< Back to small molecule database

BDBM50648246

E3L065203
Internal ID: BDB065203
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB065203/BDB065203.sdf
Basic Properties
Compound ID
E3L065203
Internal ID
BDB065203
Molecular formula
C114H166N20O27
Molecular weight
2248.695000
Exact mass
2247.223130
XLogP
1.7732
TPSA
712.7800
HBA / HBD
26 / 24
Rotatable bonds
45
Heavy atoms / rings
161 / 8
Activity summary
Ki unknown 350.00000000 nM
2 activity record(s) imported
InChIKey
GQZQBHCXCMFVMI-TWLIWWBMSA-N
SMILES
CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)NCOCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N2CC(O)CC2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(CCC(C)C)C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O
Aliases
BDBM50648246 (preferred) BDBM50648246 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50648246 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50648246 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50648246 Open - 10.7270/Q2WQ08F2 PMID: 38761584
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)NCOCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N2CC(O)CC2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(CCC(C)C)C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065203/BDB065203.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065203/BDB065203.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065203/BDB065203.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065203/BDB065203.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065203/BDB065203.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50648246 Ki 350 nM Moderate DOI: 10.7270/Q2WQ08F2
PMID: 38761584 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50648246 Ki 620 nM Moderate DOI: 10.7270/Q2WQ08F2
PMID: 38761584 		1