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US11236047, Example 501

E3L023639
Internal ID: BDB023639
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023639/BDB023639.sdf
Basic Properties
Compound ID
E3L023639
Internal ID
BDB023639
Molecular formula
C29H29Cl2F2N3O5
Molecular weight
608.469000
Exact mass
607.145233
XLogP
4.9048
TPSA
105.0100
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 3.10000000 nM
1 activity record(s) imported
InChIKey
CPLOBKSITDKJJL-FQLXRVMXSA-N
SMILES
CC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(OCCO)c1ccc(Cl)cc1)C1(F)CCOCC1
Aliases
BDBM535781 (preferred) US11236047, Example 501 (source_name) BDBM535781 (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:BDBM535781 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535781 Open - 10.7270/Q2XD14WT
PubChem CID137497958 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(Cc1ncc(Cl)cn1)[C@@]2(OCCO)c1ccc(Cl)cc1)C1(F)CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023639/BDB023639.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023639/BDB023639.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023639/BDB023639.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023639/BDB023639.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023639/BDB023639.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535781 IC50 3.1 nM Very high DOI: 10.7270/Q2XD14WT 1