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BDBM236388

E3L011338
Internal ID: BDB011338
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011338/BDB011338.sdf
Basic Properties
Compound ID
E3L011338
Internal ID
BDB011338
Molecular formula
C27H32ClN5O3
Molecular weight
510.038000
Exact mass
509.219368
XLogP
5.2730
TPSA
95.5000
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 6.84500000 nM
1 activity record(s) imported
InChIKey
SMIIJGLUXLTXPE-CIQKOQMRSA-N
SMILES
COc1nc(N)ncc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1)N([C@H]1CC[C@H](OC)CC1)C2=O
Aliases
BDBM236388 (preferred) BDBM236388 (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:BDBM236388 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236388 Open - 10.7270/Q2DN43XR
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(N)ncc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1)N([C@H]1CC[C@H](OC)CC1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011338/BDB011338.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011338/BDB011338.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011338/BDB011338.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011338/BDB011338.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011338/BDB011338.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236388 IC50 6.845 nM Very high DOI: 10.7270/Q2DN43XR 1