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BDBM135336

E3L005841
Internal ID: BDB005841
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005841/BDB005841.sdf
Basic Properties
Compound ID
E3L005841
Internal ID
BDB005841
Molecular formula
C26H28ClF3N6O3
Molecular weight
564.996000
Exact mass
564.186351
XLogP
6.3463
TPSA
111.7200
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 2.00000000 nM
6 activity record(s) imported
InChIKey
HQEBCJURYXMCIC-LEWLWEGZSA-N
SMILES
CCC(OCC(F)(F)F)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1
Aliases
BDBM135336 (preferred) BDBM135336 (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:BDBM135336 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135336 Open - 10.7270/Q29C6W3K; 10.7270/Q28G8JDZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(OCC(F)(F)F)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005841/BDB005841.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005841/BDB005841.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005841/BDB005841.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005841/BDB005841.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005841/BDB005841.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135336 IC50 2 nM Very high DOI: 10.7270/Q28G8JDZ 2 source records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135336 IC50 2 nM Very high DOI: 10.7270/Q29C6W3K 2 source records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135336 IC50 5 nM Very high DOI: 10.7270/Q29C6W3K 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135336 IC50 5 nM Very high DOI: 10.7270/Q28G8JDZ 1