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BDBM50069632

E3L045306
Internal ID: BDB045306
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB045306/BDB045306.sdf
Basic Properties
Compound ID
E3L045306
Internal ID
BDB045306
Molecular formula
C34H38Cl2F2N6O2S
Molecular weight
703.687000
Exact mass
702.212207
XLogP
6.4520
TPSA
81.1400
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
47 / 7
Activity summary
IC50 unknown 2.40000000 nM
1 activity record(s) imported
InChIKey
QUYOIFDRHGZSFZ-YABFKZQLSA-N
SMILES
CC[C@@H]1CNC2(CC2)CN1C(=O)[C@@H]1C[C@@H](F)CN1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)nc3)[C@H]2c2ccc(Cl)c(F)c2)S1
Aliases
BDBM50069632 (preferred) BDBM50069632 (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:BDBM50069632 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50069632 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@@H]1CNC2(CC2)CN1C(=O)[C@@H]1C[C@@H](F)CN1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)nc3)[C@H]2c2ccc(Cl)c(F)c2)S1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045306/BDB045306.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045306/BDB045306.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045306/BDB045306.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045306/BDB045306.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045306/BDB045306.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50069632 IC50 2.4 nM Very high DOI: 10.1016/j.bmc.2015.03.069
PMID: 25882531 		1