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BDBM33570

E3L001795
Internal ID: BDB001795
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001795/BDB001795.sdf
Basic Properties
Compound ID
E3L001795
Internal ID
BDB001795
Molecular formula
C21H31N3O6S
Molecular weight
453.561000
Exact mass
453.193357
XLogP
1.7050
TPSA
96.4600
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 4907090.00000000 nM
1 activity record(s) imported
InChIKey
YHJFYGDZVTVVJQ-UHFFFAOYSA-N
SMILES
CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)CC1
Aliases
BDBM33570 (preferred) Ethyl 4-({1-[(2-methoxy-5-methylphenyl)sulfonyl]-3-piperidinyl}carbonyl)-1-piperazinecarboxylate (source_name) BDBM33570 (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:BDBM33570 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33570 Open - 10.7270/Q21J984Z
PubChem CID2974580 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001795/BDB001795.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001795/BDB001795.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001795/BDB001795.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001795/BDB001795.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001795/BDB001795.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM33570 EC50 4907090 nM Low DOI: 10.7270/Q21J984Z 1