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BDBM50339400

E3L053095
Internal ID: BDB053095
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053095/BDB053095.sdf
Basic Properties
Compound ID
E3L053095
Internal ID
BDB053095
Molecular formula
C26H20Br2N4O
Molecular weight
564.281000
Exact mass
562.000385
XLogP
6.6957
TPSA
43.1800
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 16000.00000000 nM
1 activity record(s) imported
InChIKey
YVBPVLXAHZCKBM-UKILVPOCSA-N
SMILES
Cc1ccc2c(c1)C1=C([C@H](c3ccc(Br)cc3)n3ncnc3N1C)[C@@H](c1ccc(Br)cc1)O2
Aliases
BDBM50339400 (preferred) (9R,11S)-9,11-bis(4-bromophenyl)-4,17-dimethyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (source_name) BDBM50339400 (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:BDBM50339400 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339400 Open - 10.1021/jm1011929 PMID: 21314128
PubChem CID44549891 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(c1)C1=C([C@H](c3ccc(Br)cc3)n3ncnc3N1C)[C@@H](c1ccc(Br)cc1)O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053095/BDB053095.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053095/BDB053095.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053095/BDB053095.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053095/BDB053095.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053095/BDB053095.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339400 IC50 16000 nM Low DOI: 10.1021/jm1011929
PMID: 21314128 		1