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BDBM50590814

E3L061950
Internal ID: BDB061950
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB061950/BDB061950.sdf
Basic Properties
Compound ID
E3L061950
Internal ID
BDB061950
Molecular formula
C36H35ClN6O7
Molecular weight
699.164000
Exact mass
698.225575
XLogP
4.8515
TPSA
187.4900
HBA / HBD
7 / 4
Rotatable bonds
8
Heavy atoms / rings
50 / 6
Activity summary
Kd unknown 6.00000000 nM
4 activity record(s) imported
InChIKey
OVNGEJRHHJULAD-AJQTZOPKSA-N
SMILES
CC(C)(C)Oc1cc(C(=O)CC(N)=O)ccc1C1=N[C@@H](c2ccc(C(=O)O)cc2)[C@@H](c2c[nH]c3ccc(Cl)cc23)N1C(=O)N1CCNC(=O)C1
Aliases
BDBM50590814 (preferred) BDBM50590814 (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:BDBM50590814 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50590814 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50590814 Open - 10.7270/Q29C72CM; 10.7270/Q2V69PP3 PMID: 35961068; 35420431
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)Oc1cc(C(=O)CC(N)=O)ccc1C1=N[C@@H](c2ccc(C(=O)O)cc2)[C@@H](c2c[nH]c3ccc(Cl)cc23)N1C(=O)N1CCNC(=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061950/BDB061950.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061950/BDB061950.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061950/BDB061950.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061950/BDB061950.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061950/BDB061950.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50590814 IC50 6 nM Very high DOI: 10.7270/Q29C72CM
PMID: 35961068 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50590814 Kd 6 nM Very high DOI: 10.7270/Q2V69PP3
PMID: 35420431 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50590814 IC50 27 nM High DOI: 10.7270/Q29C72CM
PMID: 35961068 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50590814 Kd 27 nM High DOI: 10.7270/Q2V69PP3
PMID: 35420431 		1