< Back to small molecule database

US11319299, Example 25

E3L025639
Internal ID: BDB025639
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164 Dock with Q15291 Dock with Q969U6
Structure
/e3_file/ligand_db/generated/BDB025639/BDB025639.sdf
Basic Properties
Compound ID
E3L025639
Internal ID
BDB025639
Molecular formula
C29H34F2N6O2
Molecular weight
536.627000
Exact mass
536.271131
XLogP
4.3479
TPSA
73.8300
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
39 / 5
Activity summary
Kd unknown 8.50000000 nM
4 activity record(s) imported
InChIKey
CRLXCSCPDXUEGK-BGYRXZFFSA-N
SMILES
Cc1cc(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)ccc1F
Aliases
BDBM552971 (preferred) US11319299, Example 25 (source_name) BDBM552971 (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:BDBM552971 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:BDBM552971 medium
; target=Histone-lysine N-methyltransferase 2A
Q15291 RBBP5;RBQ3
Retinoblastoma-binding protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM552971 medium
; target=Histone-lysine N-methyltransferase 2A
Q969U6 FBXW5;FBW5;PP3971
F-box/WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM552971 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552971 Open - 10.7270/Q27W6GD6
PubChem CID137376879 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025639/BDB025639.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025639/BDB025639.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025639/BDB025639.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025639/BDB025639.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025639/BDB025639.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q969U6
E3 ligase component 		BindingDB:BDBM552971 IC50 3340 nM Low DOI: 10.7270/Q27W6GD6 1
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM552971 IC50 3340 nM Low DOI: 10.7270/Q27W6GD6 1
Histone-lysine N-methyltransferase 2A
Q15291
E3 ligase component 		BindingDB:BDBM552971 IC50 3340 nM Low DOI: 10.7270/Q27W6GD6 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM552971 Kd 8.5 nM Very high DOI: 10.7270/Q27W6GD6 1