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BDBM749054

E3L039024
Internal ID: BDB039024
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039024/BDB039024.sdf
Basic Properties
Compound ID
E3L039024
Internal ID
BDB039024
Molecular formula
C26H33N5O4S
Molecular weight
511.648000
Exact mass
511.225326
XLogP
3.3474
TPSA
110.7600
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
JNPSFXDLVGQVQB-SFHVURJKSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(C4CCN(S(N)(=O)=O)CC4)n3[C@@H](C)Cc3ccccc3)c2C1
Aliases
BDBM749054 (preferred) methyl 3-[(2S)-1-phenylpropan-2-yl]-2-(1-sulfamoylpiperidin-4-yl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate (source_name) BDBM749054 (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:BDBM749054 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749054 Open - 10.7270/Q25D8XFB
PubChem CID164806908 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc(C4CCN(S(N)(=O)=O)CC4)n3[C@@H](C)Cc3ccccc3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039024/BDB039024.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039024/BDB039024.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039024/BDB039024.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039024/BDB039024.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039024/BDB039024.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749054 IC50 5.5 nM Very high DOI: 10.7270/Q25D8XFB 1