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BDBM617676

E3L030681
Internal ID: BDB030681
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB030681/BDB030681.sdf
Basic Properties
Compound ID
E3L030681
Internal ID
BDB030681
Molecular formula
C30H37ClF3N9O3
Molecular weight
664.133000
Exact mass
663.265998
XLogP
3.5677
TPSA
120.7500
HBA / HBD
9 / 2
Rotatable bonds
9
Heavy atoms / rings
46 / 5
Activity summary
IC50 unknown 17.00000000 nM
2 activity record(s) imported
InChIKey
HITRVUIKDTYQEH-BGYRXZFFSA-N
SMILES
C[C@@H]1CN(c2ccc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)cc2NC(=O)c2cnc(Cl)cc2C(F)(F)F)C[C@H](C)N1C
Aliases
BDBM617676 (preferred) 6-chloro-N-[5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide (source_name) BDBM617676 (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:BDBM617676 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:BDBM617676 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM617676 Open - 10.7270/Q2NS1018
PubChem CID168679406 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2ccc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)cc2NC(=O)c2cnc(Cl)cc2C(F)(F)F)C[C@H](C)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030681/BDB030681.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030681/BDB030681.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030681/BDB030681.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030681/BDB030681.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030681/BDB030681.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM617676 IC50 17 nM High DOI: 10.7270/Q2NS1018 1
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM617676 IC50 17 nM High DOI: 10.7270/Q2NS1018 1