< Back to small molecule database

BDBM135364

E3L005856
Internal ID: BDB005856
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005856/BDB005856.sdf
Basic Properties
Compound ID
E3L005856
Internal ID
BDB005856
Molecular formula
C29H27ClF3N7O3
Molecular weight
614.028000
Exact mass
613.181600
XLogP
6.3796
TPSA
124.6100
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
OPRJNYQHESDBBD-MLHGEARCSA-N
SMILES
C[C@H]1CC[C@H](Cn2c(C(OCC(F)(F)F)c3ccccn3)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
Aliases
BDBM135364 (preferred) BDBM135364 (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:BDBM135364 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135364 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(C(OCC(F)(F)F)c3ccccn3)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005856/BDB005856.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005856/BDB005856.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005856/BDB005856.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005856/BDB005856.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005856/BDB005856.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135364 IC50 3 nM Very high DOI: 10.7270/Q29C6W3K 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135364 IC50 3 nM Very high DOI: 10.7270/Q28G8JDZ 1