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US11292792, Cmpd # I-55

E3L025294
Internal ID: BDB025294
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB025294/BDB025294.sdf
Basic Properties
Compound ID
E3L025294
Internal ID
BDB025294
Molecular formula
C22H22N4O2
Molecular weight
374.444000
Exact mass
374.174276
XLogP
2.5723
TPSA
67.2300
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 65.00000000 nM
2 activity record(s) imported
InChIKey
VUZNRWSEUCWVAP-UHFFFAOYSA-N
SMILES
O=C1CCC(n2c3c(c4cccnc42)CN(Cc2ccccc2)CC3)C(=O)N1
Aliases
BDBM547725 (preferred) US11292792, Cmpd # I-55 (source_name) BDBM547725 (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:BDBM547725 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM547725 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547725 Open - 10.7270/Q2GQ71ZT
PubChem CID153121738 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(n2c3c(c4cccnc42)CN(Cc2ccccc2)CC3)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025294/BDB025294.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025294/BDB025294.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025294/BDB025294.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025294/BDB025294.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025294/BDB025294.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM547725 IC50 65 nM High DOI: 10.7270/Q2GQ71ZT 2 source records