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BDBM50234690

E3L049159
Internal ID: BDB049159
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049159/BDB049159.sdf
Basic Properties
Compound ID
E3L049159
Internal ID
BDB049159
Molecular formula
C34H32BrClN6O3
Molecular weight
688.026000
Exact mass
686.140779
XLogP
7.3404
TPSA
117.9500
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
45 / 9
Activity summary
Ki unknown 1640.00000000 nM
1 activity record(s) imported
InChIKey
FCUZENQVKLSHDD-UHFFFAOYSA-N
SMILES
O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NC1C2CC3CC(C2)CC1C3)c1nnnn1-c1ccc(OCc2ccccc2Br)cc1
Aliases
BDBM50234690 (preferred) 3-[(2-adamantylamino)-[1-[4-[(2-bromophenyl)methoxy]phenyl]tetrazol-5-yl]methyl]-6-chloro-1H-indole-2-carboxylic acid (source_name) BDBM50234690 (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:BDBM50234690 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234690 Open - 10.1016/j.ejmech.2016.11.029 PMID: 27907876
PubChem CID137642157 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(NC1C2CC3CC(C2)CC1C3)c1nnnn1-c1ccc(OCc2ccccc2Br)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049159/BDB049159.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049159/BDB049159.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049159/BDB049159.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049159/BDB049159.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049159/BDB049159.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50234690 Ki 1640 nM Low DOI: 10.1016/j.ejmech.2016.11.029
PMID: 27907876 		1