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BDBM79636

E3L003540
Internal ID: BDB003540
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q99728
Structure
/e3_file/ligand_db/generated/BDB003540/BDB003540.sdf
Basic Properties
Compound ID
E3L003540
Internal ID
BDB003540
Molecular formula
C26H23N5O3
Molecular weight
453.502000
Exact mass
453.180090
XLogP
3.0509
TPSA
105.3900
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 3680.00000000 nM
2 activity record(s) imported
InChIKey
GPJDGMZWJIARFI-UHFFFAOYSA-N
SMILES
Cc1cccn2c(=O)c3cc(C(=O)NCCc4ccccc4)c(=N)n(Cc4ccco4)c3nc12
Aliases
BDBM79636 (preferred) 1-Furan-2-ylmethyl-2-imino-8-methyl-10-oxo-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid phenethyl-amide (source_name) BDBM79636 (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:BDBM79636 medium
; target=Protein Mdm4
Q99728 BARD1
BRCA1-associated RING domain protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM79636 medium
; target=BRCA1-associated RING domain protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79636 Open - 10.7270/Q2PG1Q6D; 10.7270/Q2DZ06SS
PubChem CID1077343 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccn2c(=O)c3cc(C(=O)NCCc4ccccc4)c(=N)n(Cc4ccco4)c3nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003540/BDB003540.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003540/BDB003540.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003540/BDB003540.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003540/BDB003540.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003540/BDB003540.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
BRCA1-associated RING domain protein 1
Q99728
E3 ligase component 		BindingDB:BDBM79636 IC50 4130 nM Low DOI: 10.7270/Q2DZ06SS 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM79636 IC50 3680 nM Low DOI: 10.7270/Q2PG1Q6D 1