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BDBM733958

E3L037020
Internal ID: BDB037020
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037020/BDB037020.sdf
Basic Properties
Compound ID
E3L037020
Internal ID
BDB037020
Molecular formula
C21H17N7O4
Molecular weight
431.412000
Exact mass
431.134202
XLogP
0.6756
TPSA
139.1800
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
KAGHGLLFFKOCCG-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3cccc(NCc4cn(-c5cccnc5)nn4)c3C2=O)C(=O)N1
Aliases
BDBM733958 (preferred) 2-(2,6-dioxopiperidin-3-yl)-4-({[1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl]methyl}amino)-2,3-dihydro-1H-isoindole-1,3-dione (source_name) BDBM733958 (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:BDBM733958 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733958 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733958 Open - 10.7270/Q2FN1BRK
PubChem CID132118150 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3cccc(NCc4cn(-c5cccnc5)nn4)c3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037020/BDB037020.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037020/BDB037020.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037020/BDB037020.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037020/BDB037020.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037020/BDB037020.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733958 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records