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Ac-Gly-Val-Nle-Arg-Ile-NH2

E3L064048
Internal ID: BDB064048
Activity data available Local docking-ready structure
Dock with O96028 Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB064048/BDB064048.sdf
Basic Properties
Compound ID
E3L064048
Internal ID
BDB064048
Molecular formula
C27H51N9O6
Molecular weight
597.762000
Exact mass
597.396230
XLogP
-1.2974
TPSA
250.4900
HBA / HBD
7 / 9
Rotatable bonds
20
Heavy atoms / rings
42 / 0
Activity summary
Kd unknown 3000.00000000 nM
7 activity record(s) imported
InChIKey
HFTWJOGNIDLGNZ-ITJSPEIASA-N
SMILES
CCCC[C@H](NC(=O)[C@@H](NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
Aliases
BDBM50627878 (preferred) Ac-Gly-Val-Nle-Arg-Ile-NH2 (source_name) BDBM50627878 (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:BDBM50627878 medium
; target=Histone-lysine N-methyltransferase NSD2
Q9BZ95 NSD3;WHSC1L1;DC28
Histone-lysine N-methyltransferase NSD3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50627878 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627878 Open - 10.1021/acs.jmedchem.3c00948; 10.1016/j.ejmech.2023.115232; 10.7270/Q2377FBG PMID: 37578463; 36863225; 38412693
PubChem CID133082044 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC[C@H](NC(=O)[C@@H](NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064048/BDB064048.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064048/BDB064048.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064048/BDB064048.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064048/BDB064048.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064048/BDB064048.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50627878 IC50 22000 nM Low DOI: 10.1021/acs.jmedchem.3c00948
PMID: 37578463 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50627878 IC50 22000 nM Low DOI: 10.7270/Q2377FBG
PMID: 38412693 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50627878 IC50 22000 nM Low DOI: 10.1016/j.ejmech.2023.115232
PMID: 36863225 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50627878 Kd 3000 nM Low DOI: 10.1021/acs.jmedchem.3c00948
PMID: 37578463 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50627878 Kd 3000 nM Low DOI: 10.1016/j.ejmech.2023.115232
PMID: 36863225 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50627878 IC50 3200 nM Low DOI: 10.1021/acs.jmedchem.3c00948
PMID: 37578463 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50627878 IC50 3200 nM Low DOI: 10.7270/Q2377FBG
PMID: 38412693 		1