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BDBM39392

E3L001980
Internal ID: BDB001980
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001980/BDB001980.sdf
Basic Properties
Compound ID
E3L001980
Internal ID
BDB001980
Molecular formula
C14H16N2O4
Molecular weight
276.292000
Exact mass
276.111007
XLogP
1.5533
TPSA
91.4200
HBA / HBD
3 / 3
Rotatable bonds
5
Heavy atoms / rings
20 / 2
Activity summary
EC50 unknown 390.00000000 nM
1 activity record(s) imported
InChIKey
JISUWGUTYVGVCN-UHFFFAOYSA-N
SMILES
COc1ccc2[nH]c(C(=O)O)c(CCNC(C)=O)c2c1
Aliases
BDBM39392 (preferred) 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid (source_name) BDBM39392 (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:BDBM39392 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM39392 Open - 10.7270/Q21J984Z
PubChem CID608124 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2[nH]c(C(=O)O)c(CCNC(C)=O)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001980/BDB001980.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001980/BDB001980.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001980/BDB001980.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001980/BDB001980.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001980/BDB001980.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM39392 EC50 390 nM Moderate DOI: 10.7270/Q21J984Z 1