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US10246467, Example I-7

E3L016612
Internal ID: BDB016612
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB016612/BDB016612.sdf
Basic Properties
Compound ID
E3L016612
Internal ID
BDB016612
Molecular formula
C31H25Cl2FN4O5
Molecular weight
623.468000
Exact mass
622.118603
XLogP
5.8481
TPSA
105.9200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
43 / 8
Activity summary
IC50 unknown 5.00000000 nM
6 activity record(s) imported
InChIKey
XUVCZAVRKYNTAO-RXRCSWILSA-N
SMILES
COc1cc2c3n(nc2cc1C(=O)O)[C@@H]1[C@H](CO3)N(CC2CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM374736 (preferred) US10246467, Example I-7 (source_name) BDBM374736 (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:BDBM374736 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM374736 Open - 10.7270/Q2Z03C8K; 10.7270/Q26W9GD1; 10.7270/Q2VX0JT2
PubChem CID130376344 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c3n(nc2cc1C(=O)O)[C@@H]1[C@H](CO3)N(CC2CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016612/BDB016612.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016612/BDB016612.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016612/BDB016612.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016612/BDB016612.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016612/BDB016612.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374736 IC50 9 nM Very high DOI: 10.7270/Q26W9GD1 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374736 IC50 5 nM Very high DOI: 10.7270/Q26W9GD1 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374736 IC50 9 nM Very high DOI: 10.7270/Q2Z03C8K 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374736 IC50 5 nM Very high DOI: 10.7270/Q2Z03C8K 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374736 IC50 9 nM Very high DOI: 10.7270/Q2VX0JT2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374736 IC50 5 nM Very high DOI: 10.7270/Q2VX0JT2 1