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BDBM50515619

E3L058712
Internal ID: BDB058712
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB058712/BDB058712.sdf
Basic Properties
Compound ID
E3L058712
Internal ID
BDB058712
Molecular formula
C32H28ClF6N3O5
Molecular weight
684.033000
Exact mass
683.162168
XLogP
7.7505
TPSA
111.7300
HBA / HBD
4 / 3
Rotatable bonds
10
Heavy atoms / rings
47 / 4
Activity summary
Ki unknown 1630.00000000 nM
2 activity record(s) imported
InChIKey
IUTLFZDIWVAHED-UHFFFAOYSA-N
SMILES
CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
Aliases
BDBM50515619 (preferred) 3-[1-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]methyl-formylamino]-2-(tert-butylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (source_name) BDBM50515619 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50515619 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50515619 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50515619 Open - 10.1016/j.ejmech.2019.111588 PMID: 31421630
PubChem CID155522186 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058712/BDB058712.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058712/BDB058712.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058712/BDB058712.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058712/BDB058712.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058712/BDB058712.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50515619 Ki 1630 nM Low DOI: 10.1016/j.ejmech.2019.111588
PMID: 31421630 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50515619 Ki 8010 nM Low DOI: 10.1016/j.ejmech.2019.111588
PMID: 31421630 		1