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Thalidomide-NH-(CH2)3-NH-Boc

E3L036980
Internal ID: BDB036980
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036980/BDB036980.sdf
Basic Properties
Compound ID
E3L036980
Internal ID
BDB036980
Molecular formula
C21H26N4O6
Molecular weight
430.461000
Exact mass
430.185235
XLogP
1.4145
TPSA
133.9100
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
31 / 3
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
KJDJOCQCMNPOBZ-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)NCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM733918 (preferred) Thalidomide-NH-(CH2)3-NH-Boc (source_name) BDBM733918 (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:BDBM733918 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733918 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733918 Open - 10.7270/Q2FN1BRK
PubChem CID138467204 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)NCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036980/BDB036980.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036980/BDB036980.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036980/BDB036980.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036980/BDB036980.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036980/BDB036980.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733918 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records