< Back to small molecule database

BDBM50646931

E3L065169
Internal ID: BDB065169
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB065169/BDB065169.sdf
Basic Properties
Compound ID
E3L065169
Internal ID
BDB065169
Molecular formula
C21H25N3O2
Molecular weight
351.450000
Exact mass
351.194677
XLogP
2.9078
TPSA
53.6000
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 3700.00000000 nM
2 activity record(s) imported
InChIKey
FRPHVMCKSYBPIY-BUSXIPJBSA-N
SMILES
COc1cccc2c1NCC2C(=O)N[C@H]1CCN(c2ccc(C)cc2)C1
Aliases
BDBM50646931 (preferred) 7-methoxy-N-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]-2,3-dihydro-1H-indole-3-carboxamide (source_name) BDBM50646931 (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:BDBM50646931 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50646931 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646931 Open - 10.7270/Q2TF032P PMID: 39185935
PubChem CID177378248 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2c1NCC2C(=O)N[C@H]1CCN(c2ccc(C)cc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065169/BDB065169.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065169/BDB065169.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065169/BDB065169.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065169/BDB065169.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065169/BDB065169.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50646931 IC50 >50000 nM Low DOI: 10.7270/Q2TF032P
PMID: 39185935 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50646931 IC50 3700 nM Low DOI: 10.7270/Q2TF032P
PMID: 39185935 		1