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BDBM143463

E3L006211
Internal ID: BDB006211
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006211/BDB006211.sdf
Basic Properties
Compound ID
E3L006211
Internal ID
BDB006211
Molecular formula
C29H26Cl2N4O3
Molecular weight
549.458000
Exact mass
548.138196
XLogP
6.4682
TPSA
90.4500
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 2.10000000 nM
2 activity record(s) imported
InChIKey
PSDOESHRXCBYKA-UHFFFAOYSA-N
SMILES
COc1ccccc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)cc(C(N)=O)c1)C2=O
Aliases
BDBM143463 (preferred) 3-Chloro-5-[4-(4-chloro-2-methyl-phenyl)-3-isopropyl-2-(2-methoxy-phenyl)-6-oxo-2,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-5-yl]-benzamide (source_name) BDBM143463 (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:BDBM143463 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143463 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143463 Open - 10.7270/Q2K35SC8
PubChem CID89601754 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)cc1C)N(c1cc(Cl)cc(C(N)=O)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006211/BDB006211.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006211/BDB006211.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006211/BDB006211.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006211/BDB006211.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006211/BDB006211.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143463 IC50 2.1 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143463 IC50 1164 nM Low DOI: 10.7270/Q2K35SC8 1