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BDBM575286

E3L027961
Internal ID: BDB027961
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB027961/BDB027961.sdf
Basic Properties
Compound ID
E3L027961
Internal ID
BDB027961
Molecular formula
C14H17N3O2
Molecular weight
259.309000
Exact mass
259.132077
XLogP
0.5494
TPSA
70.2300
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
Kd unknown 30000.00000000 nM
4 activity record(s) imported
InChIKey
QSEAKILLKTZUHX-UHFFFAOYSA-N
SMILES
O=C1CCC(Nc2ccc3c(c2)CCNC3)C(=O)N1
Aliases
BDBM575286 (preferred) 3-(1,2,3,4-Tetrahydroisoquinolin-6-ylamino)piperidine-2,6-dione (source_name) BDBM575286 (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:BDBM575286 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575286 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575286 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6
PubChem CID142506301 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(Nc2ccc3c(c2)CCNC3)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027961/BDB027961.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027961/BDB027961.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027961/BDB027961.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027961/BDB027961.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027961/BDB027961.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575286 Kd 30000 nM Low DOI: 10.7270/Q20869F6 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575286 Kd 30000 nM Low DOI: 10.7270/Q2H1357Z 2 source records