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BDBM143462

E3L006210
Internal ID: BDB006210
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006210/BDB006210.sdf
Basic Properties
Compound ID
E3L006210
Internal ID
BDB006210
Molecular formula
C29H24Cl2N4O2
Molecular weight
531.443000
Exact mass
530.127631
XLogP
7.9201
TPSA
51.7200
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 3.80000000 nM
2 activity record(s) imported
InChIKey
ZWEMDKNKMRHEQA-UHFFFAOYSA-N
SMILES
[C-]#[N+]c1cc(Cl)cc(N2C(=O)c3nn(-c4ccccc4OC)c(C(C)C)c3C2c2ccc(Cl)cc2C)c1
Aliases
BDBM143462 (preferred) 5-(3-chloro-5-isocyanophenyl)-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143462 (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:BDBM143462 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143462 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143462 Open - 10.7270/Q2K35SC8
PubChem CID91801038 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C-]#[N+]c1cc(Cl)cc(N2C(=O)c3nn(-c4ccccc4OC)c(C(C)C)c3C2c2ccc(Cl)cc2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006210/BDB006210.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006210/BDB006210.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006210/BDB006210.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006210/BDB006210.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006210/BDB006210.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143462 IC50 3.8 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143462 IC50 43014 nM Low DOI: 10.7270/Q2K35SC8 1