< Back to small molecule database

BDBM617721

E3L030726
Internal ID: BDB030726
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB030726/BDB030726.sdf
Basic Properties
Compound ID
E3L030726
Internal ID
BDB030726
Molecular formula
C27H31ClF4N8O2
Molecular weight
611.044000
Exact mass
610.219463
XLogP
4.7367
TPSA
99.4900
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 535.00000000 nM
2 activity record(s) imported
InChIKey
BJRKZXGOVMJDCT-IYBDPMFKSA-N
SMILES
CCN(CC)C(=O)c1cn(-c2cc(NC(=O)c3cnc(Cl)cc3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)nn1
Aliases
BDBM617721 (preferred) 6-chloro-N-[5-[4-(diethylcarbamoyl)triazol-1-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide (source_name) BDBM617721 (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:BDBM617721 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:BDBM617721 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM617721 Open - 10.7270/Q2NS1018
PubChem CID168679451 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)C(=O)c1cn(-c2cc(NC(=O)c3cnc(Cl)cc3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030726/BDB030726.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030726/BDB030726.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030726/BDB030726.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030726/BDB030726.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030726/BDB030726.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM617721 IC50 535 nM Moderate DOI: 10.7270/Q2NS1018 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM617721 IC50 535 nM Moderate DOI: 10.7270/Q2NS1018 1