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BDBM617532

E3L030676
Internal ID: BDB030676
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB030676/BDB030676.sdf
Basic Properties
Compound ID
E3L030676
Internal ID
BDB030676
Molecular formula
C31H39ClF2N8O2
Molecular weight
629.156000
Exact mass
628.285257
XLogP
5.1807
TPSA
121.4100
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
OVFWZPRZFJQFTG-HDICACEKSA-N
SMILES
Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)NCC4CCCCC4)nn3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)c1Cl
Aliases
BDBM617532 (preferred) 1-[5-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(cyclohexylmethyl)triazole-4-carboxamide (source_name) BDBM617532 (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:BDBM617532 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:BDBM617532 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM617532 Open - 10.7270/Q2222ZXC
PubChem CID168679393 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)NCC4CCCCC4)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/BDB030676/BDB030676.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030676/BDB030676.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030676/BDB030676.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030676/BDB030676.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030676/BDB030676.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM617532 IC50 3 nM Very high DOI: 10.7270/Q2222ZXC 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM617532 IC50 3 nM Very high DOI: 10.7270/Q2222ZXC 1