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BDBM733962

E3L037024
Internal ID: BDB037024
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037024/BDB037024.sdf
Basic Properties
Compound ID
E3L037024
Internal ID
BDB037024
Molecular formula
C27H33N7O6
Molecular weight
551.604000
Exact mass
551.249232
XLogP
1.9385
TPSA
155.8300
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
PJBOHYABEVEPDQ-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCC(Cn2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)CC1
Aliases
BDBM733962 (preferred) tert-butyl 4-{[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]methyl}piperidine-1-carboxylate (source_name) BDBM733962 (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:BDBM733962 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733962 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733962 Open - 10.7270/Q2FN1BRK
PubChem CID138467571 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCC(Cn2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037024/BDB037024.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037024/BDB037024.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037024/BDB037024.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037024/BDB037024.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037024/BDB037024.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733962 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records