< Back to small molecule database

BDBM50140250

E3L046553
Internal ID: BDB046553
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB046553/BDB046553.sdf
Basic Properties
Compound ID
E3L046553
Internal ID
BDB046553
Molecular formula
C97H140N28O24S4
Molecular weight
2210.627000
Exact mass
2208.947811
XLogP
-5.8915
TPSA
851.3500
HBA / HBD
31 / 29
Rotatable bonds
36
Heavy atoms / rings
153 / 8
Activity summary
Kd unknown 17700.00000000 nM
1 activity record(s) imported
InChIKey
IDEHDJHJPGZWHY-QIEFXISYSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2CSSC[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(N)=O
Aliases
BDBM50140250 (preferred) H-Cys(1)-Asn-Cys(2)-Lys-Ala-Pro-Glu-Thr-Phe-Leu-Cys(2)-Tyr-Trp-Arg-Cys(1)-Leu-Gln-His-NH2 (source_name) BDBM50140250 (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:BDBM50140250 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50140250 Open - 10.1016/j.bmcl.2015.12.084 PMID: 26764190
PubChem CID127036791 Open -
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](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2CSSC[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(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046553/BDB046553.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046553/BDB046553.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046553/BDB046553.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046553/BDB046553.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046553/BDB046553.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50140250 Kd 17700 nM Low DOI: 10.1016/j.bmcl.2015.12.084
PMID: 26764190 		1