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BDBM224072

E3L010507
Internal ID: BDB010507
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010507/BDB010507.sdf
Basic Properties
Compound ID
E3L010507
Internal ID
BDB010507
Molecular formula
C29H40N6O2
Molecular weight
504.679000
Exact mass
504.321275
XLogP
6.3108
TPSA
105.8200
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 1.03700000 nM
1 activity record(s) imported
InChIKey
JNIIPIXKHHETRS-GUDVDZBRSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3cc(C(C)(C)C)ccn3)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1
Aliases
BDBM224072 (preferred) BDBM224072 (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:BDBM224072 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224072 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3cc(C(C)(C)C)ccn3)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010507/BDB010507.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010507/BDB010507.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010507/BDB010507.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010507/BDB010507.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010507/BDB010507.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224072 IC50 1.037 nM Very high DOI: 10.7270/Q2RF5X1F 1