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US11292792, Cmpd # I-64

E3L025303
Internal ID: BDB025303
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB025303/BDB025303.sdf
Basic Properties
Compound ID
E3L025303
Internal ID
BDB025303
Molecular formula
C27H33N5O4
Molecular weight
491.592000
Exact mass
491.253255
XLogP
3.2624
TPSA
96.7700
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
IC50 < 10.00000000 nM
2 activity record(s) imported
InChIKey
XGGDTMGJPBGVOW-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(CCc2ccc3c(c2)c2cccnc2n3C2CCC(=O)NC2=O)CC1
Aliases
BDBM547734 (preferred) US11292792, Cmpd # I-64 (source_name) BDBM547734 (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:BDBM547734 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM547734 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547734 Open - 10.7270/Q2GQ71ZT
PubChem CID152385285 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCN(CCc2ccc3c(c2)c2cccnc2n3C2CCC(=O)NC2=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025303/BDB025303.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025303/BDB025303.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025303/BDB025303.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025303/BDB025303.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025303/BDB025303.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM547734 IC50 <10 nM Very high DOI: 10.7270/Q2GQ71ZT 2 source records