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BDBM50500864

E3L057992
Internal ID: BDB057992
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB057992/BDB057992.sdf
Basic Properties
Compound ID
E3L057992
Internal ID
BDB057992
Molecular formula
C36H35N3O6
Molecular weight
605.691000
Exact mass
605.252586
XLogP
7.9449
TPSA
100.9100
HBA / HBD
7 / 1
Rotatable bonds
11
Heavy atoms / rings
45 / 5
Activity summary
Ki unknown 4280.00000000 nM
1 activity record(s) imported
InChIKey
DYUSLCVTUPNKTB-UHFFFAOYSA-N
SMILES
COC(=O)c1nn(-c2ccc(Oc3ccccc3)cc2)c(-c2ccc(OC(C)C)cc2)c1NC(=O)c1ccc(OC(C)C)cc1
Aliases
BDBM50500864 (preferred) Methyl 1-(4-phenoxyphenyl)-4-[(4-propan-2-yloxybenzoyl)amino]-5-(4-propan-2-yloxyphenyl)pyrazole-3-carboxylate (source_name) BDBM50500864 (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:BDBM50500864 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50500864 Open - 10.1021/acs.jmedchem.5b01913 PMID: 26982372
PubChem CID127046869 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1nn(-c2ccc(Oc3ccccc3)cc2)c(-c2ccc(OC(C)C)cc2)c1NC(=O)c1ccc(OC(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057992/BDB057992.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057992/BDB057992.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057992/BDB057992.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057992/BDB057992.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057992/BDB057992.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50500864 Ki 4280 nM Low DOI: 10.1021/acs.jmedchem.5b01913
PMID: 26982372 		1