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BDBM50634790

E3L064517
Internal ID: BDB064517
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB064517/BDB064517.sdf
Basic Properties
Compound ID
E3L064517
Internal ID
BDB064517
Molecular formula
C70H104N8O14S
Molecular weight
1313.711000
Exact mass
1312.739271
XLogP
7.0360
TPSA
300.0300
HBA / HBD
18 / 6
Rotatable bonds
32
Heavy atoms / rings
93 / 8
Activity summary
Kd unknown 38200.00000000 nM
1 activity record(s) imported
InChIKey
VTQCFJNKTMUJMK-FVLPPEDYSA-N
SMILES
Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCc2cn(CCOCCOCCOCCOCCNC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]3C[C@H](O)[C@@]4(C)C5=C(C(=O)C[C@]34C)[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@@H]5O)nn2)C(C)(C)C)cc1
Aliases
BDBM50634790 (preferred) BDBM50634790 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50634790 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50634790 Open - 10.7270/Q2J67NHW PMID: 38581732
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCc2cn(CCOCCOCCOCCOCCNC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]3C[C@H](O)[C@@]4(C)C5=C(C(=O)C[C@]34C)[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@@H]5O)nn2)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064517/BDB064517.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064517/BDB064517.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064517/BDB064517.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064517/BDB064517.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064517/BDB064517.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50634790 Kd 38200 nM Low DOI: 10.7270/Q2J67NHW
PMID: 38581732 		1