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BDBM529413

E3L022830
Internal ID: BDB022830
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB022830/BDB022830.sdf
Basic Properties
Compound ID
E3L022830
Internal ID
BDB022830
Molecular formula
C22H22ClFN6O3
Molecular weight
472.908000
Exact mass
472.142594
XLogP
1.9669
TPSA
156.3300
HBA / HBD
8 / 5
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 < 1.00000000 nM
1 activity record(s) imported
InChIKey
FZDOLFCBBNPRMZ-BZDHPDOMSA-N
SMILES
Nc1nc2cc(CC[C@@]3(O)C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc(F)c2cc1Cl
Aliases
BDBM529413 (preferred) (1R,2S,3S,4R)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2,3-triol (source_name) BDBM529413 (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:BDBM529413 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM529413 Open - 10.7270/Q2WS8XD6
PubChem CID155705439 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc2cc(CC[C@@]3(O)C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc(F)c2cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022830/BDB022830.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022830/BDB022830.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022830/BDB022830.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022830/BDB022830.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022830/BDB022830.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM529413 IC50 <1 nM Very high DOI: 10.7270/Q2WS8XD6 1