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BDBM162100

E3L007252
Internal ID: BDB007252
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007252/BDB007252.sdf
Basic Properties
Compound ID
E3L007252
Internal ID
BDB007252
Molecular formula
C33H37ClN2O5
Molecular weight
577.121000
Exact mass
576.239100
XLogP
6.5129
TPSA
68.3100
HBA / HBD
6 / 0
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 217.00000000 nM
1 activity record(s) imported
InChIKey
TZTVTMGZQVEMTM-PGRZUCIQSA-N
SMILES
COC(=O)[C@@H]1CCCN1[C@@H](C)c1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3[C@@H]2c2ccc(Cl)cc2)cc1
Aliases
BDBM162100 (preferred) methyl (2S)-1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidine-2-carboxylate (source_name) BDBM162100 (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:BDBM162100 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM162100 Open - 10.7270/Q2DV1HMM
PubChem CID58437961 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@@H]1CCCN1[C@@H](C)c1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3[C@@H]2c2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007252/BDB007252.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007252/BDB007252.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007252/BDB007252.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007252/BDB007252.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007252/BDB007252.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM162100 IC50 217 nM Moderate DOI: 10.7270/Q2DV1HMM 1