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US10246467, Example I-16

E3L016618
Internal ID: BDB016618
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB016618/BDB016618.sdf
Basic Properties
Compound ID
E3L016618
Internal ID
BDB016618
Molecular formula
C31H24Cl2FN5O3
Molecular weight
604.469000
Exact mass
603.124023
XLogP
6.0216
TPSA
92.4100
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
42 / 8
Activity summary
IC50 unknown 331.00000000 nM
3 activity record(s) imported
InChIKey
DBQQVGHPOOQHRX-XYKPQQNDSA-N
SMILES
COc1cc2nn3c(c2cc1C#N)OC[C@H]1[C@@H]3[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1
Aliases
BDBM374745 (preferred) US10246467, Example I-16 (source_name) BDBM374745 (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:BDBM374745 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM374745 Open - 10.7270/Q2Z03C8K; 10.7270/Q26W9GD1; 10.7270/Q2VX0JT2
PubChem CID130376440 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2nn3c(c2cc1C#N)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/BDB016618/BDB016618.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016618/BDB016618.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016618/BDB016618.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016618/BDB016618.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016618/BDB016618.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374745 IC50 331 nM Moderate DOI: 10.7270/Q26W9GD1 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374745 IC50 331 nM Moderate DOI: 10.7270/Q2Z03C8K 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374745 IC50 331 nM Moderate DOI: 10.7270/Q2VX0JT2 1