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US11292791, Example 604

E3L025042
Internal ID: BDB025042
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB025042/BDB025042.sdf
Basic Properties
Compound ID
E3L025042
Internal ID
BDB025042
Molecular formula
C27H31N5O5
Molecular weight
505.575000
Exact mass
505.232519
XLogP
4.6178
TPSA
119.6700
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
VPYWJZXADHWXKN-RCCFBDPRSA-N
SMILES
COC(=O)N1c2ccc3c(nc(C4(Oc5cnccn5)CC4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
Aliases
BDBM547331 (preferred) US11292791, Example 604 (source_name) BDBM547331 (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:BDBM547331 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547331 Open - 10.7270/Q2MG7SQM
PubChem CID152174626 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(C4(Oc5cnccn5)CC4)n3[C@@H]3CCC[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/BDB025042/BDB025042.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025042/BDB025042.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025042/BDB025042.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025042/BDB025042.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025042/BDB025042.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM547331 IC50 55 nM High DOI: 10.7270/Q2MG7SQM 1