< Back to small molecule database

BDBM143461

E3L006209
Internal ID: BDB006209
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006209/BDB006209.sdf
Basic Properties
Compound ID
E3L006209
Internal ID
BDB006209
Molecular formula
C36H39Cl2N5O3
Molecular weight
660.646000
Exact mass
659.242995
XLogP
7.5033
TPSA
79.7000
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
46 / 6
Activity summary
IC50 unknown 0.23800000 nM
3 activity record(s) imported
InChIKey
YVYATCZGDDDVSH-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)NCCN2CCCC2)cc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
Aliases
BDBM143461 (preferred) 3-[4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-4-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide (source_name) BDBM143461 (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:BDBM143461 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143461 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143461 Open - 10.7270/Q2K35SC8
PubChem CID89602004 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)NCCN2CCCC2)cc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006209/BDB006209.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006209/BDB006209.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006209/BDB006209.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006209/BDB006209.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006209/BDB006209.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143461 IC50 1.8 nM Very high DOI: 10.7270/Q2K35SC8 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143461 IC50 0.238 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143461 IC50 193 nM Moderate DOI: 10.7270/Q2K35SC8 1