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BDBM733954

E3L037016
Internal ID: BDB037016
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037016/BDB037016.sdf
Basic Properties
Compound ID
E3L037016
Internal ID
BDB037016
Molecular formula
C20H21N7O5
Molecular weight
439.432000
Exact mass
439.160417
XLogP
-0.5725
TPSA
155.3900
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
SJTKLVMBAIOSTR-UHFFFAOYSA-N
SMILES
CNC(=O)CCn1cc(CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
Aliases
BDBM733954 (preferred) 3-[4-({[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]amino}methyl)-1H-1,2,3-triazol-1-yl]-N-methylpropanamide (source_name) BDBM733954 (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:BDBM733954 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733954 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733954 Open - 10.7270/Q2FN1BRK
PubChem CID132118461 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)CCn1cc(CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037016/BDB037016.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037016/BDB037016.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037016/BDB037016.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037016/BDB037016.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037016/BDB037016.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733954 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records