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5-(2-Amino-4-pyrimidinyl)-1H-pyrrole-3-carboxamide

E3L053977
Internal ID: BDB053977
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053977/BDB053977.sdf
Basic Properties
Compound ID
E3L053977
Internal ID
BDB053977
Molecular formula
C9H9N5O
Molecular weight
203.205000
Exact mass
203.080710
XLogP
0.1528
TPSA
110.6800
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
LZHRODNGEZPNSC-UHFFFAOYSA-N
SMILES
NC(=O)c1c[nH]c(-c2ccnc(N)n2)c1
Aliases
BDBM50361097 (preferred) 5-(2-Amino-4-pyrimidinyl)-1H-pyrrole-3-carboxamide (source_name) BDBM50361097 (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:BDBM50361097 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50361097 Open - 10.1016/j.bmcl.2011.11.065 PMID: 22154349
PubChem CID57402115 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1c[nH]c(-c2ccnc(N)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053977/BDB053977.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053977/BDB053977.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053977/BDB053977.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053977/BDB053977.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053977/BDB053977.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50361097 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2011.11.065
PMID: 22154349 		1