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CFI-400945 free base

E3L045357
Internal ID: BDB045357
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045357/BDB045357.sdf
Basic Properties
Compound ID
E3L045357
Internal ID
BDB045357
Molecular formula
C33H34N4O3
Molecular weight
534.660000
Exact mass
534.263091
XLogP
5.7285
TPSA
79.4800
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 7
Activity summary
IC50 unknown 43.00000000 nM
5 activity record(s) imported
InChIKey
DADASRPKWOGKCU-FVTQAUBDSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5C[C@@H](C)O[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2
Aliases
BDBM50073587 (preferred) CFI-400945 free base (source_name) BDBM50073587 (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:BDBM50073587 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50073587 Open - 10.7270/Q2K939WH; 10.7270/Q2SF319T; 10.1021/jm5005336; 10.1016/j.ejmech.2015.03.020 PMID: 25723005; 25791677
PubChem CID58486178 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5C[C@@H](C)O[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045357/BDB045357.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045357/BDB045357.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045357/BDB045357.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045357/BDB045357.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045357/BDB045357.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50073587 IC50 140 nM Moderate DOI: 10.1021/jm5005336
PMID: 25723005 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50073587 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 2 source records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50073587 IC50 43 nM High DOI: 10.7270/Q2SF319T 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50073587 EC50 510 nM Moderate DOI: 10.1016/j.ejmech.2015.03.020
PMID: 25791677 		1