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US11572344, Example 13

E3L029456
Internal ID: BDB029456
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB029456/BDB029456.sdf
Basic Properties
Compound ID
E3L029456
Internal ID
BDB029456
Molecular formula
C19H18IN3O2
Molecular weight
447.276000
Exact mass
447.044375
XLogP
4.2863
TPSA
74.1500
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 825.00000000 nM
1 activity record(s) imported
InChIKey
ROROXAPQIFBIFG-UHFFFAOYSA-N
SMILES
Cc1cc(I)ccc1Nc1cc(C#N)ccc1C(=O)NOCC1CC1
Aliases
BDBM592185 (preferred) US11572344, Example 13 (source_name) BDBM592185 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13233 MAP3K1;MAPKKK1;MEKK;MEKK1
Mitogen-activated protein kinase kinase kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM592185 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM592185 Open - 10.7270/Q2CV4PJM
PubChem CID153593370 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(I)ccc1Nc1cc(C#N)ccc1C(=O)NOCC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029456/BDB029456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029456/BDB029456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029456/BDB029456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029456/BDB029456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029456/BDB029456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM592185 IC50 825 nM Moderate DOI: 10.7270/Q2CV4PJM 1