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BDBM50126113

E3L046193
Internal ID: BDB046193
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB046193/BDB046193.sdf
Basic Properties
Compound ID
E3L046193
Internal ID
BDB046193
Molecular formula
C33H35N5O6
Molecular weight
597.672000
Exact mass
597.258734
XLogP
6.0642
TPSA
144.6700
HBA / HBD
7 / 3
Rotatable bonds
10
Heavy atoms / rings
44 / 5
Activity summary
Ki unknown 7220.00000000 nM
2 activity record(s) imported
InChIKey
WSTXXFRRXUUZFV-NDEPHWFRSA-N
SMILES
CC(C)(C)OC(=O)Nc1ccc(-c2cn(CCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)nn2)cc1
Aliases
BDBM50126113 (preferred) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]triazol-1-yl]pentanoic acid (source_name) BDBM50126113 (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:BDBM50126113 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50126113 Open - 10.1016/j.bmcl.2015.06.014 PMID: 26115576
PubChem CID122192876 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)Nc1ccc(-c2cn(CCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)nn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046193/BDB046193.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046193/BDB046193.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046193/BDB046193.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046193/BDB046193.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046193/BDB046193.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50126113 IC50 57360 nM Low DOI: 10.1016/j.bmcl.2015.06.014
PMID: 26115576 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50126113 Ki 7220 nM Low DOI: 10.1016/j.bmcl.2015.06.014
PMID: 26115576 		1