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BDBM427173

E3L017950
Internal ID: BDB017950
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017950/BDB017950.sdf
Basic Properties
Compound ID
E3L017950
Internal ID
BDB017950
Molecular formula
C34H36Cl2FNO6
Molecular weight
644.567000
Exact mass
643.190371
XLogP
7.1906
TPSA
107.3000
HBA / HBD
5 / 3
Rotatable bonds
10
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 120.00000000 nM
2 activity record(s) imported
InChIKey
QJTCYWYDSIOJFY-OYLRFEPJSA-N
SMILES
CCC(O)(c1cc(F)c2c(c1)C(=O)N([C@@H](CCC(=O)O)c1ccc(Cl)cc1)[C@@]2(OC)c1ccc(Cl)cc1)[C@H]1CC[C@H](O)CC1
Aliases
BDBM427173 (preferred) BDBM427173 (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:BDBM427173 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427173 Open - 10.7270/Q27H1N06; 10.7270/Q2XD14WT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(O)(c1cc(F)c2c(c1)C(=O)N([C@@H](CCC(=O)O)c1ccc(Cl)cc1)[C@@]2(OC)c1ccc(Cl)cc1)[C@H]1CC[C@H](O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017950/BDB017950.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017950/BDB017950.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017950/BDB017950.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017950/BDB017950.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017950/BDB017950.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427173 IC50 81000 nM Low DOI: 10.7270/Q27H1N06 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427173 IC50 120 nM Moderate DOI: 10.7270/Q2XD14WT 1