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BDBM223650

E3L010366
Internal ID: BDB010366
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010366/BDB010366.sdf
Basic Properties
Compound ID
E3L010366
Internal ID
BDB010366
Molecular formula
C27H37N9O2S
Molecular weight
551.721000
Exact mass
551.279092
XLogP
4.9977
TPSA
130.6500
HBA / HBD
10 / 2
Rotatable bonds
9
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 8.18700000 nM
1 activity record(s) imported
InChIKey
HCDQZDBZTVTKJK-KBAYOESNSA-N
SMILES
Cc1csc(CN(C)c2nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)n1
Aliases
BDBM223650 (preferred) BDBM223650 (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:BDBM223650 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223650 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1csc(CN(C)c2nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010366/BDB010366.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010366/BDB010366.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010366/BDB010366.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010366/BDB010366.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010366/BDB010366.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223650 IC50 8.187 nM Very high DOI: 10.7270/Q2RF5X1F 1