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US10717742, Example Ib-225

E3L019302
Internal ID: BDB019302
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019302/BDB019302.sdf
Basic Properties
Compound ID
E3L019302
Internal ID
BDB019302
Molecular formula
C35H32Cl2FN5O3
Molecular weight
660.577000
Exact mass
659.186623
XLogP
6.2138
TPSA
88.4900
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
46 / 9
Activity summary
IC50 unknown 5.00000000 nM
2 activity record(s) imported
InChIKey
QKUJQIKDYBOEFP-LQHHRKQYSA-N
SMILES
CC1(NC(=O)c2ccc3c(c2)nc2n3CC[C@H]3[C@@H]2[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)COC1
Aliases
BDBM454488 (preferred) US10717742, Example Ib-225 (source_name) BDBM454488 (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:BDBM454488 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454488 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129271036 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(NC(=O)c2ccc3c(c2)nc2n3CC[C@H]3[C@@H]2[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019302/BDB019302.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019302/BDB019302.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019302/BDB019302.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019302/BDB019302.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019302/BDB019302.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454488 IC50 5 nM Very high DOI: 10.7270/Q2J67M16 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454488 IC50 5 nM Very high DOI: 10.7270/Q2SJ1PPW 1