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BDBM50646926

E3L065164
Internal ID: BDB065164
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB065164/BDB065164.sdf
Basic Properties
Compound ID
E3L065164
Internal ID
BDB065164
Molecular formula
C38H26Cl2N6O3
Molecular weight
685.571000
Exact mass
684.144344
XLogP
7.9978
TPSA
111.8500
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
49 / 8
Activity summary
IC50 unknown 30.00000000 nM
2 activity record(s) imported
InChIKey
MMVJKWGROZJXQD-UVNLRBHVSA-N
SMILES
O=C(Nc1cccc(-n2ccc(-c3ccccc3)n2)c1)C1=NN(c2ccc(Cl)cc2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(O)c1
Aliases
BDBM50646926 (preferred) (3R,4'R)-6-chloro-1'-(4-chlorophenyl)-4'-(3-hydroxyphenyl)-2-oxo-N-[3-(3-phenylpyrazol-1-yl)phenyl]spiro[1H-indole-3,5'-4H-pyrazole]-3'-carboxamide (source_name) BDBM50646926 (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:BDBM50646926 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50646926 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646926 Open - 10.7270/Q2TF032P PMID: 39185935
PubChem CID170903112 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc(-n2ccc(-c3ccccc3)n2)c1)C1=NN(c2ccc(Cl)cc2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065164/BDB065164.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065164/BDB065164.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065164/BDB065164.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065164/BDB065164.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065164/BDB065164.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50646926 IC50 30 nM High DOI: 10.7270/Q2TF032P
PMID: 39185935 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50646926 IC50 200 nM Moderate DOI: 10.7270/Q2TF032P
PMID: 39185935 		1