< Back to small molecule database

BDBM135434

E3L005914
Internal ID: BDB005914
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005914/BDB005914.sdf
Basic Properties
Compound ID
E3L005914
Internal ID
BDB005914
Molecular formula
C29H34ClN7O3
Molecular weight
564.090000
Exact mass
563.241166
XLogP
5.3824
TPSA
114.9600
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
40 / 7
Activity summary
IC50 unknown 33.00000000 nM
2 activity record(s) imported
InChIKey
GCUZIVVOLGZZOV-KVOAMPFWSA-N
SMILES
Cc1ncc(Cl)cc1-c1nc(-c2noc(=O)[nH]2)cc2nc(N3CCO[C@H]4CCC[C@@H]43)n(C[C@H]3CC[C@H](C)CC3)c12
Aliases
BDBM135434 (preferred) BDBM135434 (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:BDBM135434 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135434 Open - 10.7270/Q29C6W3K; 10.7270/Q28G8JDZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncc(Cl)cc1-c1nc(-c2noc(=O)[nH]2)cc2nc(N3CCO[C@H]4CCC[C@@H]43)n(C[C@H]3CC[C@H](C)CC3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005914/BDB005914.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005914/BDB005914.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005914/BDB005914.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005914/BDB005914.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005914/BDB005914.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135434 IC50 33 nM High DOI: 10.7270/Q28G8JDZ 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135434 IC50 33 nM High DOI: 10.7270/Q29C6W3K 1