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BDBM50436122

E3L056085
Internal ID: BDB056085
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056085/BDB056085.sdf
Basic Properties
Compound ID
E3L056085
Internal ID
BDB056085
Molecular formula
C97H139N27O25S4
Molecular weight
2211.611000
Exact mass
2209.931827
XLogP
-5.2922
TPSA
845.5600
HBA / HBD
31 / 29
Rotatable bonds
36
Heavy atoms / rings
153 / 8
Activity summary
IC50 unknown 20300.00000000 nM
2 activity record(s) imported
InChIKey
PETYOLVFAQBBFE-RHIJZEKDSA-N
SMILES
CC(C)C[C@@H](NC(=O)[C@H]1CSSC[C@H]2NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)CSSC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H]3CCCN3C(=O)[C@@H](C)NC(=O)[C@@H](CCCCN)NC2=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
Aliases
BDBM50436122 (preferred) BDBM50436122 (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:BDBM50436122 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50436122 Open - 10.1016/j.bmc.2013.04.039 PMID: 23660015
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(C)C[C@@H](NC(=O)[C@H]1CSSC[C@H]2NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)CSSC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H]3CCCN3C(=O)[C@@H](C)NC(=O)[C@@H](CCCCN)NC2=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056085/BDB056085.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056085/BDB056085.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056085/BDB056085.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056085/BDB056085.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056085/BDB056085.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50436122 IC50 20300 nM Low DOI: 10.1016/j.bmc.2013.04.039
PMID: 23660015 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50436122 Kd 26500 nM Low DOI: 10.1016/j.bmc.2013.04.039
PMID: 23660015 		1