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US11802131, Example B

E3L031637
Internal ID: BDB031637
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031637/BDB031637.sdf
Basic Properties
Compound ID
E3L031637
Internal ID
BDB031637
Molecular formula
C40H43ClN8O5S
Molecular weight
783.355000
Exact mass
782.276565
XLogP
5.3082
TPSA
167.7500
HBA / HBD
9 / 3
Rotatable bonds
11
Heavy atoms / rings
55 / 7
Activity summary
Kd unknown 37.00000000 nM
2 activity record(s) imported
InChIKey
UXEKZSACSSTXNV-JBOQNHBVSA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCC(=O)N1CC[C@H](C(=O)N[C@@H]3CCC(=O)NC3=O)c3ccccc31)c1nnc(C)n1-2
Aliases
BDBM631150 (preferred) US11802131, Example B (source_name) BDBM631150 (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:BDBM631150 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM631150 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM631150 Open - 10.7270/Q20869GN
PubChem CID154591727 Open -
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)NCCCCCC(=O)N1CC[C@H](C(=O)N[C@@H]3CCC(=O)NC3=O)c3ccccc31)c1nnc(C)n1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031637/BDB031637.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031637/BDB031637.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031637/BDB031637.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031637/BDB031637.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031637/BDB031637.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM631150 Kd 37 nM High DOI: 10.7270/Q20869GN 2 source records