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US10849982, Compd # 52

E3L020227
Internal ID: BDB020227
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB020227/BDB020227.sdf
Basic Properties
Compound ID
E3L020227
Internal ID
BDB020227
Molecular formula
C23H31N5O4
Molecular weight
441.532000
Exact mass
441.237604
XLogP
2.9049
TPSA
105.5600
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
32 / 4
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
KQMOIYUUTCPSCK-UHFFFAOYSA-N
SMILES
Cn1nc(C2CCC(=O)NC2=O)c2ccc(NC3CCN(C(=O)OC(C)(C)C)CC3)cc21
Aliases
BDBM475140 (preferred) US10849982, Compd # 52 (source_name) BDBM475140 (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:BDBM475140 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM475140 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM475140 Open - 10.7270/Q2P84FZ1
PubChem CID138461034 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(C2CCC(=O)NC2=O)c2ccc(NC3CCN(C(=O)OC(C)(C)C)CC3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020227/BDB020227.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020227/BDB020227.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020227/BDB020227.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020227/BDB020227.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020227/BDB020227.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM475140 Kd <10000 nM Uncertain DOI: 10.7270/Q2P84FZ1 2 source records