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US10717742, Example Ib-158

E3L019255
Internal ID: BDB019255
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019255/BDB019255.sdf
Basic Properties
Compound ID
E3L019255
Internal ID
BDB019255
Molecular formula
C32H24Cl2F4N4O4
Molecular weight
675.466000
Exact mass
674.111073
XLogP
7.2919
TPSA
96.6900
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
46 / 8
Activity summary
IC50 unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
NDNONTWPXWZORQ-ZFXCNGLTSA-N
SMILES
O=C(O)c1cc2nc3n(c2cc1OC(F)(F)F)CC[C@H]1[C@@H]3[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1
Aliases
BDBM454435 (preferred) US10717742, Example Ib-158 (source_name) BDBM454435 (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:BDBM454435 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454435 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129028672 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cc2nc3n(c2cc1OC(F)(F)F)CC[C@H]1[C@@H]3[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019255/BDB019255.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019255/BDB019255.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019255/BDB019255.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019255/BDB019255.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019255/BDB019255.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454435 IC50 3 nM Very high DOI: 10.7270/Q2SJ1PPW 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454435 IC50 3 nM Very high DOI: 10.7270/Q2J67M16 1