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BDBM50446200

E3L056559
Internal ID: BDB056559
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056559/BDB056559.sdf
Basic Properties
Compound ID
E3L056559
Internal ID
BDB056559
Molecular formula
C29H29Cl2FN6O4
Molecular weight
615.493000
Exact mass
614.161137
XLogP
4.4190
TPSA
148.3300
HBA / HBD
7 / 4
Rotatable bonds
6
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 45.00000000 nM
1 activity record(s) imported
InChIKey
ORCGOHBRBKYLAQ-ROUDKJGJSA-N
SMILES
COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3nc(Cl)ncc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM50446200 (preferred) BDBM50446200 (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:BDBM50446200 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446200 Open - 10.1021/ml400359z PMID: 24900784
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3nc(Cl)ncc32)[C@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056559/BDB056559.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056559/BDB056559.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056559/BDB056559.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056559/BDB056559.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056559/BDB056559.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50446200 IC50 45 nM High DOI: 10.1021/ml400359z
PMID: 24900784 		1