< Back to small molecule database

BDBM733761

E3L036829
Internal ID: BDB036829
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036829/BDB036829.sdf
Basic Properties
Compound ID
E3L036829
Internal ID
BDB036829
Molecular formula
C17H20N2O3
Molecular weight
300.358000
Exact mass
300.147392
XLogP
1.4426
TPSA
66.4800
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
Kd unknown 30000.00000000 nM
2 activity record(s) imported
InChIKey
GMHSCWDRHZRTQN-UHFFFAOYSA-N
SMILES
CN(C(=O)c1ccc2c(c1)CCCC2)C1CCC(=O)NC1=O
Aliases
BDBM733761 (preferred) N-(2,6-dioxopiperidin-3-yl)-N-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxamide (source_name) BDBM733761 (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:BDBM733761 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733761 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733761 Open - 10.7270/Q2FN1BRK
PubChem CID132135433 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)c1ccc2c(c1)CCCC2)C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036829/BDB036829.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036829/BDB036829.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036829/BDB036829.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036829/BDB036829.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036829/BDB036829.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733761 Kd 30000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records