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2-phenoxybenzoyltryptophan derivative, R1C3

E3L001341
Internal ID: BDB001341
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001341/BDB001341.sdf
Basic Properties
Compound ID
E3L001341
Internal ID
BDB001341
Molecular formula
C32H25BrN2O6
Molecular weight
613.464000
Exact mass
612.089599
XLogP
6.8067
TPSA
106.8600
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
Ki unknown 500.00000000 nM
1 activity record(s) imported
InChIKey
JICQRQRHNNITKK-MHZLTWQESA-N
SMILES
O=C(N[C@@H](Cc1cn(C(=O)OCc2ccccc2)c2cc(Br)ccc12)C(=O)O)c1ccccc1Oc1ccccc1
Aliases
BDBM31209 (preferred) 2-phenoxybenzoyltryptophan derivative, R1C3 (source_name) BDBM31209 (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:BDBM31209 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31209 Open - 10.1016/j.ab.2004.03.009 PMID: 15246006
PubChem CID44176144 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)OCc2ccccc2)c2cc(Br)ccc12)C(=O)O)c1ccccc1Oc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001341/BDB001341.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001341/BDB001341.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001341/BDB001341.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001341/BDB001341.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001341/BDB001341.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31209 Ki 500 nM Moderate DOI: 10.1016/j.ab.2004.03.009
PMID: 15246006 		1