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BDBM50081537

E3L045493
Internal ID: BDB045493
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045493/BDB045493.sdf
Basic Properties
Compound ID
E3L045493
Internal ID
BDB045493
Molecular formula
C30H31N5O2
Molecular weight
493.611000
Exact mass
493.247775
XLogP
4.9981
TPSA
94.1400
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
37 / 7
Activity summary
IC50 unknown 1300.00000000 nM
2 activity record(s) imported
InChIKey
DUKJABPGWUISRC-SBZVUBOMSA-N
SMILES
O=C(N[C@@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
Aliases
BDBM50081537 (preferred) N-[(R)-cyclopropyl(pyridin-2-yl)methyl]-3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-1H-indazole-5-carboxamide (source_name) BDBM50081537 (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:BDBM50081537 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50081537 Open - 10.1021/jm501740a PMID: 25763473
PubChem CID118735390 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N[C@@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045493/BDB045493.sdf RDKit 3D generation failed; generated from canonical SMILES by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045493/BDB045493.mol2 RDKit 3D generation failed; generated from canonical SMILES by Open Babel fallback
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045493/BDB045493.pdbqt RDKit 3D generation failed; generated from canonical SMILES by Open Babel fallback
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045493/BDB045493.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045493/BDB045493.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50081537 IC50 1300 nM Low DOI: 10.1021/jm501740a
PMID: 25763473 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50081537 EC50 >6000 nM Low DOI: 10.1021/jm501740a
PMID: 25763473 		1