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BDBM135411

E3L005894
Internal ID: BDB005894
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005894/BDB005894.sdf
Basic Properties
Compound ID
E3L005894
Internal ID
BDB005894
Molecular formula
C25H27ClF3N9
Molecular weight
546.001000
Exact mass
545.203004
XLogP
5.6842
TPSA
101.3000
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
IC50 < 1.00000000 nM
2 activity record(s) imported
InChIKey
LXGNSQRNDPXXEN-AVYPCKFXSA-N
SMILES
C[C@H]1CC[C@H](Cn2c(N3CCC[C@H]3C(F)(F)F)nc3cc(-c4nnn[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
Aliases
BDBM135411 (preferred) BDBM135411 (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:BDBM135411 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135411 Open - 10.7270/Q29C6W3K; 10.7270/Q28G8JDZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CC[C@H](Cn2c(N3CCC[C@H]3C(F)(F)F)nc3cc(-c4nnn[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005894/BDB005894.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005894/BDB005894.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005894/BDB005894.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005894/BDB005894.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005894/BDB005894.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135411 IC50 <1 nM Very high DOI: 10.7270/Q28G8JDZ 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135411 IC50 <1 nM Very high DOI: 10.7270/Q29C6W3K 1