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BDBM50586184

E3L061721
Internal ID: BDB061721
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB061721/BDB061721.sdf
Basic Properties
Compound ID
E3L061721
Internal ID
BDB061721
Molecular formula
C40H44N12O5S
Molecular weight
804.938000
Exact mass
804.327834
XLogP
2.9115
TPSA
214.3400
HBA / HBD
12 / 4
Rotatable bonds
13
Heavy atoms / rings
58 / 8
Activity summary
IC50 unknown 0.45000000 nM
1 activity record(s) imported
InChIKey
FTPOFCHJCWFAIM-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCN5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)cc4)nc4[nH]ccc34)cn2)C1
Aliases
BDBM50586184 (preferred) BDBM50586184 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50586184 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586184 Open - 10.1021/acsmedchemlett.1c00650 PMID: 35300081
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCN5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)cc4)nc4[nH]ccc34)cn2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061721/BDB061721.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061721/BDB061721.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061721/BDB061721.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061721/BDB061721.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061721/BDB061721.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50586184 IC50 0.45 nM Very high DOI: 10.1021/acsmedchemlett.1c00650
PMID: 35300081 		1