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BDBM617507

E3L030652

Internal ID: BDB030652

Activity data available Local docking-ready structure

Dock with P61964 Dock with Q03164

Structure

/e3_file/ligand_db/generated/BDB030652/BDB030652.sdf

Basic Properties

Compound ID

E3L030652

Internal ID

BDB030652

Molecular formula

C31H41ClFN9O3

Molecular weight

642.180000

Exact mass

641.300492

XLogP

3.1836

TPSA

133.8800

HBA / HBD

9 / 3

Rotatable bonds

Heavy atoms / rings

45 / 5

Activity summary

IC50 unknown 7.09000000 nM
2 activity record(s) imported

InChIKey

CMLDZCJREJRMKH-BGYRXZFFSA-N

SMILES

Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)ccc2N2C[C@@H](C)N(C)[C@@H](C)C2)c1Cl

Aliases

BDBM617507 (preferred) 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide (source_name) BDBM617507 (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:BDBM617507	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:BDBM617507	medium ; target=WD repeat-containing protein 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM617507	Open	-	10.7270/Q2222ZXC
PubChem	CID168679370	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)NCCCN4CCOCC4)nn3)ccc2N2C[C@@H](C)N(C)[C@@H](C)C2)c1Cl	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB030652/BDB030652.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB030652/BDB030652.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB030652/BDB030652.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB030652/BDB030652.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB030652/BDB030652.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM617507	IC50	7.09 nM	Very high	DOI: 10.7270/Q2222ZXC	1
WD repeat-containing protein 5 Q03164 E3 ligase component	BindingDB:BDBM617507	IC50	7.09 nM	Very high	DOI: 10.7270/Q2222ZXC	1