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BDBM511606

E3L021104
Internal ID: BDB021104
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB021104/BDB021104.sdf
Basic Properties
Compound ID
E3L021104
Internal ID
BDB021104
Molecular formula
C44H49N9O11
Molecular weight
879.928000
Exact mass
879.355153
XLogP
2.6226
TPSA
246.9200
HBA / HBD
15 / 4
Rotatable bonds
23
Heavy atoms / rings
64 / 7
Activity summary
IC50 unknown 12.00000000 nM
4 activity record(s) imported
InChIKey
SVAAFCIDSHIIPD-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1-c1ccc(-c2nc3cnccn3c2NCC(=O)NCCCOCCOCCOCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
Aliases
BDBM511606 (preferred) BDBM511606 (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:BDBM511606 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511606 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511606 Open - 10.7270/Q2G44TFM
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ccc(-c2nc3cnccn3c2NCC(=O)NCCCOCCOCCOCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021104/BDB021104.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021104/BDB021104.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021104/BDB021104.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021104/BDB021104.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021104/BDB021104.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511606 IC50 8830 nM Low DOI: 10.7270/Q2G44TFM 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511606 IC50 12 nM High DOI: 10.7270/Q2G44TFM 2 source records