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BDBM224237

E3L010664
Internal ID: BDB010664
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010664/BDB010664.sdf
Basic Properties
Compound ID
E3L010664
Internal ID
BDB010664
Molecular formula
C31H33ClN8O4
Molecular weight
617.110000
Exact mass
616.231329
XLogP
5.2978
TPSA
137.0800
HBA / HBD
10 / 1
Rotatable bonds
7
Heavy atoms / rings
44 / 7
Activity summary
IC50 unknown 0.85100000 nM
1 activity record(s) imported
InChIKey
TXPOUVLMYXESNB-YDHSSHFGSA-N
SMILES
COc1ncc(Cl)cc1-c1nc(-c2noc(=O)[nH]2)nc2nc(N3CCOC[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c12
Aliases
BDBM224237 (preferred) BDBM224237 (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:BDBM224237 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224237 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(Cl)cc1-c1nc(-c2noc(=O)[nH]2)nc2nc(N3CCOC[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010664/BDB010664.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010664/BDB010664.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010664/BDB010664.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010664/BDB010664.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010664/BDB010664.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224237 IC50 0.851 nM Very high DOI: 10.7270/Q2RF5X1F 1