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BDBM224230

E3L010658
Internal ID: BDB010658
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010658/BDB010658.sdf
Basic Properties
Compound ID
E3L010658
Internal ID
BDB010658
Molecular formula
C29H36ClN7O4
Molecular weight
582.105000
Exact mass
581.251730
XLogP
4.9465
TPSA
124.1900
HBA / HBD
9 / 1
Rotatable bonds
9
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 3.77100000 nM
1 activity record(s) imported
InChIKey
GRMQEAOYJQZKOI-GPHNJDIKSA-N
SMILES
COC[C@@H]1CC[C@@H](COC)N1c1nc2nc(-c3noc(=O)[nH]3)nc(-c3cccc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1
Aliases
BDBM224230 (preferred) BDBM224230 (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:BDBM224230 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224230 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@@H]1CC[C@@H](COC)N1c1nc2nc(-c3noc(=O)[nH]3)nc(-c3cccc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010658/BDB010658.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010658/BDB010658.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010658/BDB010658.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010658/BDB010658.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010658/BDB010658.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224230 IC50 3.771 nM Very high DOI: 10.7270/Q2RF5X1F 1