< Back to small molecule database

BDBM50403530

E3L055205
Internal ID: BDB055205
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055205/BDB055205.sdf
Basic Properties
Compound ID
E3L055205
Internal ID
BDB055205
Molecular formula
C21H23N3O2
Molecular weight
349.434000
Exact mass
349.179027
XLogP
3.4936
TPSA
57.3600
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 3700.00000000 nM
2 activity record(s) imported
InChIKey
GMGMKERXGPBQDO-HNNXBMFYSA-N
SMILES
COc1cccc2c(C(=O)N[C@H]3CCN(c4ccc(C)cc4)C3)c[nH]c12
Aliases
BDBM50403530 (preferred) 7-methoxy-~{N}-[(3~{S})-1-(4-methylphenyl)pyrrolidin-3-yl]-1~{H}-indole-3-carboxamide (source_name) BDBM50403530 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50403530 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50403530 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50403530 Open - 10.7270/Q2DV1Q2X PMID: 34286973
PubChem CID138320072 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2c(C(=O)N[C@H]3CCN(c4ccc(C)cc4)C3)c[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055205/BDB055205.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055205/BDB055205.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055205/BDB055205.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055205/BDB055205.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055205/BDB055205.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50403530 IC50 >50000 nM Low DOI: 10.7270/Q2DV1Q2X
PMID: 34286973 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50403530 IC50 3700 nM Low DOI: 10.7270/Q2DV1Q2X
PMID: 34286973 		1