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BDBM50453704

E3L056846
Internal ID: BDB056846
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056846/BDB056846.sdf
Basic Properties
Compound ID
E3L056846
Internal ID
BDB056846
Molecular formula
C79H116BrN23O28
Molecular weight
1915.834000
Exact mass
1913.754352
XLogP
-9.4980
TPSA
845.1500
HBA / HBD
26 / 29
Rotatable bonds
58
Heavy atoms / rings
131 / 3
Activity summary
Ki unknown 14000.00000000 nM
2 activity record(s) imported
InChIKey
NKGNTYBDRYSLSM-KJJKEXGESA-N
SMILES
CC(C)C[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)[C@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
Aliases
BDBM50453704 (preferred) H-D-Asp-D-aThr-D-Trp-Aib-D-Glu-D-Leu-D-Val-D-Glu-D-Asp-D-Ala-D-Asn-Gly-Gly-Gly-Ser-Phe(4-Br)-Arg-NH2 (source_name) BDBM50453704 (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:BDBM50453704 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50453704 Open - 10.1016/j.bmcl.2018.01.001 PMID: 29326019
PubChem CID145976465 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(C)C[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)[C@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056846/BDB056846.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056846/BDB056846.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056846/BDB056846.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056846/BDB056846.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056846/BDB056846.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50453704 IC50 21900 nM Low DOI: 10.1016/j.bmcl.2018.01.001
PMID: 29326019 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50453704 Ki 14000 nM Low DOI: 10.1016/j.bmcl.2018.01.001
PMID: 29326019 		1