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(-)-Staurosporine

E3L001329
Internal ID: BDB001329
Activity data available Local docking-ready structure
Dock with O14965 Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB001329/BDB001329.sdf
Basic Properties
Compound ID
E3L001329
Internal ID
BDB001329
Molecular formula
C28H26N4O3
Molecular weight
466.541000
Exact mass
466.200491
XLogP
4.3540
TPSA
69.4500
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
35 / 8
Activity summary
Kd unknown 42.00000000 nM
2 activity record(s) imported
InChIKey
HKSZLNNOFSGOKW-HMWZOHBLSA-N
SMILES
CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
Aliases
BDBM31096 (preferred) (-)-Staurosporine (source_name) BDBM31096 (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:BDBM31096 medium
; target=Aurora kinase A
O95835 LATS1;WARTS
Serine/threonine-protein kinase LATS1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM31096 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31096 Open - 10.7270/Q2NC5ZHH; 10.7270/Q2319T7C
PubChem CID451705 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001329/BDB001329.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001329/BDB001329.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001329/BDB001329.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001329/BDB001329.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001329/BDB001329.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31096 Kd 110 nM Moderate DOI: 10.7270/Q2NC5ZHH 1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM31096 Kd 42 nM High DOI: 10.7270/Q2319T7C 1