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BDBM50579900

E3L061321
Internal ID: BDB061321
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB061321/BDB061321.sdf
Basic Properties
Compound ID
E3L061321
Internal ID
BDB061321
Molecular formula
C41H47F6N3O7S
Molecular weight
839.896000
Exact mass
839.303891
XLogP
8.7158
TPSA
129.5000
HBA / HBD
8 / 2
Rotatable bonds
13
Heavy atoms / rings
58 / 6
Activity summary
Kd unknown 3.80000000 nM
1 activity record(s) imported
InChIKey
VWJVVXHTTNSLMY-QJJDVSLISA-N
SMILES
CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2O[C@H](C)CCC2(C(=O)O)CCC2)CC1
Aliases
BDBM50579900 (preferred) BDBM50579900 (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:BDBM50579900 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50579900 Open - 10.1021/acs.jmedchem.1c01524 PMID: 34714078
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2O[C@H](C)CCC2(C(=O)O)CCC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061321/BDB061321.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061321/BDB061321.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061321/BDB061321.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061321/BDB061321.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061321/BDB061321.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50579900 Kd 3.8 nM Very high DOI: 10.1021/acs.jmedchem.1c01524
PMID: 34714078 		1