< Back to small molecule database

BDBM50237733

E3L049312
Internal ID: BDB049312
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049312/BDB049312.sdf
Basic Properties
Compound ID
E3L049312
Internal ID
BDB049312
Molecular formula
C27H30Cl2FN3O3S
Molecular weight
566.526000
Exact mass
565.136896
XLogP
5.2621
TPSA
90.4600
HBA / HBD
5 / 4
Rotatable bonds
3
Heavy atoms / rings
37 / 6
Activity summary
Ki unknown 6.50000000 nM
2 activity record(s) imported
InChIKey
NGNOTVJJIQQRHB-SFJYDWMBSA-N
SMILES
O=C(N[C@H]1CC[C@H](O)CC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)sc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM50237733 (preferred) BDBM50237733 (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:BDBM50237733 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50237733 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 O=C(N[C@H]1CC[C@H](O)CC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)sc32)[C@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049312/BDB049312.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049312/BDB049312.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049312/BDB049312.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049312/BDB049312.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049312/BDB049312.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237733 IC50 31 nM High DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237733 Ki 6.5 nM Very high DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1