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US10544132, Example 123

E3L017959
Internal ID: BDB017959
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017959/BDB017959.sdf
Basic Properties
Compound ID
E3L017959
Internal ID
BDB017959
Molecular formula
C32H32Cl2FNO6
Molecular weight
616.513000
Exact mass
615.159071
XLogP
6.2873
TPSA
96.3000
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 9.80000000 nM
2 activity record(s) imported
InChIKey
KSQHEVCOEVTEOI-ROJLCIKYSA-N
SMILES
CC[C@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1CC(=O)O)[C@@]2(OC)c1ccc(Cl)cc1)C1CCOCC1
Aliases
BDBM427182 (preferred) US10544132, Example 123 (source_name) BDBM427182 (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:BDBM427182 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427182 Open - 10.7270/Q27H1N06; 10.7270/Q2XD14WT
PubChem CID135281591 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1CC(=O)O)[C@@]2(OC)c1ccc(Cl)cc1)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017959/BDB017959.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017959/BDB017959.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017959/BDB017959.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017959/BDB017959.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017959/BDB017959.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427182 IC50 42000 nM Low DOI: 10.7270/Q27H1N06 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427182 IC50 9.8 nM Very high DOI: 10.7270/Q2XD14WT 1