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BDBM148141

E3L006571
Internal ID: BDB006571
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006571/BDB006571.sdf
Basic Properties
Compound ID
E3L006571
Internal ID
BDB006571
Molecular formula
C28H29ClN8O2S
Molecular weight
577.114000
Exact mass
576.182271
XLogP
6.1143
TPSA
118.6200
HBA / HBD
9 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 7
Activity summary
IC50 < 1.00000000 nM
1 activity record(s) imported
InChIKey
QZDUEEVKTBNATM-HOIFWPIMSA-N
SMILES
C[C@H]1CC[C@H](Cn2c(N3CCC[C@H]3c3nccs3)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
Aliases
BDBM148141 (preferred) BDBM148141 (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:BDBM148141 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM148141 Open - 10.7270/Q28G8JDZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CC[C@H](Cn2c(N3CCC[C@H]3c3nccs3)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006571/BDB006571.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006571/BDB006571.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006571/BDB006571.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006571/BDB006571.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006571/BDB006571.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM148141 IC50 <1 nM Very high DOI: 10.7270/Q28G8JDZ 1