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BDBM749246

E3L039216
Internal ID: BDB039216
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039216/BDB039216.sdf
Basic Properties
Compound ID
E3L039216
Internal ID
BDB039216
Molecular formula
C29H35N3O5
Molecular weight
505.615000
Exact mass
505.257671
XLogP
4.9494
TPSA
93.8900
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
VQEKRZHTLJCGTG-VABKMULXSA-N
SMILES
COC[C@H](Cc1ccccc1)n1c2ccc3c(c2nc1[C@H]1CC[C@H](C(=O)O)CC1)CN(C(=O)OC)CC3
Aliases
BDBM749246 (preferred) BDBM749246 (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:BDBM749246 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749246 Open - 10.7270/Q25D8XFB
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@H](Cc1ccccc1)n1c2ccc3c(c2nc1[C@H]1CC[C@H](C(=O)O)CC1)CN(C(=O)OC)CC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039216/BDB039216.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039216/BDB039216.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039216/BDB039216.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039216/BDB039216.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039216/BDB039216.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749246 IC50 550 nM Moderate DOI: 10.7270/Q25D8XFB 1