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BDBM50515640

E3L058733
Internal ID: BDB058733
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB058733/BDB058733.sdf
Basic Properties
Compound ID
E3L058733
Internal ID
BDB058733
Molecular formula
C36H37BrClN3O5
Molecular weight
707.065000
Exact mass
705.160511
XLogP
7.8917
TPSA
111.7300
HBA / HBD
4 / 3
Rotatable bonds
11
Heavy atoms / rings
46 / 6
Activity summary
Ki unknown 6.00000000 nM
2 activity record(s) imported
InChIKey
OMUYGOGGWRFGKD-CAIWFWNLSA-N
SMILES
CC1(C)[C@H]2CC[C@@]1(C)C(NC(=O)C(c1c(C(=O)O)[nH]c3cc(Cl)ccc13)N(C=O)Cc1ccc(OCc3ccccc3Br)cc1)C2
Aliases
BDBM50515640 (preferred) BDBM50515640 (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:BDBM50515640 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50515640 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50515640 Open - 10.1016/j.ejmech.2019.111588 PMID: 31421630
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)[C@H]2CC[C@@]1(C)C(NC(=O)C(c1c(C(=O)O)[nH]c3cc(Cl)ccc13)N(C=O)Cc1ccc(OCc3ccccc3Br)cc1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058733/BDB058733.sdf RDKit 3D generation failed; generated from canonical SMILES by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058733/BDB058733.mol2 RDKit 3D generation failed; generated from canonical SMILES by Open Babel fallback
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058733/BDB058733.pdbqt RDKit 3D generation failed; generated from canonical SMILES by Open Babel fallback
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058733/BDB058733.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058733/BDB058733.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50515640 Ki 6 nM Very high DOI: 10.1016/j.ejmech.2019.111588
PMID: 31421630 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50515640 Ki 1950 nM Low DOI: 10.1016/j.ejmech.2019.111588
PMID: 31421630 		1