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BDBM617501

E3L030646
Internal ID: BDB030646
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB030646/BDB030646.sdf
Basic Properties
Compound ID
E3L030646
Internal ID
BDB030646
Molecular formula
C27H31ClFN7O5
Molecular weight
588.040000
Exact mass
587.205923
XLogP
3.0629
TPSA
144.9100
HBA / HBD
10 / 2
Rotatable bonds
8
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 19.00000000 nM
2 activity record(s) imported
InChIKey
IKHOOIKPMQABIP-INIZCTEOSA-N
SMILES
CCOC(=O)[C@H](C)OC(=O)c1cn(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3cc(N)c(F)c(C)c3Cl)c2)nn1
Aliases
BDBM617501 (preferred) [(2S)-1-ethoxy-1-oxopropan-2-yl] 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate (source_name) BDBM617501 (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:BDBM617501 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:BDBM617501 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM617501 Open - 10.7270/Q2222ZXC
PubChem CID168679364 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)[C@H](C)OC(=O)c1cn(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3cc(N)c(F)c(C)c3Cl)c2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030646/BDB030646.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030646/BDB030646.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030646/BDB030646.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030646/BDB030646.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030646/BDB030646.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM617501 IC50 19 nM High DOI: 10.7270/Q2222ZXC 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM617501 IC50 19 nM High DOI: 10.7270/Q2222ZXC 1