c1)nc1n2[C@H](CN2CCOCC2)C[C@@H]1Cc1ccccc1
Aliases
BDBM50238140 (preferred) 4-[[(1S,3S)-3-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]methyl]morpholine (source_name) BDBM50238140 (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:BDBM50238140 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50238140 Open - 10.1021/acs.jmedchem.6b01839 PMID: 28375629
PubChem CID137642411 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ccc2c(c1)nc1n2[C@H](CN2CCOCC2)C[C@@H]1Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049359/BDB049359.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049359/BDB049359.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049359/BDB049359.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049359/BDB049359.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049359/BDB049359.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50238140 IC50 450 nM Moderate DOI: 10.1021/acs.jmedchem.6b01839
PMID: 28375629 		1