< Back to small molecule database

2-phenoxybenzoyltryptophan derivative, R3C2

E3L001348
Internal ID: BDB001348
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001348/BDB001348.sdf
Basic Properties
Compound ID
E3L001348
Internal ID
BDB001348
Molecular formula
C32H31FN2O5
Molecular weight
542.607000
Exact mass
542.221700
XLogP
6.6090
TPSA
97.6300
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
40 / 5
Activity summary
Ki unknown 400.00000000 nM
1 activity record(s) imported
InChIKey
JZXQQRRUFQSGQM-MHZLTWQESA-N
SMILES
O=C(N[C@@H](Cc1cn(C(=O)CCC2CCCC2)c2cc(F)ccc12)C(=O)O)c1ccccc1Oc1ccccc1
Aliases
BDBM31216 (preferred) 2-phenoxybenzoyltryptophan derivative, R3C2 (source_name) BDBM31216 (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:BDBM31216 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31216 Open - 10.1016/j.ab.2004.03.009 PMID: 15246006
PubChem CID44176151 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N[C@@H](Cc1cn(C(=O)CCC2CCCC2)c2cc(F)ccc12)C(=O)O)c1ccccc1Oc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001348/BDB001348.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001348/BDB001348.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001348/BDB001348.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001348/BDB001348.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001348/BDB001348.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31216 Ki 400 nM Moderate DOI: 10.1016/j.ab.2004.03.009
PMID: 15246006 		1