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BDBM148145

E3L006575
Internal ID: BDB006575
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006575/BDB006575.sdf
Basic Properties
Compound ID
E3L006575
Internal ID
BDB006575
Molecular formula
C36H39ClN8O5
Molecular weight
699.212000
Exact mass
698.273194
XLogP
5.9326
TPSA
144.5000
HBA / HBD
10 / 1
Rotatable bonds
7
Heavy atoms / rings
50 / 8
Activity summary
IC50 unknown 250.00000000 nM
1 activity record(s) imported
InChIKey
JIOKQGPNZGDGSQ-IIJZBOQJSA-N
SMILES
C[C@H]1CC[C@H](Cn2c(N3CCO[C@@H]4CN(C(=O)OCc5ccccc5)CC[C@H]43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
Aliases
BDBM148145 (preferred) BDBM148145 (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:BDBM148145 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM148145 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(C(=O)OCc5ccccc5)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/BDB006575/BDB006575.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006575/BDB006575.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006575/BDB006575.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006575/BDB006575.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006575/BDB006575.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM148145 IC50 250 nM Moderate DOI: 10.7270/Q28G8JDZ 1