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US11292792, Cmpd # I-37

E3L025276
Internal ID: BDB025276
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB025276/BDB025276.sdf
Basic Properties
Compound ID
E3L025276
Internal ID
BDB025276
Molecular formula
C27H34N6O6
Molecular weight
538.605000
Exact mass
538.253983
XLogP
2.5077
TPSA
152.6800
HBA / HBD
7 / 4
Rotatable bonds
9
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
UREMLFMHGHALLS-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)NCCOCCNC(=O)NCc1ccc2c(c1)c1cccnc1n2C1CCC(=O)NC1=O
Aliases
BDBM547707 (preferred) US11292792, Cmpd # I-37 (source_name) BDBM547707 (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:BDBM547707 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM547707 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547707 Open - 10.7270/Q2GQ71ZT
PubChem CID152053410 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)NCCOCCNC(=O)NCc1ccc2c(c1)c1cccnc1n2C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025276/BDB025276.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025276/BDB025276.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025276/BDB025276.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025276/BDB025276.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025276/BDB025276.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM547707 IC50 20 nM High DOI: 10.7270/Q2GQ71ZT 2 source records