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BDBM50574672

E3L061139
Internal ID: BDB061139
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB061139/BDB061139.sdf
Basic Properties
Compound ID
E3L061139
Internal ID
BDB061139
Molecular formula
C29H37ClFN9O3
Molecular weight
614.126000
Exact mass
613.269192
XLogP
2.4066
TPSA
133.8800
HBA / HBD
9 / 3
Rotatable bonds
9
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 8.60000000 nM
5 activity record(s) imported
InChIKey
MPTAUAHHFUFKAG-UHFFFAOYSA-N
SMILES
Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)ccc2N2CCN(C)CC2)c1Cl
Aliases
BDBM50574672 (preferred) BDBM50574672 (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:BDBM50574672 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:BDBM50574672 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50574672 Open - 10.1016/j.ejmech.2021.113677; 10.7270/Q2B85D61; 10.7270/Q2JQ153M PMID: 34225179; 34283608; 35436124
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)ccc2N2CCN(C)CC2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061139/BDB061139.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061139/BDB061139.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061139/BDB061139.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061139/BDB061139.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061139/BDB061139.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50574672 IC50 174 nM Moderate DOI: 10.1016/j.ejmech.2021.113677
PMID: 34225179 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50574672 IC50 8.6 nM Very high DOI: 10.1016/j.ejmech.2021.113677
PMID: 34225179 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50574672 IC50 <10 nM Very high DOI: 10.7270/Q2B85D61
PMID: 34283608 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50574672 IC50 <10 nM Very high DOI: 10.7270/Q2JQ153M
PMID: 35436124 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50574672 Kd 12 nM High DOI: 10.1016/j.ejmech.2021.113677
PMID: 34225179 		1