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2-phenoxybenzoyltryptophan derivative, R4C3

E3L001353
Internal ID: BDB001353
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001353/BDB001353.sdf
Basic Properties
Compound ID
E3L001353
Internal ID
BDB001353
Molecular formula
C33H25N3O6
Molecular weight
559.578000
Exact mass
559.174336
XLogP
5.9159
TPSA
130.6500
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
42 / 5
Activity summary
Ki unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
ARBOSHRAOXVNJA-NDEPHWFRSA-N
SMILES
N#Cc1ccc2c(c1)c(C[C@H](NC(=O)c1ccccc1Oc1ccccc1)C(=O)O)cn2C(=O)OCc1ccccc1
Aliases
BDBM31221 (preferred) 2-phenoxybenzoyltryptophan derivative, R4C3 (source_name) BDBM31221 (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:BDBM31221 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31221 Open - 10.1016/j.ab.2004.03.009 PMID: 15246006
PubChem CID44176156 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc2c(c1)c(C[C@H](NC(=O)c1ccccc1Oc1ccccc1)C(=O)O)cn2C(=O)OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001353/BDB001353.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001353/BDB001353.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001353/BDB001353.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001353/BDB001353.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001353/BDB001353.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31221 Ki 600 nM Moderate DOI: 10.1016/j.ab.2004.03.009
PMID: 15246006 		1