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US10246467, Example I-92

E3L016656
Internal ID: BDB016656
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB016656/BDB016656.sdf
Basic Properties
Compound ID
E3L016656
Internal ID
BDB016656
Molecular formula
C29H23Cl2FN6O3
Molecular weight
593.446000
Exact mass
592.119272
XLogP
4.6352
TPSA
115.3700
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
41 / 8
Activity summary
IC50 unknown 13.00000000 nM
3 activity record(s) imported
InChIKey
PJCZBMZDQXPJSN-MIMQBZNGSA-N
SMILES
NC(=O)c1ccc2c3n(nc2c1)[C@@H]1[C@H](CO3)N(CC2CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccnc(Cl)c1F
Aliases
BDBM374786 (preferred) US10246467, Example I-92 (source_name) BDBM374786 (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:BDBM374786 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM374786 Open - 10.7270/Q2Z03C8K; 10.7270/Q26W9GD1; 10.7270/Q2VX0JT2
PubChem CID130376485 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccc2c3n(nc2c1)[C@@H]1[C@H](CO3)N(CC2CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccnc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016656/BDB016656.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016656/BDB016656.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016656/BDB016656.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016656/BDB016656.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016656/BDB016656.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374786 IC50 13 nM High DOI: 10.7270/Q26W9GD1 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374786 IC50 13 nM High DOI: 10.7270/Q2Z03C8K 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374786 IC50 13 nM High DOI: 10.7270/Q2VX0JT2 1