< Back to small molecule database

BDBM529377

E3L022796
Internal ID: BDB022796
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB022796/BDB022796.sdf
Basic Properties
Compound ID
E3L022796
Internal ID
BDB022796
Molecular formula
C19H18Cl2N4O3
Molecular weight
421.284000
Exact mass
420.075596
XLogP
2.3367
TPSA
117.4200
HBA / HBD
6 / 4
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
IC50 < 1.00000000 nM
2 activity record(s) imported
InChIKey
NXMGAWHQVFJJAK-XGNHOHPRSA-N
SMILES
Nc1ncnc2c1ccn2[C@H]1[C@H](O)[C@H](O)[C@]2([C@H](O)c3ccc(Cl)c(Cl)c3)C[C@H]12
Aliases
BDBM529377 (preferred) (1R,2R,3S,4R,5S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]bicyclo[3.1.0]hexane-2,3-diol (source_name) BDBM529377 (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:BDBM529377 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM529377 Open - 10.7270/Q2WS8XD6
PubChem CID163200161 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ccn2[C@H]1[C@H](O)[C@H](O)[C@]2([C@H](O)c3ccc(Cl)c(Cl)c3)C[C@H]12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022796/BDB022796.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022796/BDB022796.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022796/BDB022796.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022796/BDB022796.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022796/BDB022796.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM529377 IC50 <1 nM Very high DOI: 10.7270/Q2WS8XD6 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM529377 IC50 50 nM High DOI: 10.7270/Q2WS8XD6 1