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BDBM224058

E3L010493
Internal ID: BDB010493
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010493/BDB010493.sdf
Basic Properties
Compound ID
E3L010493
Internal ID
BDB010493
Molecular formula
C29H40N6O2
Molecular weight
504.679000
Exact mass
504.321275
XLogP
6.1610
TPSA
97.0300
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
MWAZEUOGSSMTAI-VAMGGRTRSA-N
SMILES
CC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(N(C)[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)c1
Aliases
BDBM224058 (preferred) BDBM224058 (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:BDBM224058 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224058 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(N(C)[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010493/BDB010493.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010493/BDB010493.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010493/BDB010493.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010493/BDB010493.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010493/BDB010493.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224058 IC50 10 nM Very high DOI: 10.7270/Q2RF5X1F 1