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BDBM50554667

E3L060491
Internal ID: BDB060491
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB060491/BDB060491.sdf
Basic Properties
Compound ID
E3L060491
Internal ID
BDB060491
Molecular formula
C76H112N16O22S4
Molecular weight
1730.090000
Exact mass
1728.701993
XLogP
-2.2785
TPSA
560.0900
HBA / HBD
22 / 15
Rotatable bonds
36
Heavy atoms / rings
118 / 6
Activity summary
IC50 unknown 4900.00000000 nM
1 activity record(s) imported
InChIKey
FFHCRZFHMWKVRJ-KAUTWLPSSA-N
SMILES
CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)CN(CC(=O)N[C@H]1CCC(=O)NCCCC[C@@H](CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)NC(=O)[C@H](C)NC(=O)CN(S(=O)(=O)c2ccc3ccccc3c2)C[C@H](Cc2ccc(O)cc2)NC1=O)S(C)(=O)=O)[C@@H](C)O
Aliases
BDBM50554667 (preferred) BDBM50554667 (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:BDBM50554667 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50554667 Open - 10.1021/acs.jmedchem.0c01638 PMID: 33140956
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)CN(CC(=O)N[C@H]1CCC(=O)NCCCC[C@@H](CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)NC(=O)[C@H](C)NC(=O)CN(S(=O)(=O)c2ccc3ccccc3c2)C[C@H](Cc2ccc(O)cc2)NC1=O)S(C)(=O)=O)[C@@H](C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060491/BDB060491.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060491/BDB060491.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060491/BDB060491.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060491/BDB060491.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060491/BDB060491.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50554667 IC50 4900 nM Low DOI: 10.1021/acs.jmedchem.0c01638
PMID: 33140956 		1