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formula IIIb [WO2023177592]

E3L030671
Internal ID: BDB030671
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB030671/BDB030671.sdf
Basic Properties
Compound ID
E3L030671
Internal ID
BDB030671
Molecular formula
C29H36ClF2N9O2
Molecular weight
616.117000
Exact mass
615.264856
XLogP
3.2582
TPSA
115.8600
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 4.72000000 nM
2 activity record(s) imported
InChIKey
ZAAAXOTWIKLEGP-CALCHBBNSA-N
SMILES
Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)N4CCN(C)CC4)nn3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)c1Cl
Aliases
BDBM617526 (preferred) formula IIIb [WO2023177592] (source_name) BDBM617526 (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:BDBM617526 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:BDBM617526 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM617526 Open - 10.7270/Q2222ZXC
PubChem CID168679388 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)N4CCN(C)CC4)nn3)c(F)cc2N2C[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/BDB030671/BDB030671.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030671/BDB030671.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030671/BDB030671.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030671/BDB030671.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030671/BDB030671.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM617526 IC50 4.72 nM Very high DOI: 10.7270/Q2222ZXC 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM617526 IC50 4.72 nM Very high DOI: 10.7270/Q2222ZXC 1