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BDBM119739

E3L005195
Internal ID: BDB005195
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005195/BDB005195.sdf
Basic Properties
Compound ID
E3L005195
Internal ID
BDB005195
Molecular formula
C29H33Cl2F2N3O3
Molecular weight
580.503000
Exact mass
579.186704
XLogP
5.4416
TPSA
90.4600
HBA / HBD
4 / 4
Rotatable bonds
4
Heavy atoms / rings
39 / 5
Activity summary
IC50 < 100.00000000 nM
4 activity record(s) imported
InChIKey
ZGYJDQYOIFAXED-DJJHDAFRSA-N
SMILES
CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)c(F)cc12
Aliases
BDBM119739 (preferred) BDBM119739 (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:BDBM119739 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM119739 Open - 10.7270/Q27S7MD6; 10.7270/Q2DF6Q0S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)c(F)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005195/BDB005195.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005195/BDB005195.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005195/BDB005195.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005195/BDB005195.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005195/BDB005195.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM119739 IC50 260 nM Moderate DOI: 10.7270/Q27S7MD6 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM119739 IC50 309 nM Moderate DOI: 10.7270/Q27S7MD6 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM119739 IC50 <100 nM High DOI: 10.7270/Q2DF6Q0S 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM119739 IC50 35400 nM Low DOI: 10.7270/Q27S7MD6 1