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BDBM50636344

E3L064570
Internal ID: BDB064570
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB064570/BDB064570.sdf
Basic Properties
Compound ID
E3L064570
Internal ID
BDB064570
Molecular formula
C55H51F2N11O7
Molecular weight
1016.079000
Exact mass
1015.394099
XLogP
7.9326
TPSA
209.0700
HBA / HBD
13 / 2
Rotatable bonds
12
Heavy atoms / rings
75 / 11
Activity summary
IC50 unknown 166.00000000 nM
1 activity record(s) imported
InChIKey
BZCHMQLAUVHTNM-RQVKAFHBSA-N
SMILES
Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(CC(=O)Nc2cnc(-c3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)cc3)nc2)CC1
Aliases
BDBM50636344 (preferred) BDBM50636344 (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:BDBM50636344 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50636344 Open - 10.7270/Q2GT5SRH PMID: 38649304
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)Nc2cnc(-c3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)cc3)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064570/BDB064570.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064570/BDB064570.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064570/BDB064570.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064570/BDB064570.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064570/BDB064570.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50636344 IC50 166 nM Moderate DOI: 10.7270/Q2GT5SRH
PMID: 38649304 		1