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BDBM631133

E3L031621
Internal ID: BDB031621
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031621/BDB031621.sdf
Basic Properties
Compound ID
E3L031621
Internal ID
BDB031621
Molecular formula
C15H17N3O3
Molecular weight
287.319000
Exact mass
287.126991
XLogP
0.9061
TPSA
69.7200
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
21 / 3
Activity summary
Kd unknown 30.00000000 nM
2 activity record(s) imported
InChIKey
QNKWDLBTSYDRHK-GFCCVEGCSA-N
SMILES
CN(C(=O)N1CCc2ccccc21)[C@@H]1CCC(=O)NC1=O
Aliases
BDBM631133 (preferred) (R)-N-(2,6-Dioxopiperidin-3-yl)-N-methylindoline-1-carboxamide (source_name) BDBM631133 (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:BDBM631133 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM631133 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM631133 Open - 10.7270/Q20869GN
PubChem CID151615611 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)N1CCc2ccccc21)[C@@H]1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031621/BDB031621.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031621/BDB031621.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031621/BDB031621.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031621/BDB031621.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031621/BDB031621.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM631133 Kd 30 nM High DOI: 10.7270/Q20869GN 2 source records