< Back to small molecule database

2-phenoxybenzoyltryptophan derivative, R3C1

E3L001347
Internal ID: BDB001347
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001347/BDB001347.sdf
Basic Properties
Compound ID
E3L001347
Internal ID
BDB001347
Molecular formula
C24H19FN2O4
Molecular weight
418.424000
Exact mass
418.132885
XLogP
4.5250
TPSA
91.4200
HBA / HBD
3 / 3
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 20000.00000000 nM
1 activity record(s) imported
InChIKey
XZCDKMHIEHVAFO-NRFANRHFSA-N
SMILES
O=C(N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O)c1ccccc1Oc1ccccc1
Aliases
BDBM31215 (preferred) 2-phenoxybenzoyltryptophan derivative, R3C1 (source_name) BDBM31215 (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:BDBM31215 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31215 Open - 10.1016/j.ab.2004.03.009 PMID: 15246006
PubChem CID44176150 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O)c1ccccc1Oc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001347/BDB001347.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001347/BDB001347.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001347/BDB001347.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001347/BDB001347.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001347/BDB001347.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31215 Ki 20000 nM Low DOI: 10.1016/j.ab.2004.03.009
PMID: 15246006 		1