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BDBM749275

E3L039245
Internal ID: BDB039245
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039245/BDB039245.sdf
Basic Properties
Compound ID
E3L039245
Internal ID
BDB039245
Molecular formula
C28H33N3O4
Molecular weight
475.589000
Exact mass
475.247107
XLogP
5.2412
TPSA
84.6600
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
KMAHAHKFJTXPEZ-QIJUGHKUSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc([C@@H]4CC[C@H](C(=O)O)C4)n3[C@H](C)Cc3ccccc3C)c2C1
Aliases
BDBM749275 (preferred) cis-(1S,3R)-3-[8-methoxycarbonyl-3-[(2R)-1-(2-methylphenyl)propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclopentane-1-carboxylic acid (source_name) BDBM749275 (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:BDBM749275 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749275 Open - 10.7270/Q25D8XFB
PubChem CID164807026 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc([C@@H]4CC[C@H](C(=O)O)C4)n3[C@H](C)Cc3ccccc3C)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039245/BDB039245.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039245/BDB039245.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039245/BDB039245.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039245/BDB039245.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039245/BDB039245.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749275 IC50 550 nM Moderate DOI: 10.7270/Q25D8XFB 1