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US10882866, Example Ib-57

E3L020452
Internal ID: BDB020452
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB020452/BDB020452.sdf
Basic Properties
Compound ID
E3L020452
Internal ID
BDB020452
Molecular formula
C32H29Cl2FN4O3S
Molecular weight
639.580000
Exact mass
638.132145
XLogP
6.4871
TPSA
84.3000
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
43 / 8
Activity summary
IC50 unknown 7.00000000 nM
2 activity record(s) imported
InChIKey
VCRSAGLDBKMXKI-YWPGCURUSA-N
SMILES
CC(C1CC1)N1[C@H]2CCn3c(nc4cc(S(C)(=O)=O)ccc43)[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM477098 (preferred) US10882866, Example Ib-57 (source_name) BDBM477098 (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:BDBM477098 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM477098 Open - 10.7270/Q2J67M16
PubChem CID155759699 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C1CC1)N1[C@H]2CCn3c(nc4cc(S(C)(=O)=O)ccc43)[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020452/BDB020452.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020452/BDB020452.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020452/BDB020452.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020452/BDB020452.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020452/BDB020452.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM477098 IC50 12 nM High DOI: 10.7270/Q2J67M16 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM477098 IC50 7 nM Very high DOI: 10.7270/Q2J67M16 1