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US10544132, Example 21

E3L017864
Internal ID: BDB017864
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017864/BDB017864.sdf
Basic Properties
Compound ID
E3L017864
Internal ID
BDB017864
Molecular formula
C31H29ClFNO4
Molecular weight
534.027000
Exact mass
533.176914
XLogP
5.3340
TPSA
70.0000
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 5.20000000 nM
5 activity record(s) imported
InChIKey
NBPAQCMFLGCFBK-WJOKGBTCSA-N
SMILES
C#Cc1ccc(CN2C(=O)c3cc(C(C)(C)O)cc(F)c3[C@]2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1
Aliases
BDBM427068 (preferred) US10544132, Example 21 (source_name) BDBM427068 (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:BDBM427068 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427068 Open - 10.7270/Q27H1N06; 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
PubChem CID135281734 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#Cc1ccc(CN2C(=O)c3cc(C(C)(C)O)cc(F)c3[C@]2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017864/BDB017864.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017864/BDB017864.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017864/BDB017864.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017864/BDB017864.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017864/BDB017864.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427068 IC50 7.8 nM Very high DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427068 IC50 5.2 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427068 IC50 7.5 nM Very high DOI: 10.7270/Q27H1N06 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427068 IC50 7.8 nM Very high DOI: 10.7270/Q27H1N06 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427068 IC50 7.8 nM Very high DOI: 10.7270/Q2XD14WT 1