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BDBM135194

E3L005729
Internal ID: BDB005729
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005729/BDB005729.sdf
Basic Properties
Compound ID
E3L005729
Internal ID
BDB005729
Molecular formula
C28H34ClN7O3
Molecular weight
552.079000
Exact mass
551.241166
XLogP
5.3200
TPSA
114.9600
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
BESYXWPFLDXEOL-WYKVRPKTSA-N
SMILES
COC1CC[C@@H](C)N(c2nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c3n2C[C@H]2CC[C@H](C)CC2)C1
Aliases
BDBM135194 (preferred) BDBM135194 (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:BDBM135194 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135194 Open - 10.7270/Q29C6W3K; 10.7270/Q28G8JDZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1CC[C@@H](C)N(c2nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c3n2C[C@H]2CC[C@H](C)CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005729/BDB005729.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005729/BDB005729.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005729/BDB005729.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005729/BDB005729.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005729/BDB005729.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135194 IC50 3 nM Very high DOI: 10.7270/Q28G8JDZ 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135194 IC50 3 nM Very high DOI: 10.7270/Q29C6W3K 1