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Apomorphine

E3L043122
Internal ID: BDB043122
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043122/BDB043122.sdf
Basic Properties
Compound ID
E3L043122
Internal ID
BDB043122
Molecular formula
C17H17NO2
Molecular weight
267.328000
Exact mass
267.125929
XLogP
2.8499
TPSA
43.7000
HBA / HBD
3 / 2
Rotatable bonds
0
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 195.00000000 nM
3 activity record(s) imported
InChIKey
VMWNQDUVQKEIOC-CYBMUJFWSA-N
SMILES
CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
Aliases
BDBM50001955 (preferred) Apomorphine (source_name) BDBM50001955 (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:BDBM50001955 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50001955 Open - 10.1016/j.bmcl.2017.03.082 PMID: 28400230
PubChem CID6005 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043122/BDB043122.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043122/BDB043122.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043122/BDB043122.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043122/BDB043122.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043122/BDB043122.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50001955 IC50 195 nM Moderate DOI: 10.1016/j.bmcl.2017.03.082
PMID: 28400230 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50001955 IC50 >30000 nM Low DOI: 10.1016/j.bmcl.2017.03.082
PMID: 28400230 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50001955 IC50 215 nM Moderate DOI: 10.1016/j.bmcl.2017.03.082
PMID: 28400230 		1