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BDBM79083

E3L003492
Internal ID: BDB003492
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q99728
Structure
/e3_file/ligand_db/generated/BDB003492/BDB003492.sdf
Basic Properties
Compound ID
E3L003492
Internal ID
BDB003492
Molecular formula
C28H39N7O3
Molecular weight
521.666000
Exact mass
521.311438
XLogP
2.3316
TPSA
97.0000
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 9380.00000000 nM
2 activity record(s) imported
InChIKey
FKZFFDBDALLXPR-UHFFFAOYSA-N
SMILES
COc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCC(N5CCCCC5)CC4)nc(C)n3n2)cc1
Aliases
BDBM79083 (preferred) 2-[4-keto-2-(4-methoxyphenyl)-7-methyl-pyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-piperidinopiperidino)propyl]acetamide (source_name) BDBM79083 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM79083 medium
; target=Protein Mdm4
Q99728 BARD1
BRCA1-associated RING domain protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM79083 medium
; target=BRCA1-associated RING domain protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79083 Open - 10.7270/Q2PG1Q6D; 10.7270/Q2DZ06SS
PubChem CID20953769 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCC(N5CCCCC5)CC4)nc(C)n3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003492/BDB003492.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003492/BDB003492.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003492/BDB003492.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003492/BDB003492.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003492/BDB003492.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
BRCA1-associated RING domain protein 1
Q99728
E3 ligase component 		BindingDB:BDBM79083 IC50 10600 nM Low DOI: 10.7270/Q2DZ06SS 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM79083 IC50 9380 nM Low DOI: 10.7270/Q2PG1Q6D 1