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US11236047, Example 153

E3L023514
Internal ID: BDB023514
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023514/BDB023514.sdf
Basic Properties
Compound ID
E3L023514
Internal ID
BDB023514
Molecular formula
C30H29ClFN3O4
Molecular weight
550.030000
Exact mass
549.183062
XLogP
5.0079
TPSA
106.6800
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 14.00000000 nM
4 activity record(s) imported
InChIKey
DUDAOHFBLXUQBQ-ZGPRTBGDSA-N
SMILES
CC(O)C1(CO[C@]2(c3ccc(Cl)cc3)c3c(F)cc(C(C)(C)O)cc3C(=O)N2Cc2ccc(C#N)cn2)CC1
Aliases
BDBM535359 (preferred) US11236047, Example 153 (source_name) BDBM535359 (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:BDBM535359 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535359 Open - 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
PubChem CID135282549 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)C1(CO[C@]2(c3ccc(Cl)cc3)c3c(F)cc(C(C)(C)O)cc3C(=O)N2Cc2ccc(C#N)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023514/BDB023514.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023514/BDB023514.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023514/BDB023514.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023514/BDB023514.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023514/BDB023514.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535359 IC50 14 nM High DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535359 IC50 15 nM High DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535359 IC50 14 nM High DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535359 IC50 15 nM High DOI: 10.7270/Q2FJ2MZX 1