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US11292792, Cmpd # I-36

E3L025275
Internal ID: BDB025275
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB025275/BDB025275.sdf
Basic Properties
Compound ID
E3L025275
Internal ID
BDB025275
Molecular formula
C28H35N5O7
Molecular weight
553.616000
Exact mass
553.253648
XLogP
2.3413
TPSA
149.8800
HBA / HBD
8 / 3
Rotatable bonds
11
Heavy atoms / rings
40 / 4
Activity summary
IC50 < 10.00000000 nM
2 activity record(s) imported
InChIKey
DHOAPXVSNHYPNG-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)NCCOCCOCC(=O)NCc1ccc2c(c1)c1cccnc1n2C1CCC(=O)NC1=O
Aliases
BDBM547706 (preferred) US11292792, Cmpd # I-36 (source_name) BDBM547706 (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:BDBM547706 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM547706 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547706 Open - 10.7270/Q2GQ71ZT
PubChem CID147362577 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)NCCOCCOCC(=O)NCc1ccc2c(c1)c1cccnc1n2C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025275/BDB025275.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025275/BDB025275.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025275/BDB025275.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025275/BDB025275.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025275/BDB025275.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM547706 IC50 <10 nM Very high DOI: 10.7270/Q2GQ71ZT 2 source records