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US10717742, Example Ia-36

E3L019205
Internal ID: BDB019205
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019205/BDB019205.sdf
Basic Properties
Compound ID
E3L019205
Internal ID
BDB019205
Molecular formula
C31H25Cl2FN4O4
Molecular weight
607.469000
Exact mass
606.123689
XLogP
6.0118
TPSA
96.6900
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
42 / 8
Activity summary
IC50 unknown 5.00000000 nM
2 activity record(s) imported
InChIKey
AJVHPFSTOSQFKH-NFCLTKQRSA-N
SMILES
COc1c(C(=O)O)ccc2c3n(nc12)[C@@H]1[C@H](C3)N(CC2CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM454380 (preferred) US10717742, Example Ia-36 (source_name) BDBM454380 (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:BDBM454380 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454380 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129264142 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c(C(=O)O)ccc2c3n(nc12)[C@@H]1[C@H](C3)N(CC2CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019205/BDB019205.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019205/BDB019205.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019205/BDB019205.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019205/BDB019205.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019205/BDB019205.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454380 IC50 5 nM Very high DOI: 10.7270/Q2J67M16 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454380 IC50 5 nM Very high DOI: 10.7270/Q2SJ1PPW 1