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US11236047, Example 221

E3L023562
Internal ID: BDB023562
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023562/BDB023562.sdf
Basic Properties
Compound ID
E3L023562
Internal ID
BDB023562
Molecular formula
C29H27Cl2FN4O4
Molecular weight
585.463000
Exact mass
584.139339
XLogP
4.7713
TPSA
100.7100
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 1.30000000 nM
4 activity record(s) imported
InChIKey
MNQQXUGKGLDIBL-YQNXAQHZSA-N
SMILES
C[C@@H](O)CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(O)c3cnn(C)c3)cc2C(=O)N1Cc1ccc(Cl)cn1
Aliases
BDBM535425 (preferred) US11236047, Example 221 (source_name) BDBM535425 (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:BDBM535425 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535425 Open - 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
PubChem CID135282239 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](O)CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(O)c3cnn(C)c3)cc2C(=O)N1Cc1ccc(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023562/BDB023562.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023562/BDB023562.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023562/BDB023562.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023562/BDB023562.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023562/BDB023562.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535425 IC50 33 nM High DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535425 IC50 33 nM High DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535425 IC50 1.3 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535425 IC50 1.3 nM Very high DOI: 10.7270/Q2FJ2MZX 1