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US20240368153, Example 10-1

E3L035036
Internal ID: BDB035036
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035036/BDB035036.sdf
Basic Properties
Compound ID
E3L035036
Internal ID
BDB035036
Molecular formula
C21H20BrN7O
Molecular weight
466.343000
Exact mass
465.091270
XLogP
3.8046
TPSA
113.6800
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 9070.00000000 nM
2 activity record(s) imported
InChIKey
JKULQMNXTLIXNY-CYBMUJFWSA-N
SMILES
Cc1cc2[nH]c(C(=O)N(Cc3ccc(Br)cn3)[C@H](C)c3ncccn3)cc2nc1N
Aliases
BDBM703963 (preferred) US20240368153, Example 10-1 (source_name) BDBM703963 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9BQA1 WDR77;MEP50;WD45;HKMT1069;Nbla10071
Methylosome protein WDR77		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM703963 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703963 Open - 10.7270/Q2S75MVQ
PubChem CID172487106 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2[nH]c(C(=O)N(Cc3ccc(Br)cn3)[C@H](C)c3ncccn3)cc2nc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035036/BDB035036.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035036/BDB035036.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035036/BDB035036.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035036/BDB035036.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035036/BDB035036.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703963 IC50 9070 nM Low DOI: 10.7270/Q2S75MVQ 2 source records