< Back to small molecule database

US11292792, Cmpd # I-45

E3L025284
Internal ID: BDB025284
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB025284/BDB025284.sdf
Basic Properties
Compound ID
E3L025284
Internal ID
BDB025284
Molecular formula
C28H32N4O5
Molecular weight
504.587000
Exact mass
504.237270
XLogP
3.7923
TPSA
102.7600
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
HZJWFCZECUWBMO-UHFFFAOYSA-N
SMILES
CN(CCCOCC#Cc1ccc2c(c1)c1cccnc1n2C1CCC(=O)NC1=O)C(=O)OC(C)(C)C
Aliases
BDBM547715 (preferred) US11292792, Cmpd # I-45 (source_name) BDBM547715 (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:BDBM547715 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM547715 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547715 Open - 10.7270/Q2GQ71ZT
PubChem CID138728315 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCCOCC#Cc1ccc2c(c1)c1cccnc1n2C1CCC(=O)NC1=O)C(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025284/BDB025284.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025284/BDB025284.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025284/BDB025284.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025284/BDB025284.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025284/BDB025284.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM547715 IC50 20 nM High DOI: 10.7270/Q2GQ71ZT 2 source records