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BDBM58130

E3L003026
Internal ID: BDB003026
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q99728
Structure
/e3_file/ligand_db/generated/BDB003026/BDB003026.sdf
Basic Properties
Compound ID
E3L003026
Internal ID
BDB003026
Molecular formula
C19H18N4O2
Molecular weight
334.379000
Exact mass
334.142976
XLogP
4.7081
TPSA
90.9600
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 5350.00000000 nM
2 activity record(s) imported
InChIKey
MFHDZZQMIKLPRY-UHFFFAOYSA-N
SMILES
Cc1cc(N=NC(C)c2ccccc2O)nc(-c2ccccc2O)n1
Aliases
BDBM58130 (preferred) (6E)-6-[6-methyl-4-[2-[(1E)-1-(6-oxidanylidenecyclohexa-2,4-dien-1-ylidene)ethyl]hydrazinyl]-1H-pyrimidin-2-ylidene]cyclohexa-2,4-dien-1-one (source_name) BDBM58130 (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:BDBM58130 medium
; target=Protein Mdm4
Q99728 BARD1
BRCA1-associated RING domain protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM58130 medium
; target=BRCA1-associated RING domain protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM58130 Open - 10.7270/Q2PG1Q6D; 10.7270/Q2DZ06SS
PubChem CID136664507 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N=NC(C)c2ccccc2O)nc(-c2ccccc2O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003026/BDB003026.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003026/BDB003026.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003026/BDB003026.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003026/BDB003026.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003026/BDB003026.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
BRCA1-associated RING domain protein 1
Q99728
E3 ligase component 		BindingDB:BDBM58130 IC50 5350 nM Low DOI: 10.7270/Q2DZ06SS 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM58130 IC50 6710 nM Low DOI: 10.7270/Q2PG1Q6D 1