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BDBM628833

E3L031501
Internal ID: BDB031501
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031501/BDB031501.sdf
Basic Properties
Compound ID
E3L031501
Internal ID
BDB031501
Molecular formula
C31H27ClFN5O4
Molecular weight
588.039000
Exact mass
587.173560
XLogP
4.1321
TPSA
124.5000
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 5.90000000 nM
1 activity record(s) imported
InChIKey
PLLUZPZNYWOMRY-YERGFUTFSA-N
SMILES
Cn1cc(C(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(C#N)cn2)C3(O[C@H]2C[C@@H](O)C2)c2ccc(Cl)cc2)cn1
Aliases
BDBM628833 (preferred) BDBM628833 (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:BDBM628833 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628833 Open - 10.7270/Q2FJ2MZX
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(C(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(C#N)cn2)C3(O[C@H]2C[C@@H](O)C2)c2ccc(Cl)cc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031501/BDB031501.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031501/BDB031501.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031501/BDB031501.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031501/BDB031501.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031501/BDB031501.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628833 IC50 5.9 nM Very high DOI: 10.7270/Q2FJ2MZX 1