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BDBM50588582

E3L061893
Internal ID: BDB061893
Activity data available Local docking-ready structure
Dock with Q8IYW5
Structure
/e3_file/ligand_db/generated/BDB061893/BDB061893.sdf
Basic Properties
Compound ID
E3L061893
Internal ID
BDB061893
Molecular formula
C35H46N10O5S
Molecular weight
718.885000
Exact mass
718.337336
XLogP
4.2998
TPSA
192.4600
HBA / HBD
12 / 5
Rotatable bonds
18
Heavy atoms / rings
51 / 6
Activity summary
Kd unknown 6820.00000000 nM
1 activity record(s) imported
InChIKey
WUSWWESEOMUGJH-CRFLUJQRSA-N
SMILES
COc1cc(-n2cc(-c3ccc4nc(N)nc(NCCCCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)c4c3)nn2)cc(OC)c1OC
Aliases
BDBM50588582 (preferred) BDBM50588582 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q8IYW5 RNF168
E3 ubiquitin-protein ligase RNF168		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50588582 medium
; target=E3 ubiquitin-protein ligase RNF168
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50588582 Open - 10.7270/Q2ZW1QW0 PMID: 36331508
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-n2cc(-c3ccc4nc(N)nc(NCCCCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)c4c3)nn2)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061893/BDB061893.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061893/BDB061893.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061893/BDB061893.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061893/BDB061893.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061893/BDB061893.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase RNF168
Q8IYW5
E3 ligase component 		BindingDB:BDBM50588582 Kd 6820 nM Low DOI: 10.7270/Q2ZW1QW0
PMID: 36331508 		1