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2-phenoxybenzoyltryptophan derivative, R4C4

E3L001354
Internal ID: BDB001354
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001354/BDB001354.sdf
Basic Properties
Compound ID
E3L001354
Internal ID
BDB001354
Molecular formula
C39H31N3O5
Molecular weight
621.693000
Exact mass
621.226371
XLogP
7.3583
TPSA
113.5800
HBA / HBD
5 / 2
Rotatable bonds
12
Heavy atoms / rings
47 / 6
Activity summary
Ki unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
AOWLHPAIWPBAAQ-DHUJRADRSA-N
SMILES
N#Cc1ccc2c(c1)c(C[C@H](NC(=O)c1ccccc1Oc1ccccc1)C(=O)O)cn2Cc1ccc(OCc2ccccc2)cc1
Aliases
BDBM31222 (preferred) 2-phenoxybenzoyltryptophan derivative, R4C4 (source_name) BDBM31222 (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:BDBM31222 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31222 Open - 10.1016/j.ab.2004.03.009 PMID: 15246006
PubChem CID44176157 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)cn2Cc1ccc(OCc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001354/BDB001354.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001354/BDB001354.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001354/BDB001354.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001354/BDB001354.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001354/BDB001354.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31222 Ki 1000 nM Moderate DOI: 10.1016/j.ab.2004.03.009
PMID: 15246006 		1