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BDBM50126117

E3L046196
Internal ID: BDB046196
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB046196/BDB046196.sdf
Basic Properties
Compound ID
E3L046196
Internal ID
BDB046196
Molecular formula
C28H25BrN4O4
Molecular weight
561.436000
Exact mass
560.105917
XLogP
5.4797
TPSA
106.3400
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
Ki unknown 690.00000000 nM
2 activity record(s) imported
InChIKey
LYHKQAFVCYVOFB-VWLOTQADSA-N
SMILES
O=C(N[C@@H](CCCn1cc(-c2ccc(Br)cc2)nn1)C(=O)O)OCC1c2ccccc2-c2ccccc21
Aliases
BDBM50126117 (preferred) (2S)-5-[4-(4-bromophenyl)triazol-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid (source_name) BDBM50126117 (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:BDBM50126117 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50126117 Open - 10.1016/j.bmcl.2015.06.014 PMID: 26115576
PubChem CID122192873 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N[C@@H](CCCn1cc(-c2ccc(Br)cc2)nn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046196/BDB046196.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046196/BDB046196.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046196/BDB046196.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046196/BDB046196.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046196/BDB046196.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50126117 IC50 5510 nM Low DOI: 10.1016/j.bmcl.2015.06.014
PMID: 26115576 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50126117 Ki 690 nM Moderate DOI: 10.1016/j.bmcl.2015.06.014
PMID: 26115576 		1