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BDBM749294

E3L039264
Internal ID: BDB039264
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039264/BDB039264.sdf
Basic Properties
Compound ID
E3L039264
Internal ID
BDB039264
Molecular formula
C28H35N5O5S
Molecular weight
553.685000
Exact mass
553.235890
XLogP
3.5248
TPSA
113.8400
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 50500.00000000 nM
1 activity record(s) imported
InChIKey
ABRJEZBBOKGSDX-LJQANCHMSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(C4CCN(S(=O)(=O)NC(C)=O)CC4)n3[C@H](C)Cc3ccccc3)c2C1
Aliases
BDBM749294 (preferred) methyl 2-[1-(acetylsulfamoyl)piperidin-4-yl]-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate (source_name) BDBM749294 (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:BDBM749294 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749294 Open - 10.7270/Q25D8XFB
PubChem CID155133017 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc(C4CCN(S(=O)(=O)NC(C)=O)CC4)n3[C@H](C)Cc3ccccc3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039264/BDB039264.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039264/BDB039264.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039264/BDB039264.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039264/BDB039264.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039264/BDB039264.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749294 IC50 50500 nM Low DOI: 10.7270/Q25D8XFB 1