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US11802131, Example 38

E3L031600
Internal ID: BDB031600
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031600/BDB031600.sdf
Basic Properties
Compound ID
E3L031600
Internal ID
BDB031600
Molecular formula
C16H19N3O3
Molecular weight
301.346000
Exact mass
301.142641
XLogP
0.5315
TPSA
78.5100
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
Kd unknown 5.00000000 nM
2 activity record(s) imported
InChIKey
AEMUWTBCVVLROJ-KIYNQFGBSA-N
SMILES
CN1CCC(C(=O)N[C@H]2CCC(=O)NC2=O)c2ccccc21
Aliases
BDBM631111 (preferred) US11802131, Example 38 (source_name) BDBM631111 (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:BDBM631111 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM631111 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM631111 Open - 10.7270/Q20869GN
PubChem CID137533644 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(C(=O)N[C@H]2CCC(=O)NC2=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031600/BDB031600.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031600/BDB031600.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031600/BDB031600.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031600/BDB031600.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031600/BDB031600.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM631111 Kd 5 nM Very high DOI: 10.7270/Q20869GN 2 source records