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BDBM148147

E3L006577
Internal ID: BDB006577
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006577/BDB006577.sdf
Basic Properties
Compound ID
E3L006577
Internal ID
BDB006577
Molecular formula
C35H39ClN8O3
Molecular weight
655.203000
Exact mass
654.283365
XLogP
5.7960
TPSA
118.2000
HBA / HBD
9 / 1
Rotatable bonds
7
Heavy atoms / rings
47 / 8
Activity summary
IC50 unknown 129.00000000 nM
1 activity record(s) imported
InChIKey
PDFUVLMSDRPILV-FHMYSUAKSA-N
SMILES
C[C@H]1CC[C@H](Cn2c(N3CCO[C@@H]4CN(Cc5ccccc5)CC[C@H]43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
Aliases
BDBM148147 (preferred) BDBM148147 (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:BDBM148147 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM148147 Open - 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(N3CCO[C@@H]4CN(Cc5ccccc5)CC[C@H]43)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/BDB006577/BDB006577.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006577/BDB006577.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006577/BDB006577.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006577/BDB006577.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006577/BDB006577.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM148147 IC50 129 nM Moderate DOI: 10.7270/Q28G8JDZ 1