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BDBM617514

E3L030659
Internal ID: BDB030659
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB030659/BDB030659.sdf
Basic Properties
Compound ID
E3L030659
Internal ID
BDB030659
Molecular formula
C29H35ClFN9O5
Molecular weight
644.108000
Exact mass
643.243371
XLogP
2.7326
TPSA
151.0000
HBA / HBD
10 / 2
Rotatable bonds
10
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 131.00000000 nM
2 activity record(s) imported
InChIKey
KRGMEIIAIQMQHM-UHFFFAOYSA-N
SMILES
Cc1c(F)c([N+](=O)[O-])cc(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)ccc2N2CCN(C)CC2)c1Cl
Aliases
BDBM617514 (preferred) 1-[3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide (source_name) BDBM617514 (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:BDBM617514 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:BDBM617514 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM617514 Open - 10.7270/Q2222ZXC
PubChem CID168679377 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(F)c([N+](=O)[O-])cc(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)ccc2N2CCN(C)CC2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030659/BDB030659.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030659/BDB030659.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030659/BDB030659.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030659/BDB030659.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030659/BDB030659.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM617514 IC50 131 nM Moderate DOI: 10.7270/Q2222ZXC 1
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM617514 IC50 131 nM Moderate DOI: 10.7270/Q2222ZXC 1