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US10717742, Example Ic-29

E3L019328
Internal ID: BDB019328
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019328/BDB019328.sdf
Basic Properties
Compound ID
E3L019328
Internal ID
BDB019328
Molecular formula
C32H29Cl2FN6O2
Molecular weight
619.528000
Exact mass
618.171308
XLogP
5.5507
TPSA
82.8400
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
43 / 8
Activity summary
IC50 unknown 10.00000000 nM
2 activity record(s) imported
InChIKey
CSHODZSCWAPMPB-ABRUIRNFSA-N
SMILES
Cc1c(C(=O)N(C)C)ccn2c3c(nc12)[C@@H]1[C@H](C3)N(CC2CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccnc(Cl)c1F
Aliases
BDBM454515 (preferred) US10717742, Example Ic-29 (source_name) BDBM454515 (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:BDBM454515 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454515 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129029054 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)N(C)C)ccn2c3c(nc12)[C@@H]1[C@H](C3)N(CC2CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccnc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019328/BDB019328.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019328/BDB019328.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019328/BDB019328.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019328/BDB019328.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019328/BDB019328.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454515 IC50 10 nM Very high DOI: 10.7270/Q2SJ1PPW 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454515 IC50 10 nM Very high DOI: 10.7270/Q2J67M16 1