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BDBM50622578

E3L063631
Internal ID: BDB063631
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB063631/BDB063631.sdf
Basic Properties
Compound ID
E3L063631
Internal ID
BDB063631
Molecular formula
C51H53N9O7
Molecular weight
904.041000
Exact mass
903.406795
XLogP
5.5864
TPSA
180.2400
HBA / HBD
11 / 1
Rotatable bonds
7
Heavy atoms / rings
67 / 11
Activity summary
EC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
ITSNPCRTAAEVPC-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)N6CCC(C7CCN(c8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)CC6)nc5)ncc34)nn2C2CCOCC2)C1
Aliases
BDBM50622578 (preferred) BDBM50622578 (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:BDBM50622578 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622578 Open - 10.1021/acs.jmedchem.3c00492 PMID: 37276143
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)N6CCC(C7CCN(c8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)CC6)nc5)ncc34)nn2C2CCOCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063631/BDB063631.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063631/BDB063631.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063631/BDB063631.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063631/BDB063631.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063631/BDB063631.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50622578 EC50 40 nM High DOI: 10.1021/acs.jmedchem.3c00492
PMID: 37276143 		1