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BDBM50041086

E3L044804
Internal ID: BDB044804
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB044804/BDB044804.sdf
Basic Properties
Compound ID
E3L044804
Internal ID
BDB044804
Molecular formula
C30H26Cl2FN3O4
Molecular weight
582.459000
Exact mass
581.128440
XLogP
6.1178
TPSA
107.5300
HBA / HBD
4 / 4
Rotatable bonds
4
Heavy atoms / rings
40 / 6
Activity summary
Ki unknown 0.16000000 nM
3 activity record(s) imported
InChIKey
BIDSEXPFIMKDMF-LOLKONATSA-N
SMILES
O=C(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
Aliases
BDBM50041086 (preferred) 4-((3'R,4'S,5'R)-6''-Chloro-4'-(3-chloro-2-fluorophenyl)-2''-oxodispiro[cyclohexane-1,2'-pyrrolidine-3',3''-indoline]-5'-carboxamido)benzoic acid (source_name) BDBM50041086 (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:BDBM50041086 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50041086 Open - 10.1021/jm501541j; 10.1021/acs.jmedchem.9b00846 PMID: 25496041; 31560543
PubChem CID70677271 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044804/BDB044804.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044804/BDB044804.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044804/BDB044804.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044804/BDB044804.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044804/BDB044804.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50041086 IC50 9.5 nM Very high DOI: 10.1021/acs.jmedchem.9b00846
PMID: 31560543 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50041086 IC50 4.4 nM Very high DOI: 10.1021/jm501541j
PMID: 25496041 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50041086 Ki 0.16 nM Very high DOI: 10.1021/jm501541j
PMID: 25496041 		1