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H-Thr-Asn-Trp-Tyr-Ala-Asn-Leu-Glu-Lys-Leu-Leu-Arg-OH

E3L046552
Internal ID: BDB046552
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB046552/BDB046552.sdf
Basic Properties
Compound ID
E3L046552
Internal ID
BDB046552
Molecular formula
C70H109N19O19
Molecular weight
1520.756000
Exact mass
1519.814712
XLogP
-4.0497
TPSA
651.0700
HBA / HBD
20 / 23
Rotatable bonds
49
Heavy atoms / rings
108 / 3
Activity summary
Kd unknown 219.00000000 nM
1 activity record(s) imported
InChIKey
NICQZKVYLYSFIC-KQAFBTIKSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
Aliases
BDBM50140248 (preferred) H-Thr-Asn-Trp-Tyr-Ala-Asn-Leu-Glu-Lys-Leu-Leu-Arg-OH (source_name) BDBM50140248 (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:BDBM50140248 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50140248 Open - 10.1016/j.bmcl.2015.12.084 PMID: 26764190
PubChem CID127035157 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](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046552/BDB046552.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046552/BDB046552.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046552/BDB046552.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046552/BDB046552.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046552/BDB046552.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50140248 Kd 219 nM Moderate DOI: 10.1016/j.bmcl.2015.12.084
PMID: 26764190 		1