< Back to small molecule database

BDBM326325

E3L014346
Internal ID: BDB014346
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB014346/BDB014346.sdf
Basic Properties
Compound ID
E3L014346
Internal ID
BDB014346
Molecular formula
C27H28ClN5O2
Molecular weight
490.007000
Exact mass
489.193153
XLogP
5.8514
TPSA
93.7900
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 47.00000000 nM
1 activity record(s) imported
InChIKey
UEXCFFZRHGCTRJ-UAPYVXQJSA-N
SMILES
C[C@H]1CC[C@H](Cn2cc(CCc3cccnc3)c3nc(C(=O)O)nc(-c4cncc(Cl)c4)c32)CC1
Aliases
BDBM326325 (preferred) BDBM326325 (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:BDBM326325 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM326325 Open - 10.7270/Q28917Z1
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CC[C@H](Cn2cc(CCc3cccnc3)c3nc(C(=O)O)nc(-c4cncc(Cl)c4)c32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014346/BDB014346.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014346/BDB014346.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014346/BDB014346.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014346/BDB014346.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014346/BDB014346.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM326325 IC50 47 nM High DOI: 10.7270/Q28917Z1 1