< Back to small molecule database

BDBM511619

E3L021117
Internal ID: BDB021117
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB021117/BDB021117.sdf
Basic Properties
Compound ID
E3L021117
Internal ID
BDB021117
Molecular formula
C36H34ClN7O7S
Molecular weight
744.230000
Exact mass
743.192895
XLogP
3.8027
TPSA
174.1800
HBA / HBD
11 / 2
Rotatable bonds
11
Heavy atoms / rings
52 / 7
Activity summary
IC50 unknown 41.00000000 nM
2 activity record(s) imported
InChIKey
QDFNBECATTWIIB-SKCDSABHSA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
Aliases
BDBM511619 (preferred) BDBM511619 (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:BDBM511619 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511619 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511619 Open - 10.7270/Q2G44TFM
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021117/BDB021117.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021117/BDB021117.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021117/BDB021117.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021117/BDB021117.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021117/BDB021117.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511619 IC50 41 nM High DOI: 10.7270/Q2G44TFM 2 source records