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BDBM148151

E3L006581
Internal ID: BDB006581
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006581/BDB006581.sdf
Basic Properties
Compound ID
E3L006581
Internal ID
BDB006581
Molecular formula
C34H35ClN6O2
Molecular weight
595.147000
Exact mass
594.251002
XLogP
6.9062
TPSA
88.9300
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
43 / 7
Activity summary
IC50 unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
GJEMKMSHLZKYBU-ZRLASMASSA-N
SMILES
C[C@H]1CC[C@H](Cn2c(N3CCOC[C@H]3c3ccccc3)nc3cc(-c4cccc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
Aliases
BDBM148151 (preferred) BDBM148151 (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:BDBM148151 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM148151 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(N3CCOC[C@H]3c3ccccc3)nc3cc(-c4cccc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006581/BDB006581.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006581/BDB006581.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006581/BDB006581.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006581/BDB006581.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006581/BDB006581.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM148151 IC50 70 nM High DOI: 10.7270/Q28G8JDZ 1