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BDBM135410

E3L005893
Internal ID: BDB005893
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005893/BDB005893.sdf
Basic Properties
Compound ID
E3L005893
Internal ID
BDB005893
Molecular formula
C30H35ClN6O3S
Molecular weight
595.169000
Exact mass
594.217988
XLogP
5.9224
TPSA
102.2400
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 122.00000000 nM
2 activity record(s) imported
InChIKey
JAZIYSMLAMDBQY-WOVHNISZSA-N
SMILES
CS(=O)(=O)Nc1cc2nc(N3CCOC[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c2c(-c2cncc(Cl)c2)n1
Aliases
BDBM135410 (preferred) BDBM135410 (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:BDBM135410 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135410 Open - 10.7270/Q29C6W3K; 10.7270/Q28G8JDZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)Nc1cc2nc(N3CCOC[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c2c(-c2cncc(Cl)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005893/BDB005893.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005893/BDB005893.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005893/BDB005893.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005893/BDB005893.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005893/BDB005893.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135410 IC50 122 nM Moderate DOI: 10.7270/Q28G8JDZ 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135410 IC50 122 nM Moderate DOI: 10.7270/Q29C6W3K 1