< Back to small molecule database

BDBM617523

E3L030668
Internal ID: BDB030668
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB030668/BDB030668.sdf
Basic Properties
Compound ID
E3L030668
Internal ID
BDB030668
Molecular formula
C29H35ClF2N8O3
Molecular weight
617.101000
Exact mass
616.248871
XLogP
2.9635
TPSA
107.8600
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 19.00000000 nM
2 activity record(s) imported
InChIKey
ATUNNVWCKUKSQK-UHFFFAOYSA-N
SMILES
Cc1c(F)ccc(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)c(F)cc2N2CCN(C)CC2)c1Cl
Aliases
BDBM617523 (preferred) 1-[5-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide (source_name) BDBM617523 (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:BDBM617523 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:BDBM617523 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM617523 Open - 10.7270/Q2222ZXC
PubChem CID168679385 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(F)ccc(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)c(F)cc2N2CCN(C)CC2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030668/BDB030668.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030668/BDB030668.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030668/BDB030668.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030668/BDB030668.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030668/BDB030668.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM617523 IC50 19 nM High DOI: 10.7270/Q2222ZXC 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM617523 IC50 19 nM High DOI: 10.7270/Q2222ZXC 1