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BDBM617503

E3L030648
Internal ID: BDB030648
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB030648/BDB030648.sdf
Basic Properties
Compound ID
E3L030648
Internal ID
BDB030648
Molecular formula
C27H31ClFN7O3
Molecular weight
556.042000
Exact mass
555.216094
XLogP
4.0539
TPSA
118.6100
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 17.00000000 nM
2 activity record(s) imported
InChIKey
QDWBYCATEVKFKW-UHFFFAOYSA-N
SMILES
Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)OC4(C)CCC4)nn3)ccc2N2CCN(C)CC2)c1Cl
Aliases
BDBM617503 (preferred) (1-Methylcyclobutyl) 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate (source_name) BDBM617503 (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:BDBM617503 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:BDBM617503 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM617503 Open - 10.7270/Q2222ZXC
PubChem CID168679366 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)OC4(C)CCC4)nn3)ccc2N2CCN(C)CC2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030648/BDB030648.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030648/BDB030648.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030648/BDB030648.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030648/BDB030648.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030648/BDB030648.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM617503 IC50 17 nM High DOI: 10.7270/Q2222ZXC 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM617503 IC50 17 nM High DOI: 10.7270/Q2222ZXC 1