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BDBM223747

E3L010439
Internal ID: BDB010439
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010439/BDB010439.sdf
Basic Properties
Compound ID
E3L010439
Internal ID
BDB010439
Molecular formula
C29H43N7O2S
Molecular weight
553.777000
Exact mass
553.319895
XLogP
5.4877
TPSA
114.6900
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 374.00000000 nM
1 activity record(s) imported
InChIKey
CNBCATNFQQQCLU-NJDAHSKKSA-N
SMILES
CC(C)c1ccnc(-c2nc3nc(CNS(C)(=O)=O)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)c1
Aliases
BDBM223747 (preferred) BDBM223747 (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:BDBM223747 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223747 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(CNS(C)(=O)=O)nc(N[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/BDB010439/BDB010439.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010439/BDB010439.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010439/BDB010439.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010439/BDB010439.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010439/BDB010439.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223747 IC50 374 nM Moderate DOI: 10.7270/Q2RF5X1F 1