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US10717742, Example Ib-108

E3L019228
Internal ID: BDB019228
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019228/BDB019228.sdf
Basic Properties
Compound ID
E3L019228
Internal ID
BDB019228
Molecular formula
C31H25Cl2FN4O3
Molecular weight
591.470000
Exact mass
590.128774
XLogP
6.3933
TPSA
87.4600
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
41 / 8
Activity summary
IC50 unknown 79.00000000 nM
2 activity record(s) imported
InChIKey
JXTRBTNBCFNEOH-ANKKVJNISA-N
SMILES
O=C(O)c1ccc2c(c1)nc1n2CC[C@@H]2[C@H]1[C@@H](c1cccc(Cl)c1F)[C@@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
Aliases
BDBM454405 (preferred) US10717742, Example Ib-108 (source_name) BDBM454405 (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:BDBM454405 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454405 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129028425 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc2c(c1)nc1n2CC[C@@H]2[C@H]1[C@@H](c1cccc(Cl)c1F)[C@@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019228/BDB019228.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019228/BDB019228.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019228/BDB019228.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019228/BDB019228.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019228/BDB019228.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454405 IC50 79 nM High DOI: 10.7270/Q2SJ1PPW 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454405 IC50 79 nM High DOI: 10.7270/Q2J67M16 1