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BDBM143493

E3L006228
Internal ID: BDB006228
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006228/BDB006228.sdf
Basic Properties
Compound ID
E3L006228
Internal ID
BDB006228
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 6.90000000 nM
1 activity record(s) imported
InChIKey
URYVVMMWEFMDLZ-UHFFFAOYSA-N
SMILES
COc1ccncc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O
Aliases
BDBM143493 (preferred) 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(4-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143493 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143493 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143493 Open - 10.7270/Q2K35SC8
PubChem CID89601239 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccncc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006228/BDB006228.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006228/BDB006228.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006228/BDB006228.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006228/BDB006228.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006228/BDB006228.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143493 IC50 6.9 nM Very high DOI: 10.7270/Q2K35SC8 1