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Bi 2536

E3L000762
Internal ID: BDB000762
Activity data available Local docking-ready structure
Dock with O14965 Dock with O95835 Dock with P51617 Dock with Q12830 Dock with Q13233 Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB000762/BDB000762.sdf
Basic Properties
Compound ID
E3L000762
Internal ID
BDB000762
Molecular formula
C28H39N7O3
Molecular weight
521.666000
Exact mass
521.311438
XLogP
3.5568
TPSA
102.9300
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
Kd unknown 1900.00000000 nM
7 activity record(s) imported
InChIKey
XQVVPGYIWAGRNI-JOCHJYFZSA-N
SMILES
CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
Aliases
BDBM25121 (preferred) Bi 2536 (source_name) BDBM25121 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM25121 medium
; target=Aurora kinase A
O95835 LATS1;WARTS
Serine/threonine-protein kinase LATS1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM25121 medium
; target=Serine/threonine-protein kinase LATS1
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM25121 medium
; target=Interleukin-1 receptor-associated kinase 1
Q12830 BPTF;FAC1;FALZ
Nucleosome-remodeling factor subunit BPTF		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM25121 medium
; target=Nucleosome-remodeling factor subunit BPTF
Q13233 MAP3K1;MAPKKK1;MEKK;MEKK1
Mitogen-activated protein kinase kinase kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM25121 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM25121 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM25121 Open - 10.7270/Q2474GMN; 10.1038/nbt.1990; 10.1021/acs.jmedchem.1c00721 PMID: 17291758; 22037378; 34375106
PubChem CID11364421 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000762/BDB000762.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000762/BDB000762.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000762/BDB000762.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000762/BDB000762.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000762/BDB000762.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM25121 IC50 >10000 nM Low DOI: 10.7270/Q2474GMN
PMID: 17291758 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM25121 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM25121 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM25121 Kd 1900 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM25121 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM25121 Kd 37000 nM Low DOI: 10.1021/acs.jmedchem.1c00721
PMID: 34375106 		1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM25121 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1