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BDBM511603

E3L021101
Internal ID: BDB021101
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB021101/BDB021101.sdf
Basic Properties
Compound ID
E3L021101
Internal ID
BDB021101
Molecular formula
C40H39N9O9
Molecular weight
789.806000
Exact mass
789.287074
XLogP
2.6931
TPSA
221.5700
HBA / HBD
13 / 4
Rotatable bonds
13
Heavy atoms / rings
58 / 7
Activity summary
IC50 unknown 25.00000000 nM
4 activity record(s) imported
InChIKey
VEVMVFJHHBEQSP-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
Aliases
BDBM511603 (preferred) BDBM511603 (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:BDBM511603 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511603 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511603 Open - 10.7270/Q2G44TFM
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021101/BDB021101.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021101/BDB021101.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021101/BDB021101.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021101/BDB021101.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021101/BDB021101.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511603 IC50 25 nM High DOI: 10.7270/Q2G44TFM 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511603 IC50 958 nM Moderate DOI: 10.7270/Q2G44TFM 2 source records