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BDBM735412

E3L037083
Internal ID: BDB037083
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037083/BDB037083.sdf
Basic Properties
Compound ID
E3L037083
Internal ID
BDB037083
Molecular formula
C18H19N3O4
Molecular weight
341.367000
Exact mass
341.137556
XLogP
1.0981
TPSA
87.7400
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
25 / 5
Activity summary
IC50 unknown 7900.00000000 nM
1 activity record(s) imported
InChIKey
IXRWILJMJOVFTG-UHFFFAOYSA-N
SMILES
O=C1NCC(N2Cc3ccc4c(c3C2=O)OC2(CCC2)CC4)C(=O)N1
Aliases
BDBM735412 (preferred) 5-(9-oxospiro[4,7-dihydro-3H-pyrano[2,3-e]isoindole-2,1'-cyclobutane]-8-yl)-1,3-diazinane-2,4-dione (source_name) BDBM735412 (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:BDBM735412 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM735412 Open - 10.7270/Q2N58RXG
PubChem CID176509785 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCC(N2Cc3ccc4c(c3C2=O)OC2(CCC2)CC4)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037083/BDB037083.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037083/BDB037083.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037083/BDB037083.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037083/BDB037083.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037083/BDB037083.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM735412 IC50 7900 nM Low DOI: 10.7270/Q2N58RXG 1