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BDBM749153

E3L039123
Internal ID: BDB039123
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039123/BDB039123.sdf
Basic Properties
Compound ID
E3L039123
Internal ID
BDB039123
Molecular formula
C27H31N3O4
Molecular weight
461.562000
Exact mass
461.231456
XLogP
5.0769
TPSA
84.6600
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
VHIGSMKFFFWSLS-HSZRJFAPSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(C4CCCCC4)n3[C@H](Cc3ccccc3)C(=O)O)c2C1
Aliases
BDBM749153 (preferred) (2R)-2-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-3-phenylpropanoic acid (source_name) BDBM749153 (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:BDBM749153 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749153 Open - 10.7270/Q25D8XFB
PubChem CID164806771 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc(C4CCCCC4)n3[C@H](Cc3ccccc3)C(=O)O)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039123/BDB039123.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039123/BDB039123.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039123/BDB039123.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039123/BDB039123.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039123/BDB039123.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749153 IC50 55 nM High DOI: 10.7270/Q25D8XFB 1