< Back to small molecule database

US11292792, Cmpd # I-33

E3L025272
Internal ID: BDB025272
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB025272/BDB025272.sdf
Basic Properties
Compound ID
E3L025272
Internal ID
BDB025272
Molecular formula
C26H28N4O5
Molecular weight
476.533000
Exact mass
476.205970
XLogP
3.0600
TPSA
111.5500
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 4
Activity summary
IC50 < 10.00000000 nM
2 activity record(s) imported
InChIKey
NLQORXAFPPXHMF-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)NCCOCC#Cc1ccc2c(c1)c1cccnc1n2C1CCC(=O)NC1=O
Aliases
BDBM547703 (preferred) US11292792, Cmpd # I-33 (source_name) BDBM547703 (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:BDBM547703 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM547703 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547703 Open - 10.7270/Q2GQ71ZT
PubChem CID153310493 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)NCCOCC#Cc1ccc2c(c1)c1cccnc1n2C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025272/BDB025272.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025272/BDB025272.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025272/BDB025272.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025272/BDB025272.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025272/BDB025272.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM547703 IC50 <10 nM Very high DOI: 10.7270/Q2GQ71ZT 2 source records