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BDBM529383

E3L022802
Internal ID: BDB022802
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB022802/BDB022802.sdf
Basic Properties
Compound ID
E3L022802
Internal ID
BDB022802
Molecular formula
C23H24N6O2
Molecular weight
416.485000
Exact mass
416.196074
XLogP
2.0595
TPSA
136.1000
HBA / HBD
7 / 4
Rotatable bonds
4
Heavy atoms / rings
31 / 6
Activity summary
IC50 < 1.00000000 nM
2 activity record(s) imported
InChIKey
ARTQNVCZBKSURJ-KNRSTYNLSA-N
SMILES
Nc1ccc2ccc(CC[C@@]34C[C@@H]3[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)cc2n1
Aliases
BDBM529383 (preferred) (1R,2R,3S,4R,5S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol (source_name) BDBM529383 (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:BDBM529383 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM529383 Open - 10.7270/Q2WS8XD6
PubChem CID155164943 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc2ccc(CC[C@@]34C[C@@H]3[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)cc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022802/BDB022802.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022802/BDB022802.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022802/BDB022802.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022802/BDB022802.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022802/BDB022802.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM529383 IC50 <1 nM Very high DOI: 10.7270/Q2WS8XD6 2 source records