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BDBM749257

E3L039227
Internal ID: BDB039227
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039227/BDB039227.sdf
Basic Properties
Compound ID
E3L039227
Internal ID
BDB039227
Molecular formula
C29H33N5O4
Molecular weight
515.614000
Exact mass
515.253255
XLogP
5.1301
TPSA
102.4800
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
DJRSNJHFMMGUNG-HMXCVIKNSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc([C@H]4CC[C@H](C(=O)O)CC4)n3[C@H](C)Cn3ncc4ccccc43)c2C1
Aliases
BDBM749257 (preferred) BDBM749257 (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:BDBM749257 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749257 Open - 10.7270/Q25D8XFB
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)CC4)n3[C@H](C)Cn3ncc4ccccc43)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039227/BDB039227.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039227/BDB039227.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039227/BDB039227.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039227/BDB039227.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039227/BDB039227.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749257 IC50 550 nM Moderate DOI: 10.7270/Q25D8XFB 1