< Back to small molecule database

BDBM50234669

E3L049138
Internal ID: BDB049138
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049138/BDB049138.sdf
Basic Properties
Compound ID
E3L049138
Internal ID
BDB049138
Molecular formula
C25H26Cl2N6O2
Molecular weight
513.429000
Exact mass
512.149429
XLogP
5.4670
TPSA
108.7200
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
Ki unknown 60.00000000 nM
1 activity record(s) imported
InChIKey
CQGKMCOGFBQJTG-UHFFFAOYSA-N
SMILES
O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NCC1CCCCC1)c1nnnn1Cc1ccc(Cl)cc1
Aliases
BDBM50234669 (preferred) 6-chloro-3-[[1-[(4-chlorophenyl)methyl]tetrazol-5-yl]-(cyclohexylmethylamino)methyl]-1H-indole-2-carboxylic acid (source_name) BDBM50234669 (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:BDBM50234669 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234669 Open - 10.1016/j.ejmech.2016.11.029 PMID: 27907876
PubChem CID137639702 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NCC1CCCCC1)c1nnnn1Cc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049138/BDB049138.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049138/BDB049138.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049138/BDB049138.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049138/BDB049138.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049138/BDB049138.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50234669 Ki 60 nM High DOI: 10.1016/j.ejmech.2016.11.029
PMID: 27907876 		1