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BDBM50300122

E3L051478
Internal ID: BDB051478
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB051478/BDB051478.sdf
Basic Properties
Compound ID
E3L051478
Internal ID
BDB051478
Molecular formula
C85H97ClN14O20S
Molecular weight
1702.309000
Exact mass
1700.641280
XLogP
2.6208
TPSA
546.3600
HBA / HBD
20 / 18
Rotatable bonds
41
Heavy atoms / rings
121 / 10
Activity summary
IC50 unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
XZGDYCGOFMWSIH-AQMVASGMSA-N
SMILES
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCNC(=O)CCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Cc2cc(O)ccc21)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)NC1(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O)CC1
Aliases
BDBM50300122 (preferred) BDBM50300122 (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:BDBM50300122 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50300122 Open - 10.1021/jm901400z PMID: 19928922
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)CCNC(=O)CCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Cc2cc(O)ccc21)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)NC1(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051478/BDB051478.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051478/BDB051478.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051478/BDB051478.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051478/BDB051478.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051478/BDB051478.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50300122 IC50 140 nM Moderate DOI: 10.1021/jm901400z
PMID: 19928922 		1