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BDBM236420

E3L011370
Internal ID: BDB011370
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011370/BDB011370.sdf
Basic Properties
Compound ID
E3L011370
Internal ID
BDB011370
Molecular formula
C28H31N5O4
Molecular weight
501.587000
Exact mass
501.237604
XLogP
4.2636
TPSA
113.5000
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
CLJJHBGCJSNWAQ-OPYUEGPBSA-N
SMILES
COc1ncc(-c2cc3c(n2C(C)C)C(c2ccc(C#N)cc2)N([C@H]2CC[C@H](O)CC2)C3=O)c(OC)n1
Aliases
BDBM236420 (preferred) BDBM236420 (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:BDBM236420 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236420 Open - 10.7270/Q2DN43XR
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2cc3c(n2C(C)C)C(c2ccc(C#N)cc2)N([C@H]2CC[C@H](O)CC2)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011370/BDB011370.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011370/BDB011370.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011370/BDB011370.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011370/BDB011370.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011370/BDB011370.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236420 IC50 14 nM High DOI: 10.7270/Q2DN43XR 1