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BDBM50299823

E3L051447
Internal ID: BDB051447
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB051447/BDB051447.sdf
Basic Properties
Compound ID
E3L051447
Internal ID
BDB051447
Molecular formula
C24H16Br2N4O
Molecular weight
536.227000
Exact mass
533.969085
XLogP
6.2768
TPSA
52.3000
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
31 / 6
Activity summary
Ki unknown 1230.00000000 nM
2 activity record(s) imported
InChIKey
QPXRCZHBVPKXPC-XGELLPRESA-N
SMILES
Brc1ccc([C@H]2Oc3ccccc3C3=Nc4ncnn4[C@@H](c4ccc(Br)cc4)C32)cc1
Aliases
BDBM50299823 (preferred) (6R,7S)-6,7-bis(4-bromophenyl)-7,12-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine (source_name) BDBM50299823 (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:BDBM50299823 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50299823 Open - 10.1016/j.bmc.2012.06.020; 10.1021/jm900681h PMID: 22789708; 19856920
PubChem CID91934128 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Brc1ccc([C@H]2Oc3ccccc3C3=Nc4ncnn4[C@@H](c4ccc(Br)cc4)C32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051447/BDB051447.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051447/BDB051447.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051447/BDB051447.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051447/BDB051447.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051447/BDB051447.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50299823 IC50 >50000 nM Low DOI: 10.1021/jm900681h
PMID: 19856920 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50299823 Ki 1230 nM Low DOI: 10.1016/j.bmc.2012.06.020
PMID: 22789708 		1