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BDBM617722

E3L030727
Internal ID: BDB030727
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB030727/BDB030727.sdf
Basic Properties
Compound ID
E3L030727
Internal ID
BDB030727
Molecular formula
C30H37F4N9O3
Molecular weight
647.678000
Exact mass
647.295549
XLogP
3.4339
TPSA
120.7500
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
46 / 5
Activity summary
IC50 unknown 618.00000000 nM
2 activity record(s) imported
InChIKey
OJILDGXLYZLAAJ-HDICACEKSA-N
SMILES
COc1cc(C(F)(F)F)c(C(=O)Nc2cc(-n3cc(C(=O)NC4CCN(C)CC4)nn3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)cn1
Aliases
BDBM617722 (preferred) BDBM617722 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM617722 medium
; target=WD repeat-containing protein 5
Q03164 KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1
Histone-lysine N-methyltransferase 2A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM617722 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM617722 Open - 10.7270/Q2NS1018
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(F)(F)F)c(C(=O)Nc2cc(-n3cc(C(=O)NC4CCN(C)CC4)nn3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030727/BDB030727.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030727/BDB030727.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030727/BDB030727.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030727/BDB030727.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030727/BDB030727.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM617722 IC50 618 nM Moderate DOI: 10.7270/Q2NS1018 1
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM617722 IC50 618 nM Moderate DOI: 10.7270/Q2NS1018 1