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BDBM50554279

E3L060467
Internal ID: BDB060467
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB060467/BDB060467.sdf
Basic Properties
Compound ID
E3L060467
Internal ID
BDB060467
Molecular formula
C117H166N28O35S3
Molecular weight
2620.977000
Exact mass
2619.123252
XLogP
-6.0337
TPSA
1008.1200
HBA / HBD
38 / 33
Rotatable bonds
60
Heavy atoms / rings
183 / 8
Activity summary
Kd unknown 92900.00000000 nM
2 activity record(s) imported
InChIKey
IOUISNPZPTTXMV-OJRDVGHJSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSCC(=O)NCCCCNC(=O)CSC[C@H](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](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)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
BDBM50554279 (preferred) BDBM50554279 (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:BDBM50554279 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50554279 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]1CSCC(=O)NCCCCNC(=O)CSC[C@H](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](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)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/BDB060467/BDB060467.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060467/BDB060467.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060467/BDB060467.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060467/BDB060467.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060467/BDB060467.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50554279 Kd 156000 nM Low DOI: 10.1016/j.bmcl.2020.127605
PMID: 33038548 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50554279 Kd 92900 nM Low DOI: 10.1016/j.bmcl.2020.127605
PMID: 33038548 		1