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US11292792, Cmpd # I-66

E3L025305
Internal ID: BDB025305
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB025305/BDB025305.sdf
Basic Properties
Compound ID
E3L025305
Internal ID
BDB025305
Molecular formula
C14H11N3O2S
Molecular weight
285.328000
Exact mass
285.057198
XLogP
2.2287
TPSA
63.9900
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
JAVBYTGNLWEQHR-UHFFFAOYSA-N
SMILES
O=C1CCC(n2c3ccccc3c3scnc32)C(=O)N1
Aliases
BDBM547736 (preferred) US11292792, Cmpd # I-66 (source_name) BDBM547736 (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:BDBM547736 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM547736 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547736 Open - 10.7270/Q2GQ71ZT
PubChem CID153310436 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(n2c3ccccc3c3scnc32)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025305/BDB025305.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025305/BDB025305.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025305/BDB025305.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025305/BDB025305.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025305/BDB025305.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM547736 IC50 20 nM High DOI: 10.7270/Q2GQ71ZT 2 source records