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BDBM546870

E3L024618
Internal ID: BDB024618
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024618/BDB024618.sdf
Basic Properties
Compound ID
E3L024618
Internal ID
BDB024618
Molecular formula
C29H35N3O6S
Molecular weight
553.681000
Exact mass
553.224657
XLogP
4.8830
TPSA
118.8000
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
LGEQOTMRVKCNCV-ROQCDXFCSA-N
SMILES
COC(=O)N1c2ccc3c(nc(C[C@H](C(=O)O)c4ccccc4)n3[C@H]3CC[C@H](S(C)(=O)=O)CC3)c2CC[C@@H]1C
Aliases
BDBM546870 (preferred) BDBM546870 (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:BDBM546870 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM546870 Open - 10.7270/Q2MG7SQM
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(C[C@H](C(=O)O)c4ccccc4)n3[C@H]3CC[C@H](S(C)(=O)=O)CC3)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024618/BDB024618.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024618/BDB024618.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024618/BDB024618.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024618/BDB024618.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024618/BDB024618.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM546870 IC50 5.5 nM Very high DOI: 10.7270/Q2MG7SQM 1