< Back to small molecule database

BDBM617719

E3L030724
Internal ID: BDB030724
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB030724/BDB030724.sdf
Basic Properties
Compound ID
E3L030724
Internal ID
BDB030724
Molecular formula
C28H32ClF4N9O2
Molecular weight
638.070000
Exact mass
637.230362
XLogP
3.6423
TPSA
102.7300
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 326.00000000 nM
2 activity record(s) imported
InChIKey
HQKNQELAKYWNBJ-CALCHBBNSA-N
SMILES
C[C@@H]1CN(c2cc(F)c(-n3cc(C(=O)N4CCN(C)CC4)nn3)cc2NC(=O)c2cnc(Cl)cc2C(F)(F)F)C[C@H](C)N1C
Aliases
BDBM617719 (preferred) BDBM617719 (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:BDBM617719 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:BDBM617719 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM617719 Open - 10.7270/Q2NS1018
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2cc(F)c(-n3cc(C(=O)N4CCN(C)CC4)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/BDB030724/BDB030724.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030724/BDB030724.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030724/BDB030724.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030724/BDB030724.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030724/BDB030724.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM617719 IC50 326 nM Moderate DOI: 10.7270/Q2NS1018 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM617719 IC50 326 nM Moderate DOI: 10.7270/Q2NS1018 1