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BDBM733944

E3L037006
Internal ID: BDB037006
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037006/BDB037006.sdf
Basic Properties
Compound ID
E3L037006
Internal ID
BDB037006
Molecular formula
C19H22N4O4
Molecular weight
370.409000
Exact mass
370.164105
XLogP
0.6418
TPSA
107.6100
HBA / HBD
6 / 3
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
YJSRHZSKKDGQQK-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3cccc(NC4CCCCNC4)c3C2=O)C(=O)N1
Aliases
BDBM733944 (preferred) 4-[(azepan-3-yl)amino]-2-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione (source_name) BDBM733944 (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:BDBM733944 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733944 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733944 Open - 10.7270/Q2FN1BRK
PubChem CID138466918 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3cccc(NC4CCCCNC4)c3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037006/BDB037006.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037006/BDB037006.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037006/BDB037006.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037006/BDB037006.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037006/BDB037006.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733944 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records