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BDBM50586176

E3L061713
Internal ID: BDB061713
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB061713/BDB061713.sdf
Basic Properties
Compound ID
E3L061713
Internal ID
BDB061713
Molecular formula
C40H40N12O7S
Molecular weight
832.904000
Exact mass
832.286363
XLogP
2.8626
TPSA
257.2700
HBA / HBD
13 / 5
Rotatable bonds
15
Heavy atoms / rings
60 / 8
Activity summary
IC50 unknown 1.60000000 nM
1 activity record(s) imported
InChIKey
XTSGMNYQSRAKGD-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)nc4[nH]ccc34)cn2)C1
Aliases
BDBM50586176 (preferred) BDBM50586176 (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:BDBM50586176 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586176 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)NCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)nc4[nH]ccc34)cn2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061713/BDB061713.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061713/BDB061713.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061713/BDB061713.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061713/BDB061713.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061713/BDB061713.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50586176 IC50 1.6 nM Very high DOI: 10.1021/acsmedchemlett.1c00650
PMID: 35300081 		1