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US10717742, Example Ib-235

E3L019312
Internal ID: BDB019312
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019312/BDB019312.sdf
Basic Properties
Compound ID
E3L019312
Internal ID
BDB019312
Molecular formula
C33H30Cl2FN5O3
Molecular weight
634.539000
Exact mass
633.170973
XLogP
6.0633
TPSA
88.4900
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
44 / 8
Activity summary
IC50 unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
HPFGSLFSJFPVSA-AZRHWCIMSA-N
SMILES
CNC(=O)c1cc2nc3n(c2cc1OC)CC[C@H]1[C@@H]3[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1
Aliases
BDBM454498 (preferred) US10717742, Example Ib-235 (source_name) BDBM454498 (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:BDBM454498 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454498 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129028334 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc2nc3n(c2cc1OC)CC[C@H]1[C@@H]3[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019312/BDB019312.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019312/BDB019312.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019312/BDB019312.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019312/BDB019312.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019312/BDB019312.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454498 IC50 3 nM Very high DOI: 10.7270/Q2SJ1PPW 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454498 IC50 3 nM Very high DOI: 10.7270/Q2J67M16 1