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US11292791, Example 563

E3L025008
Internal ID: BDB025008
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB025008/BDB025008.sdf
Basic Properties
Compound ID
E3L025008
Internal ID
BDB025008
Molecular formula
C28H31F2N3O5
Molecular weight
527.568000
Exact mass
527.223178
XLogP
5.2598
TPSA
93.8900
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 5.50000000 nM
4 activity record(s) imported
InChIKey
WOPMESCINPVWAU-OCDPCBSRSA-N
SMILES
COC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4ccc(C)cc4)n3C3COCC(F)(F)C3)c2CC[C@@H]1C
Aliases
BDBM547290 (preferred) US11292791, Example 563 (source_name) BDBM547290 (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:BDBM547290 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547290 Open - 10.7270/Q2MG7SQM
PubChem CID154593652 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4ccc(C)cc4)n3C3COCC(F)(F)C3)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025008/BDB025008.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025008/BDB025008.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025008/BDB025008.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025008/BDB025008.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025008/BDB025008.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM547290 IC50 550 nM Moderate DOI: 10.7270/Q2MG7SQM 2 source records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM547290 IC50 5.5 nM Very high DOI: 10.7270/Q2MG7SQM 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM547290 IC50 55 nM High DOI: 10.7270/Q2MG7SQM 1