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US11292792, Cmpd # I-8

E3L025263
Internal ID: BDB025263
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB025263/BDB025263.sdf
Basic Properties
Compound ID
E3L025263
Internal ID
BDB025263
Molecular formula
C18H16N4O3
Molecular weight
336.351000
Exact mass
336.122240
XLogP
2.1256
TPSA
93.0900
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 < 10.00000000 nM
2 activity record(s) imported
InChIKey
SPEGWVYLMHAFCS-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc2c(c1)c1cccnc1n2C1CCC(=O)NC1=O
Aliases
BDBM547694 (preferred) US11292792, Cmpd # I-8 (source_name) BDBM547694 (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:BDBM547694 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM547694 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547694 Open - 10.7270/Q2GQ71ZT
PubChem CID146874158 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc2c(c1)c1cccnc1n2C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025263/BDB025263.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025263/BDB025263.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025263/BDB025263.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025263/BDB025263.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025263/BDB025263.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM547694 IC50 <10 nM Very high DOI: 10.7270/Q2GQ71ZT 2 source records