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BDBM50554285

E3L060473
Internal ID: BDB060473
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB060473/BDB060473.sdf
Basic Properties
Compound ID
E3L060473
Internal ID
BDB060473
Molecular formula
C109H154N26O33S3
Molecular weight
2452.781000
Exact mass
2451.033374
XLogP
-5.6667
TPSA
949.9200
HBA / HBD
36 / 33
Rotatable bonds
76
Heavy atoms / rings
171 / 7
Activity summary
Kd unknown 116000.00000000 nM
2 activity record(s) imported
InChIKey
HVQZZSKATUYHEC-UZNRWNHWSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O
Aliases
BDBM50554285 (preferred) BDBM50554285 (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:BDBM50554285 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50554285 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 CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060473/BDB060473.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060473/BDB060473.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060473/BDB060473.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060473/BDB060473.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060473/BDB060473.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50554285 Kd 445000 nM Low DOI: 10.1016/j.bmcl.2020.127605
PMID: 33038548 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50554285 Kd 116000 nM Low DOI: 10.1016/j.bmcl.2020.127605
PMID: 33038548 		1