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BDBM50446199

E3L056558
Internal ID: BDB056558
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056558/BDB056558.sdf
Basic Properties
Compound ID
E3L056558
Internal ID
BDB056558
Molecular formula
C29H28Cl2FN3O5S
Molecular weight
620.530000
Exact mass
619.111076
XLogP
6.2898
TPSA
116.7600
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 33.00000000 nM
1 activity record(s) imported
InChIKey
YXQHJKFKRZDXHV-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)O)ccc1NC(=O)C1NC(CC(C)(C)C)C2(C(=O)Nc3cc(Cl)sc32)C1c1cccc(Cl)c1F
Aliases
BDBM50446199 (preferred) 4-[[2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-oxospiro[4H-thieno[3,2-b]pyrrole-6,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid (source_name) BDBM50446199 (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:BDBM50446199 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446199 Open - 10.1021/ml400359z PMID: 24900784
PubChem CID76328371 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)O)ccc1NC(=O)C1NC(CC(C)(C)C)C2(C(=O)Nc3cc(Cl)sc32)C1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056558/BDB056558.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056558/BDB056558.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056558/BDB056558.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056558/BDB056558.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056558/BDB056558.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50446199 IC50 33 nM High DOI: 10.1021/ml400359z
PMID: 24900784 		1