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BDBM43414

E3L002207
Internal ID: BDB002207
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002207/BDB002207.sdf
Basic Properties
Compound ID
E3L002207
Internal ID
BDB002207
Molecular formula
C14H14BrN7
Molecular weight
360.219000
Exact mass
359.049406
XLogP
2.4437
TPSA
81.4100
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
EC50 unknown 13350.00000000 nM
1 activity record(s) imported
InChIKey
JNLZCWHGFZEMCI-UHFFFAOYSA-N
SMILES
Cc1nn(-c2nnc(NCc3ccccc3)nn2)c(C)c1Br
Aliases
BDBM43414 (preferred) N-benzyl-N-[6-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetraazin-3-yl]amine (source_name) BDBM43414 (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:BDBM43414 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43414 Open - 10.7270/Q21J984Z
PubChem CID1046666 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(-c2nnc(NCc3ccccc3)nn2)c(C)c1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002207/BDB002207.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002207/BDB002207.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002207/BDB002207.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002207/BDB002207.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002207/BDB002207.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43414 EC50 13350 nM Low DOI: 10.7270/Q21J984Z 1