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BDBM135217

E3L005751
Internal ID: BDB005751
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005751/BDB005751.sdf
Basic Properties
Compound ID
E3L005751
Internal ID
BDB005751
Molecular formula
C27H34ClN7O3
Molecular weight
540.068000
Exact mass
539.241166
XLogP
5.1791
TPSA
114.9600
HBA / HBD
8 / 1
Rotatable bonds
10
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 9.00000000 nM
2 activity record(s) imported
InChIKey
LMOAHONEICTKPQ-IYARVYRRSA-N
SMILES
CCCN(CCOC)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1
Aliases
BDBM135217 (preferred) BDBM135217 (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:BDBM135217 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135217 Open - 10.7270/Q29C6W3K; 10.7270/Q28G8JDZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN(CCOC)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005751/BDB005751.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005751/BDB005751.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005751/BDB005751.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005751/BDB005751.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005751/BDB005751.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135217 IC50 9 nM Very high DOI: 10.7270/Q28G8JDZ 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135217 IC50 9 nM Very high DOI: 10.7270/Q29C6W3K 1