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BDBM50519658

E3L058940
Internal ID: BDB058940
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB058940/BDB058940.sdf
Basic Properties
Compound ID
E3L058940
Internal ID
BDB058940
Molecular formula
C138H200N40O31
Molecular weight
2915.367000
Exact mass
2913.530320
XLogP
-8.2084
TPSA
1146.9300
HBA / HBD
36 / 43
Rotatable bonds
72
Heavy atoms / rings
209 / 10
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
CRDSBQPFJTXDPB-KSSJIFADSA-N
SMILES
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CC[C@@H]2NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)[C@@H](C)O
Aliases
BDBM50519658 (preferred) BDBM50519658 (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:BDBM50519658 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50519658 Open - 10.1021/acs.jmedchem.9b00456 PMID: 31657556
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CC[C@@H]2NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)[C@@H](C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058940/BDB058940.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058940/BDB058940.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058940/BDB058940.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058940/BDB058940.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058940/BDB058940.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50519658 IC50 12 nM High DOI: 10.1021/acs.jmedchem.9b00456
PMID: 31657556 		1