< Back to small molecule database

BDBM50433564

E3L055919
Internal ID: BDB055919
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055919/BDB055919.sdf
Basic Properties
Compound ID
E3L055919
Internal ID
BDB055919
Molecular formula
C73H102N18O19S2
Molecular weight
1599.860000
Exact mass
1598.701005
XLogP
-2.8174
TPSA
601.6100
HBA / HBD
20 / 19
Rotatable bonds
48
Heavy atoms / rings
112 / 5
Activity summary
IC50 unknown 313.00000000 nM
1 activity record(s) imported
InChIKey
SSPKZXZLNSQEHB-FCDAVOGYSA-N
SMILES
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O
Aliases
BDBM50433564 (preferred) BDBM50433564 (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:BDBM50433564 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50433564 Open - 10.1016/j.bmcl.2013.03.034 PMID: 23541651
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055919/BDB055919.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055919/BDB055919.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055919/BDB055919.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055919/BDB055919.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055919/BDB055919.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50433564 IC50 313 nM Moderate DOI: 10.1016/j.bmcl.2013.03.034
PMID: 23541651 		1