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BDBM143452

E3L006204
Internal ID: BDB006204
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006204/BDB006204.sdf
Basic Properties
Compound ID
E3L006204
Internal ID
BDB006204
Molecular formula
C26H21Cl2FN4O2
Molecular weight
511.384000
Exact mass
510.102559
XLogP
6.5950
TPSA
60.2500
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 6.20000000 nM
2 activity record(s) imported
InChIKey
QVEOEHNRKHXHRY-UHFFFAOYSA-N
SMILES
COc1ccccc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cn1)N(c1ccc(F)c(Cl)c1)C2=O
Aliases
BDBM143452 (preferred) 5-(3-chloro-4-fluorophenyl)-4-(5-chloro-2-pyridinyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143452 (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:BDBM143452 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143452 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143452 Open - 10.7270/Q2K35SC8
PubChem CID89601517 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)cn1)N(c1ccc(F)c(Cl)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006204/BDB006204.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006204/BDB006204.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006204/BDB006204.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006204/BDB006204.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006204/BDB006204.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143452 IC50 6.2 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143452 IC50 35296 nM Low DOI: 10.7270/Q2K35SC8 1