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BDBM50069629

E3L045303
Internal ID: BDB045303
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB045303/BDB045303.sdf
Basic Properties
Compound ID
E3L045303
Internal ID
BDB045303
Molecular formula
C33H37Cl2FN6O2S
Molecular weight
671.670000
Exact mass
670.205979
XLogP
6.1139
TPSA
81.1400
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
45 / 7
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
FZPRQVYQBJKIQG-KERGWKIMSA-N
SMILES
CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CCNC3(CC3)C2)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21
Aliases
BDBM50069629 (preferred) BDBM50069629 (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:BDBM50069629 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50069629 Open - 10.1016/j.bmc.2015.03.069 PMID: 25882531
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CCNC3(CC3)C2)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045303/BDB045303.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045303/BDB045303.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045303/BDB045303.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045303/BDB045303.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045303/BDB045303.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50069629 IC50 15 nM High DOI: 10.1016/j.bmc.2015.03.069
PMID: 25882531 		1