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BDBM50636338

E3L064564
Internal ID: BDB064564
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB064564/BDB064564.sdf
Basic Properties
Compound ID
E3L064564
Internal ID
BDB064564
Molecular formula
C34H39F2N5O4
Molecular weight
619.713000
Exact mass
619.297011
XLogP
6.8231
TPSA
93.7000
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 134.00000000 nM
1 activity record(s) imported
InChIKey
JSUQRTJFTIZQBO-LJAQVGFWSA-N
SMILES
Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(CC(=O)OC(C)(C)C)CC1
Aliases
BDBM50636338 (preferred) tert-butyl 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]acetate (source_name) BDBM50636338 (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:BDBM50636338 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50636338 Open - 10.7270/Q2GT5SRH PMID: 38649304
PubChem CID177374588 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(CC(=O)OC(C)(C)C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064564/BDB064564.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064564/BDB064564.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064564/BDB064564.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064564/BDB064564.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064564/BDB064564.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50636338 IC50 134 nM Moderate DOI: 10.7270/Q2GT5SRH
PMID: 38649304 		1