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US10246467, Example I-6

E3L016611
Internal ID: BDB016611
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB016611/BDB016611.sdf
Basic Properties
Compound ID
E3L016611
Internal ID
BDB016611
Molecular formula
C30H23Cl2FN4O4
Molecular weight
593.442000
Exact mass
592.108039
XLogP
5.8395
TPSA
96.6900
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
41 / 8
Activity summary
IC50 unknown 619.00000000 nM
3 activity record(s) imported
InChIKey
JJCQXIRROLOGAC-NFDQLLMUSA-N
SMILES
O=C(O)c1ccc2nn3c(c2c1)OC[C@@H]1[C@H]3[C@@H](c2cccc(Cl)c2F)[C@@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1
Aliases
BDBM374735 (preferred) US10246467, Example I-6 (source_name) BDBM374735 (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:BDBM374735 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM374735 Open - 10.7270/Q2Z03C8K; 10.7270/Q26W9GD1; 10.7270/Q2VX0JT2
PubChem CID130376434 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc2nn3c(c2c1)OC[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/BDB016611/BDB016611.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016611/BDB016611.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016611/BDB016611.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016611/BDB016611.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016611/BDB016611.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374735 IC50 619 nM Moderate DOI: 10.7270/Q2Z03C8K 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374735 IC50 619 nM Moderate DOI: 10.7270/Q2VX0JT2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374735 IC50 619 nM Moderate DOI: 10.7270/Q26W9GD1 1