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BDBM50126119

E3L046198
Internal ID: BDB046198
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB046198/BDB046198.sdf
Basic Properties
Compound ID
E3L046198
Internal ID
BDB046198
Molecular formula
C29H28N4O5
Molecular weight
512.566000
Exact mass
512.205970
XLogP
4.7258
TPSA
115.5700
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
38 / 5
Activity summary
Ki unknown 710.00000000 nM
2 activity record(s) imported
InChIKey
YIYDPFAVOAOMAW-SANMLTNESA-N
SMILES
COc1ccc(-c2cn(CCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)nn2)cc1
Aliases
BDBM50126119 (preferred) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[4-(4-methoxyphenyl)triazol-1-yl]pentanoic acid (source_name) BDBM50126119 (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:BDBM50126119 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50126119 Open - 10.1016/j.bmcl.2015.06.014 PMID: 26115576
PubChem CID122192875 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-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/BDB046198/BDB046198.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046198/BDB046198.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046198/BDB046198.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046198/BDB046198.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046198/BDB046198.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50126119 IC50 5660 nM Low DOI: 10.1016/j.bmcl.2015.06.014
PMID: 26115576 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50126119 Ki 710 nM Moderate DOI: 10.1016/j.bmcl.2015.06.014
PMID: 26115576 		1