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BDBM143417

E3L006173
Internal ID: BDB006173
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006173/BDB006173.sdf
Basic Properties
Compound ID
E3L006173
Internal ID
BDB006173
Molecular formula
C27H22ClF2N3O2
Molecular weight
493.941000
Exact mass
493.136861
XLogP
6.6857
TPSA
47.3600
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 6.70000000 nM
2 activity record(s) imported
InChIKey
NTMPRZKGDGPMFD-UHFFFAOYSA-N
SMILES
COc1ccccc1-n1nc2c(c1C(C)C)C(c1ccc(F)cc1)N(c1cccc(Cl)c1F)C2=O
Aliases
BDBM143417 (preferred) 5-(3-chloro-2-fluorophenyl)-4-(4-fluorophenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143417 (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:BDBM143417 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143417 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143417 Open - 10.7270/Q2K35SC8
PubChem CID89601180 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(F)cc1)N(c1cccc(Cl)c1F)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006173/BDB006173.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006173/BDB006173.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006173/BDB006173.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006173/BDB006173.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006173/BDB006173.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143417 IC50 6.7 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143417 IC50 2274 nM Low DOI: 10.7270/Q2K35SC8 1