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BDBM116691

E3L004876
Internal ID: BDB004876
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004876/BDB004876.sdf
Basic Properties
Compound ID
E3L004876
Internal ID
BDB004876
Molecular formula
C24H22F3N7O2
Molecular weight
497.481000
Exact mass
497.178708
XLogP
4.3893
TPSA
127.8200
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 2.90000000 nM
1 activity record(s) imported
InChIKey
KXICNNJQUUCJQT-UHFFFAOYSA-N
SMILES
CCn1nc(C(F)(F)F)cc1C(=O)Nc1cccc(C(C)Nc2ncnc3c(C(N)=O)cccc23)c1
Aliases
BDBM116691 (preferred) 4-[1-[3-[[2-Ethyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide (source_name) BDBM116691 (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:BDBM116691 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116691 Open - 10.7270/Q21G0JZX
PubChem CID66763754 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1nc(C(F)(F)F)cc1C(=O)Nc1cccc(C(C)Nc2ncnc3c(C(N)=O)cccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004876/BDB004876.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004876/BDB004876.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004876/BDB004876.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004876/BDB004876.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004876/BDB004876.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116691 IC50 2.9 nM Very high DOI: 10.7270/Q21G0JZX 1