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BDBM374757

E3L016628
Internal ID: BDB016628
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB016628/BDB016628.sdf
Basic Properties
Compound ID
E3L016628
Internal ID
BDB016628
Molecular formula
C31H12Cl2FN4O4
Molecular weight
594.365000
Exact mass
593.021963
XLogP
5.1094
TPSA
98.4300
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
42 / 7
Activity summary
IC50 unknown 40.00000000 nM
3 activity record(s) imported
InChIKey
SRYQBEOZBPUUAU-NCRFVDKVSA-N
SMILES
[C]C([C])=[C][C]N1[C@H]2[C]Oc3c4ccc(C([O])=O)cc4nn3[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)[N]c1cc(Cl)ccc12
Aliases
BDBM374757 (preferred) BDBM374757 (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:BDBM374757 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM374757 Open - 10.7270/Q2Z03C8K; 10.7270/Q26W9GD1; 10.7270/Q2VX0JT2
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C]C([C])=[C][C]N1[C@H]2[C]Oc3c4ccc(C([O])=O)cc4nn3[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)[N]c1cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016628/BDB016628.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016628/BDB016628.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016628/BDB016628.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016628/BDB016628.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016628/BDB016628.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374757 IC50 40 nM High DOI: 10.7270/Q2VX0JT2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374757 IC50 40 nM High DOI: 10.7270/Q2Z03C8K 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374757 IC50 40 nM High DOI: 10.7270/Q26W9GD1 1