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US10882866, Example Ib-234

E3L020456
Internal ID: BDB020456
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB020456/BDB020456.sdf
Basic Properties
Compound ID
E3L020456
Internal ID
BDB020456
Molecular formula
C32H28Cl2FN5O3
Molecular weight
620.512000
Exact mass
619.155323
XLogP
5.8026
TPSA
102.4800
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
43 / 8
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
VNGOBGSXHVARAH-YIZCCYSQSA-N
SMILES
COc1cc2c(cc1C(N)=O)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
Aliases
BDBM477202 (preferred) US10882866, Example Ib-234 (source_name) BDBM477202 (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:BDBM477202 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM477202 Open - 10.7270/Q2J67M16
PubChem CID129028680 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1C(N)=O)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/BDB020456/BDB020456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020456/BDB020456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020456/BDB020456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020456/BDB020456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020456/BDB020456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM477202 IC50 2 nM Very high DOI: 10.7270/Q2J67M16 1