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US11292792, Cmpd # I-40

E3L025279
Internal ID: BDB025279
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB025279/BDB025279.sdf
Basic Properties
Compound ID
E3L025279
Internal ID
BDB025279
Molecular formula
C20H24N4O4
Molecular weight
384.436000
Exact mass
384.179755
XLogP
2.3072
TPSA
93.5300
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
XKXMVIZLUBDOHD-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCc2c(c3cccnc3n2C2CCC(=O)NC2=O)C1
Aliases
BDBM547710 (preferred) US11292792, Cmpd # I-40 (source_name) BDBM547710 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM547710 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM547710 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547710 Open - 10.7270/Q2GQ71ZT
PubChem CID153310458 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCc2c(c3cccnc3n2C2CCC(=O)NC2=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025279/BDB025279.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025279/BDB025279.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025279/BDB025279.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025279/BDB025279.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025279/BDB025279.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM547710 IC50 20 nM High DOI: 10.7270/Q2GQ71ZT 2 source records