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BDBM50237757

E3L049336
Internal ID: BDB049336
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049336/BDB049336.sdf
Basic Properties
Compound ID
E3L049336
Internal ID
BDB049336
Molecular formula
C31H29Cl2FN4O4
Molecular weight
611.501000
Exact mass
610.154989
XLogP
5.5271
TPSA
122.5500
HBA / HBD
5 / 4
Rotatable bonds
5
Heavy atoms / rings
42 / 6
Activity summary
Ki unknown 2.20000000 nM
2 activity record(s) imported
InChIKey
UHIQBNVSXIUHNI-UZXRVZLOSA-N
SMILES
COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM50237757 (preferred) BDBM50237757 (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:BDBM50237757 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50237757 Open - 10.1021/acs.jmedchem.6b01665 PMID: 28339198
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1NC2(CCCCC2)[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/BDB049336/BDB049336.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049336/BDB049336.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049336/BDB049336.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049336/BDB049336.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049336/BDB049336.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237757 IC50 14 nM High DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237757 Ki 2.2 nM Very high DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1