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BDBM143477

E3L006222
Internal ID: BDB006222
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006222/BDB006222.sdf
Basic Properties
Compound ID
E3L006222
Internal ID
BDB006222
Molecular formula
C30H31Cl2N5O3
Molecular weight
580.516000
Exact mass
579.180395
XLogP
5.7842
TPSA
72.6000
HBA / HBD
5 / 0
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 1.77300000 nM
3 activity record(s) imported
InChIKey
IFRLFSYFJZFISV-UHFFFAOYSA-N
SMILES
COc1ccccc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(CCN(C)C)c1)C2=O
Aliases
BDBM143477 (preferred) 5-[5-chloro-1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]-4-(4-chlorophenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143477 (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:BDBM143477 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143477 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143477 Open - 10.7270/Q2K35SC8
PubChem CID89601599 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(CCN(C)C)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006222/BDB006222.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006222/BDB006222.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006222/BDB006222.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006222/BDB006222.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006222/BDB006222.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143477 IC50 3.8 nM Very high DOI: 10.7270/Q2K35SC8 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143477 IC50 1.773 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143477 IC50 5778 nM Low DOI: 10.7270/Q2K35SC8 1