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BDBM135108

E3L005662
Internal ID: BDB005662
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005662/BDB005662.sdf
Basic Properties
Compound ID
E3L005662
Internal ID
BDB005662
Molecular formula
C33H36N6O3
Molecular weight
564.690000
Exact mass
564.284889
XLogP
6.1542
TPSA
102.0700
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
42 / 7
Activity summary
IC50 unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
PSDWTHAETOEQGU-ZKOMGTKCSA-N
SMILES
Cc1cccc(-c2nc(-c3noc(=O)[nH]3)cc3nc(N4CCOC[C@H]4c4ccccc4)n(C[C@H]4CC[C@H](C)CC4)c23)c1
Aliases
BDBM135108 (preferred) BDBM135108 (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:BDBM135108 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135108 Open - 10.7270/Q29C6W3K; 10.7270/Q28G8JDZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc(-c3noc(=O)[nH]3)cc3nc(N4CCOC[C@H]4c4ccccc4)n(C[C@H]4CC[C@H](C)CC4)c23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005662/BDB005662.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005662/BDB005662.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005662/BDB005662.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005662/BDB005662.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005662/BDB005662.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135108 IC50 3 nM Very high DOI: 10.7270/Q29C6W3K 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135108 IC50 3 nM Very high DOI: 10.7270/Q28G8JDZ 1