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BDBM733995

E3L037053
Internal ID: BDB037053
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037053/BDB037053.sdf
Basic Properties
Compound ID
E3L037053
Internal ID
BDB037053
Molecular formula
C11H9ClN4O3
Molecular weight
280.671000
Exact mass
280.036318
XLogP
-0.1090
TPSA
92.2600
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
Kd unknown 30000.00000000 nM
2 activity record(s) imported
InChIKey
GANCJXVKLIMGPI-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3cnc(Cl)nc3C2=O)C(=O)N1
Aliases
BDBM733995 (preferred) 3-{2-chloro-7-oxo-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}piperidine-2,6-dione (source_name) BDBM733995 (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:BDBM733995 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733995 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733995 Open - 10.7270/Q2FN1BRK
PubChem CID138467592 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3cnc(Cl)nc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037053/BDB037053.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037053/BDB037053.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037053/BDB037053.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037053/BDB037053.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037053/BDB037053.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733995 Kd 30000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records