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S-(+)-Apomorphine

E3L001253
Internal ID: BDB001253
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001253/BDB001253.sdf
Basic Properties
Compound ID
E3L001253
Internal ID
BDB001253
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 175.00000000 nM
1 activity record(s) imported
InChIKey
VMWNQDUVQKEIOC-ZDUSSCGKSA-N
SMILES
CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
Aliases
BDBM29643 (preferred) S-(+)-Apomorphine (source_name) BDBM29643 (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:BDBM29643 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM29643 Open - 10.1016/j.bmcl.2017.03.082 PMID: 28400230
PubChem CID736083 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/BDB001253/BDB001253.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001253/BDB001253.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001253/BDB001253.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001253/BDB001253.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001253/BDB001253.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM29643 IC50 175 nM Moderate DOI: 10.1016/j.bmcl.2017.03.082
PMID: 28400230 		1