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US11236047, Example 282

E3L023522
Internal ID: BDB023522
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023522/BDB023522.sdf
Basic Properties
Compound ID
E3L023522
Internal ID
BDB023522
Molecular formula
C33H30ClFN4O4
Molecular weight
601.078000
Exact mass
600.193961
XLogP
5.5574
TPSA
119.4700
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 2.10000000 nM
1 activity record(s) imported
InChIKey
JPIAYQWVJXBMJC-NFCCVXSLSA-N
SMILES
CC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)[C@@]2(OCC1(C#N)CC1)c1ccc(Cl)cc1)C1CCOCC1
Aliases
BDBM535370 (preferred) US11236047, Example 282 (source_name) BDBM535370 (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:BDBM535370 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535370 Open - 10.7270/Q2XD14WT
PubChem CID135282567 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)[C@@]2(OCC1(C#N)CC1)c1ccc(Cl)cc1)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023522/BDB023522.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023522/BDB023522.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023522/BDB023522.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023522/BDB023522.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023522/BDB023522.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535370 IC50 2.1 nM Very high DOI: 10.7270/Q2XD14WT 1