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N-(3-bromophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

E3L061876
Internal ID: BDB061876
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB061876/BDB061876.sdf
Basic Properties
Compound ID
E3L061876
Internal ID
BDB061876
Molecular formula
C12H9BrN4
Molecular weight
289.136000
Exact mass
288.001058
XLogP
3.4640
TPSA
53.6000
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 1990.00000000 nM
6 activity record(s) imported
InChIKey
CGTJZAKCIVQOPI-UHFFFAOYSA-N
SMILES
Brc1cccc(Nc2ncnc3[nH]ccc23)c1
Aliases
BDBM50587891 (preferred) N-(3-bromophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (source_name) BDBM50587891 (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:BDBM50587891 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50587891 Open - 10.7270/Q2H135ZC; 10.7270/Q2GM8C9S; 10.7270/Q24M98S3; 10.7270/Q2CC15F3; 10.7270/Q2K078D7 PMID: 34020340; 34749202; 32916311
PubChem CID57045449 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Brc1cccc(Nc2ncnc3[nH]ccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061876/BDB061876.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061876/BDB061876.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061876/BDB061876.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061876/BDB061876.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061876/BDB061876.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50587891 IC50 1990 nM Low DOI: 10.7270/Q24M98S3
PMID: 32916311 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50587891 IC50 1990 nM Low DOI: 10.7270/Q2H135ZC
PMID: 34020340 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50587891 IC50 1990 nM Low DOI: 10.7270/Q2GM8C9S
PMID: 34749202 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50587891 Kd 3400 nM Low DOI: 10.7270/Q2H135ZC
PMID: 34020340 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50587891 Kd 3400 nM Low DOI: 10.7270/Q2CC15F3 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50587891 Kd 3400 nM Low DOI: 10.7270/Q2K078D7 1