< Back to small molecule database

BDBM50234685

E3L049154
Internal ID: BDB049154
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049154/BDB049154.sdf
Basic Properties
Compound ID
E3L049154
Internal ID
BDB049154
Molecular formula
C29H28BrClN6O3
Molecular weight
623.939000
Exact mass
622.109479
XLogP
6.7059
TPSA
117.9500
HBA / HBD
6 / 3
Rotatable bonds
12
Heavy atoms / rings
40 / 5
Activity summary
Ki unknown 860.00000000 nM
1 activity record(s) imported
InChIKey
PDHIXESMZKXDQO-UHFFFAOYSA-N
SMILES
CCCCCNC(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)c1nnnn1-c1ccc(OCc2ccc(Br)cc2)cc1
Aliases
BDBM50234685 (preferred) 3-[[1-[4-[(4-bromophenyl)methoxy]phenyl]tetrazol-5-yl]-(pentylamino)methyl]-6-chloro-1H-indole-2-carboxylic acid (source_name) BDBM50234685 (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:BDBM50234685 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234685 Open - 10.1016/j.ejmech.2016.11.029 PMID: 27907876
PubChem CID137642818 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)c1nnnn1-c1ccc(OCc2ccc(Br)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049154/BDB049154.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049154/BDB049154.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049154/BDB049154.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049154/BDB049154.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049154/BDB049154.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50234685 Ki 860 nM Moderate DOI: 10.1016/j.ejmech.2016.11.029
PMID: 27907876 		1