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US10246467, Example I-114

E3L016662
Internal ID: BDB016662
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB016662/BDB016662.sdf
Basic Properties
Compound ID
E3L016662
Internal ID
BDB016662
Molecular formula
C29H22Cl2FN5O4
Molecular weight
594.430000
Exact mass
593.103288
XLogP
5.2345
TPSA
109.5800
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
41 / 8
Activity summary
IC50 unknown 4.00000000 nM
6 activity record(s) imported
InChIKey
LKMZFXUNRYEKGW-MIMQBZNGSA-N
SMILES
O=C(O)c1cnc2nn3c(c2c1)OC[C@H]1[C@@H]3[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1
Aliases
BDBM374793 (preferred) US10246467, Example I-114 (source_name) BDBM374793 (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:BDBM374793 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM374793 Open - 10.7270/Q2Z03C8K; 10.7270/Q26W9GD1; 10.7270/Q2VX0JT2
PubChem CID130376497 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cnc2nn3c(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/BDB016662/BDB016662.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016662/BDB016662.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016662/BDB016662.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016662/BDB016662.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016662/BDB016662.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374793 IC50 4 nM Very high DOI: 10.7270/Q2Z03C8K 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374793 IC50 9 nM Very high DOI: 10.7270/Q2Z03C8K 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374793 IC50 4 nM Very high DOI: 10.7270/Q2VX0JT2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374793 IC50 9 nM Very high DOI: 10.7270/Q26W9GD1 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374793 IC50 4 nM Very high DOI: 10.7270/Q26W9GD1 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374793 IC50 9 nM Very high DOI: 10.7270/Q2VX0JT2 1