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Venetoclax

E3L047122
Internal ID: BDB047122
Activity data available Local docking-ready structure
Dock with O96028 Dock with Q96L73 Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB047122/BDB047122.sdf
Basic Properties
Compound ID
E3L047122
Internal ID
BDB047122
Molecular formula
C45H50ClN7O7S
Molecular weight
868.457000
Exact mass
867.318096
XLogP
8.6599
TPSA
172.0300
HBA / HBD
11 / 3
Rotatable bonds
13
Heavy atoms / rings
61 / 8
Activity summary
IC50 unknown 1300.00000000 nM
3 activity record(s) imported
InChIKey
LQBVNQSMGBZMKD-UHFFFAOYSA-N
SMILES
CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
Aliases
BDBM50162774 (preferred) Venetoclax (source_name) BDBM50162774 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O96028 NSD2;KIAA1090;MMSET;TRX5;WHSC1
Histone-lysine N-methyltransferase NSD2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50162774 medium
; target=Histone-lysine N-methyltransferase NSD2
Q96L73 NSD1;ARA267;KMT3B
Histone-lysine N-methyltransferase, H3 lysine-36 specific		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50162774 medium
; target=Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q9BZ95 NSD3;WHSC1L1;DC28
Histone-lysine N-methyltransferase NSD3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50162774 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50162774 Open - 10.1016/j.ejmech.2023.115440 PMID: 37182335
PubChem CID49846579 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047122/BDB047122.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047122/BDB047122.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047122/BDB047122.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047122/BDB047122.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047122/BDB047122.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50162774 IC50 1700 nM Low DOI: 10.1016/j.ejmech.2023.115440
PMID: 37182335 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50162774 IC50 1300 nM Low DOI: 10.1016/j.ejmech.2023.115440
PMID: 37182335 		1
Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q96L73
E3 ligase component 		BindingDB:BDBM50162774 IC50 2400 nM Low DOI: 10.1016/j.ejmech.2023.115440
PMID: 37182335 		1