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BDBM656677

E3L033197
Internal ID: BDB033197
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB033197/BDB033197.sdf
Basic Properties
Compound ID
E3L033197
Internal ID
BDB033197
Molecular formula
C33H44FN7O6S
Molecular weight
685.823000
Exact mass
685.305781
XLogP
4.0032
TPSA
143.2300
HBA / HBD
11 / 1
Rotatable bonds
11
Heavy atoms / rings
48 / 6
Activity summary
Ki < 1.00000000 nM
1 activity record(s) imported
InChIKey
NZPRSNWUJBNIIS-FTJBHMTQSA-N
SMILES
CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](NS(=O)(=O)c4cnc(C)o4)CO3)CC2)C1)C(C)C
Aliases
BDBM656677 (preferred) BDBM656677 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q03164 KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1
Histone-lysine N-methyltransferase 2A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM656677 medium
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Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM656677 Open - 10.7270/Q2CV4P1W
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](NS(=O)(=O)c4cnc(C)o4)CO3)CC2)C1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033197/BDB033197.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033197/BDB033197.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033197/BDB033197.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033197/BDB033197.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033197/BDB033197.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM656677 Ki <1 nM Very high DOI: 10.7270/Q2CV4P1W 1