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2-phenoxybenzoyltryptophan derivative, R4C1

E3L001351
Internal ID: BDB001351
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001351/BDB001351.sdf
Basic Properties
Compound ID
E3L001351
Internal ID
BDB001351
Molecular formula
C25H19N3O4
Molecular weight
425.444000
Exact mass
425.137556
XLogP
4.2576
TPSA
115.2100
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 10000.00000000 nM
1 activity record(s) imported
InChIKey
RNMJHKQPDFCCQA-QFIPXVFZSA-N
SMILES
N#Cc1ccc2[nH]cc(C[C@H](NC(=O)c3ccccc3Oc3ccccc3)C(=O)O)c2c1
Aliases
BDBM31219 (preferred) 2-phenoxybenzoyltryptophan derivative, R4C1 (source_name) BDBM31219 (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:BDBM31219 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31219 Open - 10.1016/j.ab.2004.03.009 PMID: 15246006
PubChem CID44176154 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc2[nH]cc(C[C@H](NC(=O)c3ccccc3Oc3ccccc3)C(=O)O)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001351/BDB001351.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001351/BDB001351.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001351/BDB001351.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001351/BDB001351.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001351/BDB001351.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31219 Ki 10000 nM Low DOI: 10.1016/j.ab.2004.03.009
PMID: 15246006 		1