< Back to small molecule database

2-phenoxybenzoyltryptophan derivative, R5C4

E3L001358
Internal ID: BDB001358
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001358/BDB001358.sdf
Basic Properties
Compound ID
E3L001358
Internal ID
BDB001358
Molecular formula
C39H34N2O5
Molecular weight
610.710000
Exact mass
610.246772
XLogP
7.7950
TPSA
89.7900
HBA / HBD
4 / 2
Rotatable bonds
12
Heavy atoms / rings
46 / 6
Activity summary
Ki unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
YJHXKFJZIRNVRS-DHUJRADRSA-N
SMILES
Cc1ccc2c(c1)c(C[C@H](NC(=O)c1ccccc1Oc1ccccc1)C(=O)O)cn2Cc1ccc(OCc2ccccc2)cc1
Aliases
BDBM31226 (preferred) 2-phenoxybenzoyltryptophan derivative, R5C4 (source_name) BDBM31226 (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:BDBM31226 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31226 Open - 10.1016/j.ab.2004.03.009 PMID: 15246006
PubChem CID44176161 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(c1)c(C[C@H](NC(=O)c1ccccc1Oc1ccccc1)C(=O)O)cn2Cc1ccc(OCc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001358/BDB001358.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001358/BDB001358.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001358/BDB001358.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001358/BDB001358.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001358/BDB001358.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31226 Ki 600 nM Moderate DOI: 10.1016/j.ab.2004.03.009
PMID: 15246006 		1