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BDBM50618283

E3L063457
Internal ID: BDB063457
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB063457/BDB063457.sdf
Basic Properties
Compound ID
E3L063457
Internal ID
BDB063457
Molecular formula
C23H25N3O3S2
Molecular weight
455.605000
Exact mass
455.133734
XLogP
2.9572
TPSA
87.3000
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 17000.00000000 nM
1 activity record(s) imported
InChIKey
IOQGILKBNUQVAH-OAHLLOKOSA-N
SMILES
C[C@@H]1CC(=O)Cc2cccc(C(=O)NCCNC(=O)CSC(=S)c3ccccc3)c2N1
Aliases
BDBM50618283 (preferred) [2-[2-[[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepine-9-carbonyl]amino]ethylamino]-2-oxoethyl] benzenecarbodithioate (source_name) BDBM50618283 (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:BDBM50618283 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50618283 Open - 10.1016/j.ejmech.2022.115079 PMID: 36669370
PubChem CID172442506 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Cc2cccc(C(=O)NCCNC(=O)CSC(=S)c3ccccc3)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063457/BDB063457.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063457/BDB063457.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063457/BDB063457.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063457/BDB063457.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063457/BDB063457.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50618283 IC50 17000 nM Low DOI: 10.1016/j.ejmech.2022.115079
PMID: 36669370 		1