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BDBM161849

E3L007197
Internal ID: BDB007197
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007197/BDB007197.sdf
Basic Properties
Compound ID
E3L007197
Internal ID
BDB007197
Molecular formula
C33H36ClN3O6
Molecular weight
606.119000
Exact mass
605.229264
XLogP
4.5260
TPSA
108.4100
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 16203.00000000 nM
1 activity record(s) imported
InChIKey
HFUSQVKFLQGXMK-YWDHBOEBSA-N
SMILES
CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N3C[C@H](O)C[C@H]3C(=O)NC)cc1)C2c1ccc(Cl)cc1
Aliases
BDBM161849 (preferred) (2S,4R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (source_name) BDBM161849 (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:BDBM161849 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161849 Open - 10.7270/Q2DV1HMM
PubChem CID58437691 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N3C[C@H](O)C[C@H]3C(=O)NC)cc1)C2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007197/BDB007197.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007197/BDB007197.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007197/BDB007197.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007197/BDB007197.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007197/BDB007197.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM161849 IC50 16203 nM Low DOI: 10.7270/Q2DV1HMM 1