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Rebastinib

E3L007864
Internal ID: BDB007864
Activity data available Local docking-ready structure
Dock with O14965 Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB007864/BDB007864.sdf
Basic Properties
Compound ID
E3L007864
Internal ID
BDB007864
Molecular formula
C30H28FN7O3
Molecular weight
553.598000
Exact mass
553.223766
XLogP
6.0480
TPSA
123.0600
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 39.00000000 nM
2 activity record(s) imported
InChIKey
WVXNSAVVKYZVOE-UHFFFAOYSA-N
SMILES
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1
Aliases
BDBM185674 (preferred) Rebastinib (source_name) BDBM185674 (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:BDBM185674 medium
; target=Aurora kinase A
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM185674 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM185674 Open - 10.7270/Q2N302PB PMID: 21481795
PubChem CID25066467 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007864/BDB007864.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007864/BDB007864.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007864/BDB007864.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007864/BDB007864.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007864/BDB007864.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM185674 IC50 >5000 nM Low DOI: 10.7270/Q2N302PB
PMID: 21481795 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM185674 IC50 39 nM High DOI: 10.7270/Q2N302PB
PMID: 21481795 		1