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BDBM50237745

E3L049324
Internal ID: BDB049324
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049324/BDB049324.sdf
Basic Properties
Compound ID
E3L049324
Internal ID
BDB049324
Molecular formula
C31H36Cl2FN3O3
Molecular weight
588.551000
Exact mass
587.211776
XLogP
5.8367
TPSA
90.4600
HBA / HBD
4 / 4
Rotatable bonds
3
Heavy atoms / rings
40 / 6
Activity summary
Ki < 1.00000000 nM
2 activity record(s) imported
InChIKey
XYVIMIHFMVWPSL-HRXTXRLQSA-N
SMILES
CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@H]1CC[C@H](O)CC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
Aliases
BDBM50237745 (preferred) BDBM50237745 (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:BDBM50237745 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50237745 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 CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@H]1CC[C@H](O)CC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049324/BDB049324.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049324/BDB049324.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049324/BDB049324.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049324/BDB049324.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049324/BDB049324.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237745 IC50 6.5 nM Very high DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237745 Ki <1 nM Very high DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1