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BDBM50404382

E3L055211
Internal ID: BDB055211
Activity data available Local docking-ready structure
Dock with P78317
Structure
/e3_file/ligand_db/generated/BDB055211/BDB055211.sdf
Basic Properties
Compound ID
E3L055211
Internal ID
BDB055211
Molecular formula
C44H42Cl2N6O4S
Molecular weight
821.831000
Exact mass
820.236530
XLogP
9.7294
TPSA
110.9400
HBA / HBD
8 / 1
Rotatable bonds
15
Heavy atoms / rings
57 / 7
Activity summary
IC50 unknown 540.00000000 nM
3 activity record(s) imported
InChIKey
WSSWVTZWODGGCO-LHEWISCISA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCOc1ccc(Oc3ccc(N(Cc4ccccc4)C(=O)CCl)cc3)cc1)c1nnc(C)n1-2
Aliases
BDBM50404382 (preferred) BDBM50404382 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P78317 RNF4;SNURF;RES4-26
E3 ubiquitin-protein ligase RNF4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50404382 medium
; target=E3 ubiquitin-protein ligase RNF4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50404382 Open - 10.7270/Q2833X64; 10.1021/acs.jmedchem.2c01882; 10.1016/j.ejmech.2023.115444 PMID: 35763424; 36821822; 37178483
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)NCCCCOc1ccc(Oc3ccc(N(Cc4ccccc4)C(=O)CCl)cc3)cc1)c1nnc(C)n1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055211/BDB055211.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055211/BDB055211.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055211/BDB055211.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055211/BDB055211.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055211/BDB055211.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase RNF4
P78317
E3 ligase component 		BindingDB:BDBM50404382 IC50 540 nM Moderate DOI: 10.1021/acs.jmedchem.2c01882
PMID: 36821822 		1
E3 ubiquitin-protein ligase RNF4
P78317
E3 ligase component 		BindingDB:BDBM50404382 IC50 540 nM Moderate DOI: 10.7270/Q2833X64
PMID: 35763424 		1
E3 ubiquitin-protein ligase RNF4
P78317
E3 ligase component 		BindingDB:BDBM50404382 IC50 540 nM Moderate DOI: 10.1016/j.ejmech.2023.115444
PMID: 37178483 		1