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BDBM50126118

E3L046197
Internal ID: BDB046197
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB046197/BDB046197.sdf
Basic Properties
Compound ID
E3L046197
Internal ID
BDB046197
Molecular formula
C28H25IN4O4
Molecular weight
608.436000
Exact mass
608.092053
XLogP
5.3218
TPSA
106.3400
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
Ki unknown 360.00000000 nM
2 activity record(s) imported
InChIKey
JGNDLRZJCLANMH-VWLOTQADSA-N
SMILES
O=C(N[C@@H](CCCn1cc(-c2ccc(I)cc2)nn1)C(=O)O)OCC1c2ccccc2-c2ccccc21
Aliases
BDBM50126118 (preferred) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[4-(4-iodophenyl)triazol-1-yl]pentanoic acid (source_name) BDBM50126118 (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:BDBM50126118 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50126118 Open - 10.1016/j.bmcl.2015.06.014 PMID: 26115576
PubChem CID122192874 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(I)cc2)nn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046197/BDB046197.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046197/BDB046197.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046197/BDB046197.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046197/BDB046197.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046197/BDB046197.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50126118 IC50 2900 nM Low DOI: 10.1016/j.bmcl.2015.06.014
PMID: 26115576 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50126118 Ki 360 nM Moderate DOI: 10.1016/j.bmcl.2015.06.014
PMID: 26115576 		1