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BDBM50260846

E3L050200
Internal ID: BDB050200
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050200/BDB050200.sdf
Basic Properties
Compound ID
E3L050200
Internal ID
BDB050200
Molecular formula
C28H25Br2FN2O3S
Molecular weight
648.392000
Exact mass
645.993666
XLogP
6.9363
TPSA
67.4300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
Kd unknown 3400.00000000 nM
1 activity record(s) imported
InChIKey
XGOUQOKHGQLMRH-VVAOOJQESA-N
SMILES
COC(=O)C[C@@H]1CS[C@]2(C(=O)Nc3cccc(Br)c32)[C@H](c2ccc(Br)cc2)[C@H]1CNc1cccc(F)c1
Aliases
BDBM50260846 (preferred) methyl 2-[(3R,3'S,4'S,5'S)-4-bromo-5'-(4-bromophenyl)-4'-[(3-fluoroanilino)methyl]-2-oxospiro[1H-indole-3,6'-thiane]-3'-yl]acetate (source_name) BDBM50260846 (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:BDBM50260846 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50260846 Open - 10.1016/j.bmc.2017.07.049 PMID: 28797774
PubChem CID137651631 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C[C@@H]1CS[C@]2(C(=O)Nc3cccc(Br)c32)[C@H](c2ccc(Br)cc2)[C@H]1CNc1cccc(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050200/BDB050200.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050200/BDB050200.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050200/BDB050200.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050200/BDB050200.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050200/BDB050200.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50260846 Kd 3400 nM Low DOI: 10.1016/j.bmc.2017.07.049
PMID: 28797774 		1