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BDBM749209

E3L039179
Internal ID: BDB039179
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039179/BDB039179.sdf
Basic Properties
Compound ID
E3L039179
Internal ID
BDB039179
Molecular formula
C27H37N3O5
Molecular weight
483.609000
Exact mass
483.273321
XLogP
4.7244
TPSA
93.8900
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
XKBFZROINADOPG-CWJKEVGVSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc([C@@H]4CCC[C@@H](C(=O)O)C4)n3C[C@H]3CC[C@H](OC)CC3)c2C1
Aliases
BDBM749209 (preferred) BDBM749209 (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:BDBM749209 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749209 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]4CCC[C@@H](C(=O)O)C4)n3C[C@H]3CC[C@H](OC)CC3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039179/BDB039179.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039179/BDB039179.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039179/BDB039179.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039179/BDB039179.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039179/BDB039179.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749209 IC50 55 nM High DOI: 10.7270/Q25D8XFB 1