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BDBM31094

E3L001327
Internal ID: BDB001327
Activity data available Local docking-ready structure
Dock with O14965 Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB001327/BDB001327.sdf
Basic Properties
Compound ID
E3L001327
Internal ID
BDB001327
Molecular formula
C35H30N4O4
Molecular weight
570.649000
Exact mass
570.226705
XLogP
5.9068
TPSA
77.7300
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
43 / 9
Activity summary
Kd unknown 120.00000000 nM
2 activity record(s) imported
InChIKey
BMGQWWVMWDBQGC-PZFYLCKJSA-N
SMILES
CO[C@H]1[C@@H](N(C)C(=O)c2ccccc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
Aliases
BDBM31094 (preferred) BDBM31094 (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:BDBM31094 medium
; target=Aurora kinase A
O95835 LATS1;WARTS
Serine/threonine-protein kinase LATS1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM31094 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31094 Open - 10.7270/Q2NC5ZHH; 10.7270/Q2319T7C
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1[C@@H](N(C)C(=O)c2ccccc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001327/BDB001327.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001327/BDB001327.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001327/BDB001327.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001327/BDB001327.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001327/BDB001327.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31094 Kd 120 nM Moderate DOI: 10.7270/Q2NC5ZHH 1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM31094 Kd 1100 nM Low DOI: 10.7270/Q2319T7C 1