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BDBM50554666

E3L060490
Internal ID: BDB060490
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB060490/BDB060490.sdf
Basic Properties
Compound ID
E3L060490
Internal ID
BDB060490
Molecular formula
C81H117N15O22S4
Molecular weight
1781.178000
Exact mass
1779.738044
XLogP
-1.1469
TPSA
544.3000
HBA / HBD
22 / 14
Rotatable bonds
39
Heavy atoms / rings
122 / 6
Activity summary
IC50 unknown 9400.00000000 nM
1 activity record(s) imported
InChIKey
XZMPHBVYLCJSDF-VHVFXXNYSA-N
SMILES
CC(C)C[C@H](NC(=O)CN(C[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)CN(C[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCc2ccccc2)[C@@H](C)O)S(C)(=O)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)CN(S(=O)(=O)c2ccc3ccccc3c2)CC(=O)N[C@@H](C)C(=O)N1)S(=O)(=O)CC(C)C)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O
Aliases
BDBM50554666 (preferred) BDBM50554666 (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:BDBM50554666 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50554666 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(C)C[C@H](NC(=O)CN(C[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)CN(C[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCc2ccccc2)[C@@H](C)O)S(C)(=O)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)CN(S(=O)(=O)c2ccc3ccccc3c2)CC(=O)N[C@@H](C)C(=O)N1)S(=O)(=O)CC(C)C)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060490/BDB060490.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060490/BDB060490.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060490/BDB060490.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060490/BDB060490.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060490/BDB060490.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50554666 IC50 9400 nM Low DOI: 10.1021/acs.jmedchem.0c01638
PMID: 33140956 		1