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US11292792, Cmpd # I-71

E3L025310
Internal ID: BDB025310
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB025310/BDB025310.sdf
Basic Properties
Compound ID
E3L025310
Internal ID
BDB025310
Molecular formula
C28H35N5O4
Molecular weight
505.619000
Exact mass
505.268905
XLogP
3.6988
TPSA
105.5600
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 < 10.00000000 nM
2 activity record(s) imported
InChIKey
PTWWJNVIOCJABF-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)NC1CCN(CCc2ccc3c(c2)c2cccnc2n3C2CCC(=O)NC2=O)CC1
Aliases
BDBM547741 (preferred) US11292792, Cmpd # I-71 (source_name) BDBM547741 (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:BDBM547741 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM547741 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547741 Open - 10.7270/Q2GQ71ZT
PubChem CID151518142 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)NC1CCN(CCc2ccc3c(c2)c2cccnc2n3C2CCC(=O)NC2=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025310/BDB025310.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025310/BDB025310.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025310/BDB025310.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025310/BDB025310.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025310/BDB025310.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM547741 IC50 <10 nM Very high DOI: 10.7270/Q2GQ71ZT 2 source records