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US11292792, Cmpd # I-86

E3L025325
Internal ID: BDB025325
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB025325/BDB025325.sdf
Basic Properties
Compound ID
E3L025325
Internal ID
BDB025325
Molecular formula
C17H15N3O2
Molecular weight
293.326000
Exact mass
293.116427
XLogP
2.4756
TPSA
63.9900
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
IC50 < 10.00000000 nM
2 activity record(s) imported
InChIKey
MUDCRJGTMPSNME-UHFFFAOYSA-N
SMILES
Cc1ccc2c3ccccc3n(C3CCC(=O)NC3=O)c2n1
Aliases
BDBM547756 (preferred) US11292792, Cmpd # I-86 (source_name) BDBM547756 (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:BDBM547756 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM547756 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547756 Open - 10.7270/Q2GQ71ZT
PubChem CID151130610 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c3ccccc3n(C3CCC(=O)NC3=O)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025325/BDB025325.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025325/BDB025325.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025325/BDB025325.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025325/BDB025325.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025325/BDB025325.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM547756 IC50 <10 nM Very high DOI: 10.7270/Q2GQ71ZT 2 source records