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BDBM674396

E3L033679
Internal ID: BDB033679
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB033679/BDB033679.sdf
Basic Properties
Compound ID
E3L033679
Internal ID
BDB033679
Molecular formula
C28H32FN3O6
Molecular weight
525.577000
Exact mass
525.227514
XLogP
4.9891
TPSA
114.1200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
IC50 < 20.00000000 nM
2 activity record(s) imported
InChIKey
NOUKMOKAEKAWKS-YEBRDFKSSA-N
SMILES
COC(=O)N1c2ccc3c(nc([C@@H](O)c4cc(F)ccc4OC)n3C3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
Aliases
BDBM674396 (preferred) BDBM674396 (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:BDBM674396 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM674396 Open - 10.7270/Q2S75MN1; 10.7270/Q2T43ZWT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc([C@@H](O)c4cc(F)ccc4OC)n3C3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033679/BDB033679.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033679/BDB033679.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033679/BDB033679.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033679/BDB033679.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033679/BDB033679.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM674396 IC50 <20 nM High DOI: 10.7270/Q2S75MN1 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM674396 IC50 <20 nM High DOI: 10.7270/Q2T43ZWT 1