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BDBM43344

E3L002137
Internal ID: BDB002137
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002137/BDB002137.sdf
Basic Properties
Compound ID
E3L002137
Internal ID
BDB002137
Molecular formula
C23H28N6O4
Molecular weight
452.515000
Exact mass
452.217203
XLogP
2.3671
TPSA
107.3900
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 6
Activity summary
EC50 unknown 47230.00000000 nM
1 activity record(s) imported
InChIKey
CKLPIFFSSMTERV-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1CC1CCCO1)C1CCCC1)OCO3
Aliases
BDBM43344 (preferred) 7-[[cyclopentyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (source_name) BDBM43344 (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:BDBM43344 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43344 Open - 10.7270/Q21J984Z
PubChem CID651335 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1CC1CCCO1)C1CCCC1)OCO3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002137/BDB002137.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002137/BDB002137.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002137/BDB002137.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002137/BDB002137.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002137/BDB002137.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43344 EC50 47230 nM Low DOI: 10.7270/Q21J984Z 1