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BDBM588052

E3L029345
Internal ID: BDB029345
Activity data available Local docking-ready structure
Dock with O14686 Dock with O96028 Dock with Q03164 Dock with Q8NEZ4 Dock with Q96L73 Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB029345/BDB029345.sdf
Basic Properties
Compound ID
E3L029345
Internal ID
BDB029345
Molecular formula
C26H34ClN3O4
Molecular weight
488.028000
Exact mass
487.223784
XLogP
4.4914
TPSA
83.6600
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 1.00000000 nM
8 activity record(s) imported
InChIKey
SSDRNUPMYCFXGM-UYPAYLBCSA-N
SMILES
Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)O[C@@](C)([C@H]2CC[C@H](N(C)C)CC2)O3)c(=O)[nH]1
Aliases
BDBM588052 (preferred) BDBM588052 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14686 KMT2D;ALR;MLL2;MLL4
Histone-lysine N-methyltransferase 2D		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM588052 medium
; target=Histone-lysine N-methyltransferase 2D
O96028 NSD2;KIAA1090;MMSET;TRX5;WHSC1
Histone-lysine N-methyltransferase NSD2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM588052 medium
; target=Histone-lysine N-methyltransferase NSD2
Q03164 KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1
Histone-lysine N-methyltransferase 2A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM588052 medium
; target=Histone-lysine N-methyltransferase 2A
Q8NEZ4 KMT2C;HALR;KIAA1506;MLL3
Histone-lysine N-methyltransferase 2C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM588052 medium
; target=Histone-lysine N-methyltransferase 2C
Q96L73 NSD1;ARA267;KMT3B
Histone-lysine N-methyltransferase, H3 lysine-36 specific		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM588052 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:BDBM588052 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588052 Open - 10.7270/Q23J3JQ7 PMID: 28741798
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)O[C@@](C)([C@H]2CC[C@H](N(C)C)CC2)O3)c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029345/BDB029345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029345/BDB029345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029345/BDB029345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029345/BDB029345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029345/BDB029345.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM588052 IC50 1 nM Very high DOI: 10.7270/Q23J3JQ7
PMID: 28741798 		1
Histone-lysine N-methyltransferase 2C
Q8NEZ4
E3 ligase component 		BindingDB:BDBM588052 IC50 1 nM Very high DOI: 10.7270/Q23J3JQ7
PMID: 28741798 		1
Histone-lysine N-methyltransferase 2D
O14686
E3 ligase component 		BindingDB:BDBM588052 IC50 1 nM Very high DOI: 10.7270/Q23J3JQ7
PMID: 28741798 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM588052 IC50 1 nM Very high DOI: 10.7270/Q23J3JQ7
PMID: 28741798 		3 source records
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM588052 IC50 1 nM Very high DOI: 10.7270/Q23J3JQ7
PMID: 28741798 		1
Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q96L73
E3 ligase component 		BindingDB:BDBM588052 IC50 1 nM Very high DOI: 10.7270/Q23J3JQ7
PMID: 28741798 		1