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BDBM97106

E3L004328
Internal ID: BDB004328
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004328/BDB004328.sdf
Basic Properties
Compound ID
E3L004328
Internal ID
BDB004328
Molecular formula
C47H50N4O7
Molecular weight
782.938000
Exact mass
782.367950
XLogP
6.1125
TPSA
120.8800
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
58 / 10
Activity summary
IC50 < 50.00000000 nM
2 activity record(s) imported
InChIKey
HWCRAIQSYXFHSR-AXGFXAMOSA-N
SMILES
COc1cc(N2CCC(CN3CCC4(CC3)COc3c4ccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1[C@H]1c2ccc(O)cc2OC[C@H]1c1ccccc1
Aliases
BDBM97106 (preferred) BDBM97106 (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:BDBM97106 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM97106 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM97106 Open - 10.7270/Q22F7T7F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N2CCC(CN3CCC4(CC3)COc3c4ccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1[C@H]1c2ccc(O)cc2OC[C@H]1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004328/BDB004328.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004328/BDB004328.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004328/BDB004328.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004328/BDB004328.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004328/BDB004328.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM97106 IC50 <50 nM High DOI: 10.7270/Q22F7T7F 2 source records