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BDBM143431

E3L006187
Internal ID: BDB006187
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006187/BDB006187.sdf
Basic Properties
Compound ID
E3L006187
Internal ID
BDB006187
Molecular formula
C29H23Cl2FN4O
Molecular weight
533.434000
Exact mass
532.123295
XLogP
7.6799
TPSA
61.9200
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 3.20000000 nM
2 activity record(s) imported
InChIKey
VCGVUTSFODIAFH-UHFFFAOYSA-N
SMILES
Cc1cc(Cl)ccc1C1c2c(nn(-c3ccc(C#N)cc3C)c2C(C)C)C(=O)N1c1cccc(Cl)c1F
Aliases
BDBM143431 (preferred) 4-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-3-methylbenzonitrile (source_name) BDBM143431 (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:BDBM143431 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143431 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143431 Open - 10.7270/Q2K35SC8
PubChem CID89601188 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)ccc1C1c2c(nn(-c3ccc(C#N)cc3C)c2C(C)C)C(=O)N1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006187/BDB006187.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006187/BDB006187.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006187/BDB006187.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006187/BDB006187.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006187/BDB006187.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143431 IC50 3.2 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143431 IC50 2116 nM Low DOI: 10.7270/Q2K35SC8 1