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US11802131, Example 61

E3L031622
Internal ID: BDB031622
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031622/BDB031622.sdf
Basic Properties
Compound ID
E3L031622
Internal ID
BDB031622
Molecular formula
C12H13N3O3
Molecular weight
247.254000
Exact mass
247.095691
XLogP
-0.4545
TPSA
88.1600
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
Kd unknown 967.00000000 nM
2 activity record(s) imported
InChIKey
JGMCYGUIFQEYNM-VIFPVBQESA-N
SMILES
O=C1CC[C@H](NC(=O)Cc2cccnc2)C(=O)N1
Aliases
BDBM631134 (preferred) US11802131, Example 61 (source_name) BDBM631134 (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:BDBM631134 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM631134 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM631134 Open - 10.7270/Q20869GN
PubChem CID137533626 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC[C@H](NC(=O)Cc2cccnc2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031622/BDB031622.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031622/BDB031622.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031622/BDB031622.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031622/BDB031622.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031622/BDB031622.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM631134 Kd 967 nM Moderate DOI: 10.7270/Q20869GN 2 source records