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BDBM129835

E3L005341
Internal ID: BDB005341
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005341/BDB005341.sdf
Basic Properties
Compound ID
E3L005341
Internal ID
BDB005341
Molecular formula
C28H27Cl2FN6O3
Molecular weight
585.467000
Exact mass
584.150572
XLogP
5.5538
TPSA
96.6100
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.70000000 nM
1 activity record(s) imported
InChIKey
NOWVGTXXMRRIRK-UHFFFAOYSA-N
SMILES
COc1cnc(N(C)CCO)nc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O
Aliases
BDBM129835 (preferred) 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM129835 (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:BDBM129835 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129835 Open - 10.7270/Q29P309G
PubChem CID86766929 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(N(C)CCO)nc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005341/BDB005341.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005341/BDB005341.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005341/BDB005341.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005341/BDB005341.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005341/BDB005341.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129835 IC50 0.7 nM Very high DOI: 10.7270/Q29P309G 1