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BDBM50554277

E3L060465
Internal ID: BDB060465
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB060465/BDB060465.sdf
Basic Properties
Compound ID
E3L060465
Internal ID
BDB060465
Molecular formula
C118H156N26O32S3
Molecular weight
2546.897000
Exact mass
2545.054110
XLogP
-3.5778
TPSA
932.8500
HBA / HBD
36 / 31
Rotatable bonds
56
Heavy atoms / rings
179 / 12
Activity summary
Kd unknown 31000.00000000 nM
1 activity record(s) imported
InChIKey
GGTPNCASLWUMFK-AKQCSJEBSA-N
SMILES
CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CN)CSCc2ccc(cc2)-c2ccc(cc2)CSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC1=O
Aliases
BDBM50554277 (preferred) BDBM50554277 (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:BDBM50554277 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50554277 Open - 10.1016/j.bmcl.2020.127605 PMID: 33038548
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CN)CSCc2ccc(cc2)-c2ccc(cc2)CSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060465/BDB060465.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060465/BDB060465.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060465/BDB060465.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060465/BDB060465.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060465/BDB060465.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50554277 Kd 31000 nM Low DOI: 10.1016/j.bmcl.2020.127605
PMID: 33038548 		1