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US11802131, Example 3

E3L031567
Internal ID: BDB031567
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031567/BDB031567.sdf
Basic Properties
Compound ID
E3L031567
Internal ID
BDB031567
Molecular formula
C17H21N3O3
Molecular weight
315.373000
Exact mass
315.158292
XLogP
0.8747
TPSA
78.5100
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
Kd unknown 57.00000000 nM
2 activity record(s) imported
InChIKey
KCGQXCCRXRXEFN-UHFFFAOYSA-N
SMILES
CCCN1Cc2ccccc2C1C(=O)NC1CCC(=O)NC1=O
Aliases
BDBM631076 (preferred) US11802131, Example 3 (source_name) BDBM631076 (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:BDBM631076 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM631076 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM631076 Open - 10.7270/Q20869GN
PubChem CID137525741 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1Cc2ccccc2C1C(=O)NC1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031567/BDB031567.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031567/BDB031567.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031567/BDB031567.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031567/BDB031567.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031567/BDB031567.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM631076 Kd 57 nM High DOI: 10.7270/Q20869GN 2 source records