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US11292792, Cmpd # I-91

E3L025330
Internal ID: BDB025330
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB025330/BDB025330.sdf
Basic Properties
Compound ID
E3L025330
Internal ID
BDB025330
Molecular formula
C17H16N4O2
Molecular weight
308.341000
Exact mass
308.127326
XLogP
1.6259
TPSA
90.0100
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 65.00000000 nM
2 activity record(s) imported
InChIKey
XWFRRVWBOAGFII-UHFFFAOYSA-N
SMILES
NCc1ccc2c3ccccc3n(C3CCC(=O)NC3=O)c2n1
Aliases
BDBM547761 (preferred) US11292792, Cmpd # I-91 (source_name) BDBM547761 (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:BDBM547761 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM547761 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547761 Open - 10.7270/Q2GQ71ZT
PubChem CID149298267 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCc1ccc2c3ccccc3n(C3CCC(=O)NC3=O)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025330/BDB025330.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025330/BDB025330.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025330/BDB025330.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025330/BDB025330.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025330/BDB025330.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM547761 IC50 65 nM High DOI: 10.7270/Q2GQ71ZT 2 source records