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BDBM617500

E3L030645
Internal ID: BDB030645
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB030645/BDB030645.sdf
Basic Properties
Compound ID
E3L030645
Internal ID
BDB030645
Molecular formula
C30H31ClFN7O4
Molecular weight
608.074000
Exact mass
607.211008
XLogP
4.3201
TPSA
127.8400
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 9.62000000 nM
2 activity record(s) imported
InChIKey
GVGMUATUZBRLRG-UHFFFAOYSA-N
SMILES
COc1ccc(COC(=O)c2cn(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4cc(N)c(F)c(C)c4Cl)c3)nn2)cc1
Aliases
BDBM617500 (preferred) (4-Methoxyphenyl)methyl 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate (source_name) BDBM617500 (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:BDBM617500 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:BDBM617500 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM617500 Open - 10.7270/Q2222ZXC
PubChem CID168679363 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(COC(=O)c2cn(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4cc(N)c(F)c(C)c4Cl)c3)nn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030645/BDB030645.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030645/BDB030645.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030645/BDB030645.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030645/BDB030645.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030645/BDB030645.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM617500 IC50 9.62 nM Very high DOI: 10.7270/Q2222ZXC 1
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM617500 IC50 9.62 nM Very high DOI: 10.7270/Q2222ZXC 1