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BDBM50607702

E3L062965
Internal ID: BDB062965
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB062965/BDB062965.sdf
Basic Properties
Compound ID
E3L062965
Internal ID
BDB062965
Molecular formula
C74H90N14O21S
Molecular weight
1543.678000
Exact mass
1542.612567
XLogP
0.2456
TPSA
543.0400
HBA / HBD
20 / 17
Rotatable bonds
29
Heavy atoms / rings
110 / 8
Activity summary
Kd > 2000.00000000 nM
1 activity record(s) imported
InChIKey
LECDVOKMLCQMEP-HPNRSYJASA-N
SMILES
CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC/C=C/CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C
Aliases
BDBM50607702 (preferred) BDBM50607702 (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:BDBM50607702 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607702 Open - 10.7270/Q2VD73K1 PMID: 36378254
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC/C=C/CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062965/BDB062965.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062965/BDB062965.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062965/BDB062965.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062965/BDB062965.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062965/BDB062965.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50607702 Kd >2000 nM Low DOI: 10.7270/Q2VD73K1
PMID: 36378254 		1