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BDBM50234693

E3L049162
Internal ID: BDB049162
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049162/BDB049162.sdf
Basic Properties
Compound ID
E3L049162
Internal ID
BDB049162
Molecular formula
C27H31ClN6O2
Molecular weight
507.038000
Exact mass
506.219702
XLogP
5.8779
TPSA
108.7200
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
Ki unknown 640.00000000 nM
1 activity record(s) imported
InChIKey
YNOYOVAHFMDVDF-UHFFFAOYSA-N
SMILES
CC(C)c1ccc(-n2nnnc2C(NCC2CCCCC2)c2c(C(=O)O)[nH]c3cc(Cl)ccc23)cc1
Aliases
BDBM50234693 (preferred) 6-chloro-3-[(cyclohexylmethylamino)-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]methyl]-1H-indole-2-carboxylic acid (source_name) BDBM50234693 (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:BDBM50234693 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234693 Open - 10.1016/j.ejmech.2016.11.029 PMID: 27907876
PubChem CID137645566 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc(-n2nnnc2C(NCC2CCCCC2)c2c(C(=O)O)[nH]c3cc(Cl)ccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049162/BDB049162.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049162/BDB049162.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049162/BDB049162.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049162/BDB049162.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049162/BDB049162.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50234693 Ki 640 nM Moderate DOI: 10.1016/j.ejmech.2016.11.029
PMID: 27907876 		1