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BDBM50234697

E3L049166
Internal ID: BDB049166
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049166/BDB049166.sdf
Basic Properties
Compound ID
E3L049166
Internal ID
BDB049166
Molecular formula
C30H30Cl2N6O3
Molecular weight
593.515000
Exact mass
592.175644
XLogP
6.6559
TPSA
117.9500
HBA / HBD
6 / 3
Rotatable bonds
13
Heavy atoms / rings
41 / 5
Activity summary
Ki unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
SYKXNHHLQVLQAQ-UHFFFAOYSA-N
SMILES
CCCCCNC(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)c1nnnn1Cc1ccc(OCc2ccccc2Cl)cc1
Aliases
BDBM50234697 (preferred) 6-chloro-3-[[1-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]tetrazol-5-yl]-(pentylamino)methyl]-1H-indole-2-carboxylic acid (source_name) BDBM50234697 (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:BDBM50234697 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234697 Open - 10.1016/j.ejmech.2016.11.029 PMID: 27907876
PubChem CID137638070 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCNC(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)c1nnnn1Cc1ccc(OCc2ccccc2Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049166/BDB049166.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049166/BDB049166.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049166/BDB049166.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049166/BDB049166.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049166/BDB049166.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50234697 Ki 30 nM High DOI: 10.1016/j.ejmech.2016.11.029
PMID: 27907876 		1