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US10717742, Example Ia-43

E3L019210
Internal ID: BDB019210
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019210/BDB019210.sdf
Basic Properties
Compound ID
E3L019210
Internal ID
BDB019210
Molecular formula
C29H22Cl2FN5O3
Molecular weight
578.431000
Exact mass
577.108373
XLogP
5.3982
TPSA
100.3500
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
40 / 8
Activity summary
IC50 unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
LPDZTJPCRROKAL-CEEAJLFKSA-N
SMILES
O=C(O)c1ccc2c3n(nc2c1)[C@@H]1[C@H](C3)N(CC2CC2)[C@@]2(C(=O)Nc3nc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM454385 (preferred) US10717742, Example Ia-43 (source_name) BDBM454385 (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:BDBM454385 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454385 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129264146 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc2c3n(nc2c1)[C@@H]1[C@H](C3)N(CC2CC2)[C@@]2(C(=O)Nc3nc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019210/BDB019210.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019210/BDB019210.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019210/BDB019210.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019210/BDB019210.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019210/BDB019210.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454385 IC50 2 nM Very high DOI: 10.7270/Q2SJ1PPW 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454385 IC50 2 nM Very high DOI: 10.7270/Q2J67M16 1